From 0f02ecc7f871ec2f77668b1d24ff3f85c83a8feb Mon Sep 17 00:00:00 2001 From: tberkel Date: Wed, 30 Oct 2024 21:23:35 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20pyscf/py?= =?UTF-8?q?scf.github.io@5ca4b51da9293afdc962b8f1085c4a3919bb8217=20?= =?UTF-8?q?=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- docs/_sources/user/gpu.rst.txt | 54 +++++++++++++++++++++++++--- docs/objects.inv | Bin 171421 -> 171499 bytes docs/pyscf_api_docs/pyscf.md.html | 2 +- docs/searchindex.js | 2 +- docs/user/gpu.html | 57 ++++++++++++++++++++++++++---- source/user/gpu.rst | 54 +++++++++++++++++++++++++--- 6 files changed, 151 insertions(+), 18 deletions(-) diff --git a/docs/_sources/user/gpu.rst.txt b/docs/_sources/user/gpu.rst.txt index 88695f4b9..d942cfe1d 100644 --- a/docs/_sources/user/gpu.rst.txt +++ b/docs/_sources/user/gpu.rst.txt @@ -39,10 +39,20 @@ The binary package of GPU4PySCF is released based on the CUDA version. Usage of GPU4PySCF ================== -GPU4PySCF APIs are designed to be compatible with PySCF. When supported, high-level functions and objects are named the same as PySCF. But, GPU4PySCF classes do not directly inherit from PySCF class. -PySCF objects and GPU4PySCF objects can be converted into each other by :func:`to_gpu` and :func:`to_cpu`. In the conversion, the numpy arrays will be converted into cupy array. And the functions will be omitted if they are not supported with GPU acceleration. +The GPU4PySCF APIs are designed to maintain compatibility with PySCF. The +classes and methods in GPU4PySCF are named identically to those in PySCF, +ensuring a familiar interface for users. However, GPU4PySCF classes do not +directly inherit from PySCF classes. -One can use the two modes to accelerate the calculations: directly use GPU4PySCF object:: +PySCF objects and GPU4PySCF objects can be converted to each other using the `to_gpu` and `to_cpu` methods. +The conversion process can automatically, recursively translate all attributes between GPU and CPU instances. +For example, numpy arrays on the CPU are converted into CuPy arrays on the GPU, and vice versa. +If certain attributes are exclusive to either the CPU or GPU, these attributes will be appropriately handled. +They are omitted or specifically converted, depending on the target platform. + +There are two approaches to execute the computation on GPU. + +1. Directly import GPU4PySCF classes and methods:: import pyscf from gpu4pyscf.dft import rks @@ -65,7 +75,7 @@ One can use the two modes to accelerate the calculations: directly use GPU4PySCF h = mf.Hessian() h_dft = h.kernel() # compute analytical Hessian -Alternatively, one can convert PySCF object to the corresponding GPU4PySCF object with :func:`to_gpu` since PySCF 2.5.0 :: +2. Convert PySCF object to the corresponding GPU4PySCF object with :func:`to_gpu`:: import pyscf from pyscf.dft import rks @@ -82,10 +92,44 @@ Alternatively, one can convert PySCF object to the corresponding GPU4PySCF objec When the GPU task is done, the GPU4PySCF object can be converted into the corresponding PySCF object via :func:`mf.to_cpu()`. -Then, more sophisticated methods in PySCF can apply. One can also convert the individual CuPy array to numpy array with `Cupy APIs`_. + +In GPU4PySCF, wavefunctions, density matrices, and other array data are stored in CuPy arrays. +To transfer these data to NumPy arrays on the CPU, the `.get()` method of the CuPy array can be invoked. +For more detailed information on handling CuPy array conversions, please refer to the `CuPy APIs` documentation. .. Cupy APIs: https://docs.cupy.dev/en/stable/user_guide/index.html +GPU4PySCF and PySCF Hybrid Programming +====================================== +GPU4PySCF allows for seamless integration with existing PySCF programs, enabling +a hybrid approach that leverages both CPU and GPU resources in the program. This +integration is facilitated through the use of `to_gpu()` and `to_cpu()` +functions, which convert PySCF instances between CPU and GPU. + +For instance, we can perform DFT calculations on GPU to obtain a set of DFT +orbitals followed by orbital localization using the Boys method on the CPU:: + + import pyscf + from pyscf import lo + mol = pyscf.M(atom = ''' + O 0.0000000000 -0.0000000000 0.1174000000 + H -0.7570000000 -0.0000000000 -0.4696000000 + H 0.7570000000 0.0000000000 -0.4696000000 + ''', basis='def2-tzvpp') + + # Perform DFT computation on GPU + mf = mol.RKS(xc='b3lyp').to_gpu().run() + + # Transfer the computation back to CPU and continue the tasks on the CPU + mf = mf.to_cpu() + loc_orb = lo.Boys(mol, mf.mo_coeff[:,[2,3,4]]).kernel() + +**GPU Implementation Availability**: The `to_gpu` method is implemented for +almost all methods in PySCF. However, the actual availability of GPU4PySCF +implementations for specific modules may vary. If a GPU4PySCF module is +available, `to_gpu` will return a GPU4PySCF instance. Otherwise, it will raise a +`NotImplementedError`. + Functionalities supported by GPU4PySCF ====================================== .. list-table:: diff --git a/docs/objects.inv b/docs/objects.inv index d02ab15134963f92ca8ec88564677fdd81de256d..5f819be5f1de08ca1e220e6a443de14bbe93daf0 100644 GIT binary patch delta 26991 zcmY&fW0WRMtRC*zwr$(CZQJHMJGRZ8*|BZgwr!g`cfND~-1{Tvq*6~;cco6Hl2kgU z1Nx!^Iv^Oh5u}3=(A(d_AHZp1WJF}f=@K!n)&CGhYsh!Kym|$VdAutY9c$8(iwsg1 z43QM5W`dVrgJBUtWDAA#xuzu1mN^%E7^yp0$G?0~4RXX-X+dS!_7{Um&&P7m5>r0% zuvF|a6uWHze`Uc$Ft!yOYz5CA`D;D@7_~EADO)HlM^<|npwHz^wSf7>U}k(4TC~c> zs^KvXf}*lRE5Tsq4fa-j-eA0vdXP_3z^Kl25~eflQ}R!TynIZUsOK92=^v* z<;!Yn5(&f?(8ezVYt$#YEN4U%z#c+o1QR~#rg!+q+3AgqDU?3H!Mr7p`riUOQ)uX% zmWEbiCbF*F@)A;2VDNG*^{~H`*&0I``gPhLS1-Ow64!rLS(yES5u$6YWwJFQ#2^{v+-@|fE{s+a8wN5G-9QNgA02~gr=$NeWdM6dS%~qi^^`}xu z!7EiOO~wQ@JsY!Cp>p&~LbW;fcYFosg>724T4_j_6V*T){bf7X<5~ShKSV7;ugWp`VRtgpLTK zIB4RU=6ZsdCE5#Rl{AsLjjno~8kgqQBC0l^7~KL@YlwT>v)s`IzTAFo7q&`A0=wC% 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Submodules

pyscf.md.distributions module#

-pyscf.md.distributions.MaxwellBoltzmannVelocity(mol, T=298.15, rng=Generator(PCG64) at 0x7F7B2FDECAC0)[source]#
+pyscf.md.distributions.MaxwellBoltzmannVelocity(mol, T=298.15, rng=Generator(PCG64) at 0x7F60D3EE8AC0)[source]#

Computes velocities for a molecular structure using a Maxwell-Boltzmann distribution. Args:

diff --git a/docs/searchindex.js b/docs/searchindex.js index 4f62c000e..f23fca0ce 100644 --- a/docs/searchindex.js +++ b/docs/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"1) Install with pip": [[26, "install-with-pip"]], "1- and 2-Electron Integrals": [[110, "and-2-electron-integrals"]], "2) Build from source with pip": [[26, "build-from-source-with-pip"]], "2nd PySCF Developers Meeting": [[43, "nd-pyscf-developers-meeting"]], "3) Build from source": [[26, "build-from-source"]], "4) Installation with conda": [[26, "installation-with-conda"]], "5) Installation on Fedora": [[26, "installation-on-fedora"]], "6) PySCF docker image": [[26, "pyscf-docker-image"]], ":widths: 25 25 25 25\n :header-rows: 1": [[120, "id2"], [120, "id3"]], "AO evaluation on grids": [[15, "ao-evaluation-on-grids"]], "AO to MO transformation": [[6, "ao-to-mo-transformation"]], "API conventions": [[10, "api-conventions"]], "API documentation": [[42, "api-documentation"]], "About PySCF": [[0, "about-pyscf"]], "Access AO integrals": [[15, "access-ao-integrals"], [121, "access-ao-integrals"]], "Accessing AO integrals": [[132, "accessing-ao-integrals"], [135, "accessing-ao-integrals"]], "Add-ons": [[134, "add-ons"]], "Adjustable Parameters": [[140, "adjustable-parameters"]], "Advanced Examples": [[36, "advanced-examples"]], "Advanced build options": [[26, "advanced-build-options"], [124, "advanced-build-options"]], "Advanced examples": [[115, "advanced-examples"]], "Algebraic Diagrammatic Construction": [[47, "algebraic-diagrammatic-construction"]], "Algebraic diagrammatic construction (ADC)": [[111, "algebraic-diagrammatic-construction-adc"]], "Algorithms and job control": [[111, "algorithms-and-job-control"]], "Analysis of spectroscopic properties": [[111, "analysis-of-spectroscopic-properties"]], "Analytic continuation": [[122, "analytic-continuation"]], "Analytical Nonadiabatic Coupling Vectors": [[72, "analytical-nonadiabatic-coupling-vectors"]], "Analytical eph matrix elements": [[117, "analytical-eph-matrix-elements"]], "Analytical nuclear gradients": [[61, "analytical-nuclear-gradients"]], "Arbitrary order moment calculations": [[5, "arbitrary-order-moment-calculations"]], "Attributes": [[88, "attributes"]], "Auxiliary second-order Green\u2019s function perturbation theory": [[48, "auxiliary-second-order-green-s-function-perturbation-theory"]], "Auxiliary second-order Green\u2019s function perturbation theory (AGF2)": [[5, "auxiliary-second-order-green-s-function-perturbation-theory-agf2"], [112, "auxiliary-second-order-green-s-function-perturbation-theory-agf2"]], "Auxiliary space objects": [[5, "auxiliary-space-objects"]], "Avoid t2 storage": [[128, "avoid-t2-storage"]], "Background": [[128, "background"]], "Band structure calculations": [[134, "band-structure-calculations"]], "Basics": [[119, "basics"]], "Basis format": [[121, "basis-format"]], "Basis set": [[121, "basis-set"]], "Basis set and pseudopotential": [[132, "basis-set-and-pseudopotential"]], "Basis set and pseudopotentials": [[135, "basis-set-and-pseudopotentials"]], "Benchmark data": [[2, "benchmark-data"]], "Board of directors": [[0, "board-of-directors"]], "Build from source": [[124, "build-from-source"]], "Build from source with pip": [[124, "build-from-source-with-pip"]], "Building a crystal": [[135, "building-a-crystal"]], "Building molecules and crystals": [[123, null]], "CASCI": [[126, "casci"]], "CASSCF": [[1, "casscf"], [126, "casscf"]], "CISD Coefficients and amplitudes": [[9, "cisd-coefficients-and-amplitudes"]], "CISD amplitudes": [[9, "cisd-amplitudes"]], "CISD coefficients": [[9, "cisd-coefficients"]], "CMake config file": [[26, "cmake-config-file"], [124, "cmake-config-file"]], "CMake options": [[26, "cmake-options"], [124, "cmake-options"]], "Callback": [[119, "callback"]], "Choice of DF method": [[131, "choice-of-df-method"]], "Choice of auxiliary basis": [[115, "choice-of-auxiliary-basis"]], "Class and function behaviors": [[143, "class-and-function-behaviors"]], "Code standard": [[10, "code-standard"]], "Common examples": [[26, "common-examples"]], "Complete Active Space Configuration Interaction & Self-Consistent Field": [[110, "complete-active-space-configuration-interaction-self-consistent-field"]], "Compressed Perturber Functions": [[129, "compressed-perturber-functions"]], "Computational resources": [[131, "computational-resources"]], "Configuration interaction": [[8, "configuration-interaction"]], "Configuration interaction (CISD and FCI)": [[114, "configuration-interaction-cisd-and-fci"]], "Configuration interaction singles and doubles (CISD)": [[114, "configuration-interaction-singles-and-doubles-cisd"]], "Constraints": [[119, "constraints"]], "Contour deformation": [[122, "contour-deformation"]], "Contributor Guide": [[16, "contributor-guide"]], "Controlling DF error": [[131, "controlling-df-error"]], "Converging SCF iterations": [[139, "converging-scf-iterations"]], "Correlated Wave Function Theory": [[110, "correlated-wave-function-theory"]], "Coupled Cluster": [[50, "coupled-cluster"]], "Coupled Cluster Methods": [[7, "coupled-cluster-methods"]], "Coupled-cluster theory": [[113, "coupled-cluster-theory"]], "Crystal structure": [[132, "crystal-structure"], [135, "crystal-structure"]], "Crystal unit cell": [[15, "crystal-unit-cell"]], "Custom Hamiltonians": [[19, "custom-hamiltonians"]], "Customizing xc functionals": [[116, "customizing-xc-functionals"]], "DF-MP2 densities": [[128, "df-mp2-densities"]], "DMRG solvers": [[26, "dmrg-solvers"]], "Decoration pipe": [[1, "decoration-pipe"]], "Density Fitting Techniques": [[110, "density-fitting-techniques"]], "Density fitting": [[11, "density-fitting"], [53, "density-fitting"], [134, "density-fitting"]], "Density fitting (DF)": [[115, "density-fitting-df"]], "Density fitting for crystalline calculations": [[131, "density-fitting-for-crystalline-calculations"]], "Density functional theory": [[56, "density-functional-theory"]], "Density functional theory (DFT)": [[12, "density-functional-theory-dft"], [116, "density-functional-theory-dft"]], "Density-fitted MP2 (DF-MP2)": [[128, "density-fitted-mp2-df-mp2"]], "Developer Guide": [[23, "developer-guide"]], "Dispersion corrections": [[116, "dispersion-corrections"]], "Docker image": [[124, "docker-image"]], "ECP": [[121, "ecp"]], "Electron Phonon Coupling": [[13, "electron-phonon-coupling"]], "Electron-phonon coupling": [[117, "electron-phonon-coupling"]], "Electronic structure methods": [[123, null]], "Embed Using iframe and HTML": [[44, "embed-using-iframe-and-html"]], "Environment variable PYSCF_EXT_PATH": [[118, "environment-variable-pyscf-ext-path"]], "Environment variables and global configurations": [[124, "environment-variables-and-global-configurations"]], "Environment variables and global configures": [[26, "environment-variables-and-global-configures"]], "Equation-of-motion coupled-cluster theory": [[113, "equation-of-motion-coupled-cluster-theory"]], "Exact": [[122, "exact"]], "Examples": [[29, "examples"], [30, "examples"], [32, "examples"], [41, "examples"], [88, "examples"], [88, "id23"], [133, "examples"]], "Excited states": [[119, "excited-states"]], "Extension modules": [[26, "extension-modules"]], "Extensions": [[118, "extensions"], [123, null]], "External Approximate Full Configuration Interaction Solvers": [[110, "external-approximate-full-configuration-interaction-solvers"]], "FCI": [[1, "fci"]], "FCI coefficients": [[9, "fci-coefficients"]], "FFTDF": [[131, "fftdf"]], "Filtering noisy frequencies": [[117, "filtering-noisy-frequencies"]], "Finite difference": [[117, "finite-difference"]], "Finite-size effects": [[134, "finite-size-effects"]], "First order electron phonon matrix": [[58, "first-order-electron-phonon-matrix"]], "Fock loop": [[5, "fock-loop"]], "Frequency integration": [[122, "frequency-integration"]], "Frozen orbitals": [[113, "frozen-orbitals"], [114, "frozen-orbitals"], [128, "frozen-orbitals"]], "Frozen-orbital MCSCF": [[126, "frozen-orbital-mcscf"]], "Full CI solver": [[14, "full-ci-solver"]], "Full Configuration Interaction": [[110, "full-configuration-interaction"]], "Full configuration interaction (FCI)": [[114, "full-configuration-interaction-fci"]], "Functionalities supported by GPU4PySCF": [[120, "functionalities-supported-by-gpu4pyscf"]], "Funding": [[0, "funding"]], "GDF": [[131, "gdf"]], "GPU Acceleration (GPU4PySCF)": [[120, "gpu-acceleration-gpu4pyscf"]], "GW approximation": [[122, "gw-approximation"]], "General Integral transformation module": [[49, "general-integral-transformation-module"]], "General considerations": [[10, "general-considerations"], [115, "general-considerations"]], "General designs": [[22, "general-designs"]], "Generalized KS and collinearity": [[116, "generalized-ks-and-collinearity"]], "Geometry": [[121, "geometry"]], "Geometry Opt in PySCF": [[44, "geometry-opt-in-pyscf"]], "Geometry Optimization": [[110, "geometry-optimization"]], "Geometry and lattice vectors": [[135, "geometry-and-lattice-vectors"]], "Geometry optimization": [[119, "geometry-optimization"]], "Getting started": [[123, null]], "Global configurations": [[22, "global-configurations"], [143, "global-configurations"]], "Hartree-Fock": [[99, "hartree-fock"], [110, "hartree-fock"]], "Here\u2019s how we can include an image": [[44, "here-s-how-we-can-include-an-image"]], "How to choose integral scheme": [[134, "how-to-choose-integral-scheme"]], "How to cite": [[0, "how-to-cite"]], "How to contribute": [[4, "how-to-contribute"]], "How to install PySCF": [[124, "how-to-install-pyscf"]], "How to install extensions": [[118, "how-to-install-extensions"]], "How to install extensions (advanced)": [[118, "how-to-install-extensions-advanced"]], "How to make an extension": [[4, "how-to-make-an-extension"]], "How to release a new version": [[4, "how-to-release-a-new-version"]], "How to use": [[46, "how-to-use"]], "How to use PySCF": [[143, "how-to-use-pyscf"]], "Initial Guess": [[126, "initial-guess"]], "Initial Velocity": [[127, "initial-velocity"]], "Initial guess": [[139, "initial-guess"]], "Initializing a crystal": [[132, "initializing-a-crystal"]], "Initializing a molecule": [[121, "initializing-a-molecule"]], "Input Parsing": [[110, "input-parsing"]], "Install PySCF": [[26, "install-pyscf"]], "Install PySCF extensions": [[26, "install-pyscf-extensions"]], "Install extensions": [[26, "install-extensions"]], "Install extensions (advanced)": [[26, "install-extensions-advanced"]], "Install on Fedora": [[124, "install-on-fedora"]], "Install with conda": [[124, "install-with-conda"]], "Install with pip": [[124, "install-with-pip"]], "Install without internet": [[124, "install-without-internet"]], "Installation": [[120, "installation"]], "Installation without network": [[26, "installation-without-network"]], "Integral-direct CCSD": [[113, "integral-direct-ccsd"]], "Integrals": [[19, "integrals"]], "Integrals & Density Fitting": [[110, "integrals-density-fitting"]], "Integrators": [[127, "integrators"]], "Interfaces": [[27, "interfaces"]], "Interfacing with ASE and Siesta": [[36, "interfacing-with-ase-and-siesta"], [37, "interfacing-with-ase-and-siesta"]], "Internal data structure": [[15, "internal-data-structure"]], "Introduction": [[111, "introduction"], [112, "introduction"], [113, "introduction"], [114, "introduction"], [115, "introduction"], [116, "introduction"], [117, "introduction"], [120, "introduction"], [122, "introduction"], [125, "introduction"], [126, "introduction"], [127, "introduction"], [128, "introduction"], [129, "introduction"], [131, "introduction"], [134, "introduction"], [136, "introduction"], [139, "introduction"], [140, "introduction"], [141, "introduction"], [142, "introduction"]], "Job Control": [[126, "job-control"]], "Job control": [[113, "job-control"], [128, "job-control"]], "K-points": [[132, "k-points"], [135, "k-points"]], "Kernel and Stream functions": [[22, "kernel-and-stream-functions"]], "Kohn-Sham Density Functional Theory": [[110, "kohn-sham-density-functional-theory"]], "Lattice vectors": [[132, "lattice-vectors"]], "Linear dependencies": [[134, "linear-dependencies"], [139, "linear-dependencies"]], "List of features": [[24, "list-of-features"]], "Load the integrals": [[6, "load-the-integrals"]], "Localized orbitals": [[125, "localized-orbitals"]], "Log level": [[66, "log-level"]], "Low-dimensional systems": [[132, "low-dimensional-systems"], [135, "low-dimensional-systems"]], "MDF": [[131, "mdf"]], "MacOS: Library not loaded": [[26, "macos-library-not-loaded"]], "Maintainers": [[0, "maintainers"]], "Matrix element representation": [[117, "matrix-element-representation"]], "Maximum memory": [[66, "maximum-memory"]], "Mean-Field Theory": [[110, "mean-field-theory"]], "Memory requirements": [[5, "memory-requirements"]], "Methods": [[142, "methods"]], "Miscellaneous": [[1, "miscellaneous"]], "Mixing PBC and molecular modules": [[133, "mixing-pbc-and-molecular-modules"]], "Modifying DIIS": [[113, "modifying-diis"]], "Module contents": [[46, "module-pyscf"], [47, "module-pyscf.adc"], [48, "module-pyscf.agf2"], [49, "module-pyscf.ao2mo"], [50, "module-pyscf.cc"], [51, "module-pyscf.ci"], [52, "module-pyscf.data"], [53, "module-pyscf.df"], [54, "module-pyscf.df.grad"], [55, "module-pyscf.df.hessian"], [56, "module-pyscf.dft"], [57, "module-pyscf.dft.xc"], [58, "module-pyscf.eph"], [59, "module-pyscf.fci"], [60, "module-pyscf.geomopt"], [61, "module-pyscf.grad"], [62, "module-pyscf.gto"], [63, "module-pyscf.gto.basis"], [64, "module-pyscf.gw"], [65, "module-pyscf.hessian"], [66, "module-pyscf.lib"], [67, "module-pyscf.lo"], [68, "module-pyscf.mcscf"], [69, "module-pyscf.md"], [70, "module-pyscf.mp"], [71, "module-pyscf.mrpt"], [72, "module-pyscf.nac"], [73, "module-pyscf.pbc"], [74, "module-pyscf.pbc.adc"], [75, "module-pyscf.pbc.ao2mo"], [76, "module-pyscf.pbc.cc"], [77, "module-pyscf.pbc.ci"], [78, "module-pyscf.pbc.df"], [79, "module-pyscf.pbc.dft"], [80, "module-pyscf.pbc.dft.multigrid"], [81, "module-pyscf.pbc.eph"], [82, "module-pyscf.pbc.geomopt"], [83, "module-pyscf.pbc.grad"], [84, "module-pyscf.pbc.gto"], [85, "module-pyscf.pbc.gto.basis"], [86, "module-pyscf.pbc.gto.pseudo"], [87, "module-pyscf.pbc.gw"], [88, "module-pyscf.pbc.lib"], [89, "module-pyscf.pbc.mp"], [90, "module-pyscf.pbc.mpicc"], [91, "module-pyscf.pbc.mpitools"], [92, "module-pyscf.pbc.scf"], [93, "module-pyscf.pbc.symm"], [94, "module-pyscf.pbc.tddft"], [95, "module-pyscf.pbc.tdscf"], [96, "module-pyscf.pbc.tools"], [97, "module-pyscf.pbc.x2c"], [98, "module-pyscf.qmmm"], [99, "module-pyscf.scf"], [100, "module-pyscf.sgx"], [101, "module-pyscf.solvent"], [102, "module-pyscf.solvent.grad"], [103, "module-pyscf.solvent.hessian"], [104, "module-pyscf.soscf"], [105, "module-pyscf.symm"], [106, "module-pyscf.tddft"], [107, "module-pyscf.tdscf"], [108, "module-pyscf.tools"], [109, "module-pyscf.x2c"]], "Modules, classes, and the kernel method": [[143, "modules-classes-and-the-kernel-method"]], "Molecular CISD": [[9, "molecular-cisd"]], "Molecular Dynamics": [[69, "molecular-dynamics"], [127, "molecular-dynamics"]], "Molecular structure": [[121, "molecular-structure"]], "Molecules and Crystal Unit Cells": [[15, "molecules-and-crystal-unit-cells"]], "Multi-configuration SCF": [[17, "multi-configuration-scf"]], "Multi-configuration self-consistent field (MCSCF)": [[126, "multi-configuration-self-consistent-field-mcscf"]], "Multi-reference perturbation theory (MRPT)": [[129, "multi-reference-perturbation-theory-mrpt"]], "Multiconfigurational Methods": [[110, "multiconfigurational-methods"]], "Multigrid": [[134, "multigrid"]], "Naming conventions": [[10, "naming-conventions"]], "Natural Orbitals": [[126, "natural-orbitals"]], "Natural transition orbital analysis": [[142, "natural-transition-orbital-analysis"]], "News": [[43, "news"]], "Nomenclature:": [[9, "nomenclature"]], "Non-Resonant Raman Spectra": [[37, "non-resonant-raman-spectra"]], "Note": [[6, "note"]], "Notes": [[88, "notes"], [88, "id25"]], "Nuclear gradients": [[142, "nuclear-gradients"]], "Numerical grids": [[12, "numerical-grids"]], "Numerical integration": [[12, "numerical-integration"]], "Numerical integration grids": [[116, "numerical-integration-grids"]], "Observables and Properties": [[126, "observables-and-properties"]], "Optimization Settings": [[126, "optimization-settings"]], "Ordering of basis functions": [[121, "ordering-of-basis-functions"]], "Oscillator strengths": [[142, "oscillator-strengths"]], "Other functionalities": [[123, null]], "Other parameters": [[121, "other-parameters"], [132, "other-parameters"], [135, "other-parameters"]], "Output control": [[117, "output-control"]], "Overview": [[5, "overview"], [6, "overview"], [8, "overview"], [12, "overview"], [13, "overview"], [15, "overview"], [19, "overview"]], "PCM model": [[141, "pcm-model"]], "Parallelisation": [[112, "parallelisation"]], "Parameters": [[88, "parameters"], [88, "id1"], [88, "id2"], [88, "id4"], [88, "id5"], [88, "id7"], [88, "id9"], [88, "id11"], [88, "id13"], [88, "id15"], [88, "id17"], [88, "id20"], [88, "id22"], [88, "id24"], [88, "id26"], [88, "id28"], [88, "id30"], [88, "id32"], [88, "id34"], [88, "id36"], [88, "id38"], [88, "id40"], [88, "id42"]], "People": [[0, "people"]], "Periodic Boundary Conditions": [[110, "periodic-boundary-conditions"], [116, "periodic-boundary-conditions"]], "Periodic boundary conditions": [[18, "periodic-boundary-conditions"], [130, "periodic-boundary-conditions"]], "Perturbation Theory, Coupled Cluster, and Algebraic Diagrammatic Constructions": [[110, "perturbation-theory-coupled-cluster-and-algebraic-diagrammatic-constructions"]], "Photoemission spectra": [[112, "photoemission-spectra"]], "Picking an Active Space": [[126, "picking-an-active-space"]], "Pip command": [[118, "pip-command"]], "Pip command for local paths": [[118, "pip-command-for-local-paths"]], "Point group symmetry": [[121, "point-group-symmetry"]], "Polarizable Continuum & COSMO Methods": [[110, "polarizable-continuum-cosmo-methods"]], "Polarizable embedding": [[141, "polarizable-embedding"]], "Post-SCF methods with MM charges": [[136, "post-scf-methods-with-mm-charges"]], "Predefined xc Functionals and Functional Aliases": [[116, "predefined-xc-functionals-and-functional-aliases"]], "Program Reference": [[30, "program-reference"]], "Program reference": [[28, "program-reference"], [29, "program-reference"], [31, "program-reference"], [32, "module-pyscf.geomopt.addons"], [33, "program-reference"], [41, "program-reference"]], "Properties": [[113, "properties"], [114, "properties"], [114, "id3"], [128, "properties"]], "Property calculation": [[142, "property-calculation"]], "Property calculations": [[139, "property-calculations"]], "Pure function and Class": [[22, "pure-function-and-class"]], "PySCF Blog": [[3, "pyscf-blog"]], "PySCF Python-based simulations of chemistry framework": [[46, "pyscf-python-based-simulations-of-chemistry-framework"]], "QM/MM methods": [[136, "qm-mm-methods"]], "Quantum Mechanics/Molecular Mechanics Methods": [[110, "quantum-mechanics-molecular-mechanics-methods"]], "Quantum chemistry with Python": [[25, "quantum-chemistry-with-python"]], "Quickstart": [[110, "quickstart"]], "Raises": [[88, "raises"], [88, "id19"]], "Range-separation integration": [[134, "range-separation-integration"]], "Real-time time-dependent density functional theory": [[138, "real-time-time-dependent-density-functional-theory"]], "Recent Posts": [[3, "recent-posts"]], "References": [[137, "references"]], "Relativistic Effects": [[110, "relativistic-effects"]], "Relativistic calculations": [[144, "relativistic-calculations"]], "Representing a CISD wavefunction": [[9, "representing-a-cisd-wavefunction"]], "Required accuracy": [[131, "required-accuracy"]], "Restart a calculation": [[112, "restart-a-calculation"]], "Restart from an old calculation": [[139, "restart-from-an-old-calculation"]], "Restarting": [[126, "restarting"]], "Returns": [[88, "returns"], [88, "id3"], [88, "id6"], [88, "id8"], [88, "id10"], [88, "id12"], [88, "id14"], [88, "id16"], [88, "id18"], [88, "id21"], [88, "id27"], [88, "id29"], [88, "id31"], [88, "id33"], [88, "id35"], [88, "id37"], [88, "id39"], [88, "id41"], [88, "id43"]], "SCF": [[1, "scf"]], "SCF and DFT methods": [[134, "scf-and-dft-methods"]], "SCF methods with MM charges": [[136, "scf-methods-with-mm-charges"]], "SMD model": [[141, "smd-model"]], "Saving and restarting": [[113, "saving-and-restarting"]], "Saving and reusing DF tensors": [[115, "saving-and-reusing-df-tensors"], [131, "saving-and-reusing-df-tensors"]], "Scalar relativistic correction": [[139, "scalar-relativistic-correction"]], "Scanner": [[22, "scanner"]], "Scanners": [[143, "scanners"]], "Scratch directory": [[66, "scratch-directory"]], "Second-order M\u00f8ller\u2013Plesset perturbation theory (MP2)": [[128, "second-order-mollerplesset-perturbation-theory-mp2"]], "Second-order SCF solver": [[20, "second-order-scf-solver"]], "Self-consistent field (SCF) methods": [[19, "self-consistent-field-scf-methods"], [139, "self-consistent-field-scf-methods"]], "Self-consistent solvents for ground state": [[141, "self-consistent-solvents-for-ground-state"]], "Seminumerical exchange (SGX)": [[140, "seminumerical-exchange-sgx"]], "Serialization": [[15, "serialization"]], "Setting Spin and Symmetry of Wavefunction": [[114, "setting-spin-and-symmetry-of-wavefunction"]], "Shortcuts": [[3, "shortcuts"]], "Simple Polarizability Caculation": [[37, "simple-polarizability-caculation"]], "Smearing": [[134, "smearing"]], "Solvation models": [[141, "solvation-models"]], "Solvent Effects": [[110, "solvent-effects"]], "Solvent for excited states": [[141, "solvent-for-excited-states"]], "Solvent parameters": [[141, "solvent-parameters"]], "Spatially Localized Molecular Orbitals": [[110, 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(pyscf.pbc.dft.numint2c.knumint2c attribute)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.collinear_thrd", false]], "collinear_thrd (pyscf.pbc.dft.numint2c.numint2c attribute)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.collinear_thrd", false]], "combine() (in module pyscf.agf2.aux_space)": [[48, "pyscf.agf2.aux_space.combine", false]], "comp (pyscf.pbc.dft.multigrid.multigrid_pair.rs_grid attribute)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.RS_Grid.comp", false]], "compress() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.compress", false]], "compress() (pyscf.agf2.aux_space.greensfunction method)": [[48, "pyscf.agf2.aux_space.GreensFunction.compress", false]], "compress() (pyscf.agf2.aux_space.selfenergy method)": [[48, "pyscf.agf2.aux_space.SelfEnergy.compress", false]], "compress_approx() (pyscf.mrpt.nevpt2.nevpt method)": [[71, "pyscf.mrpt.nevpt2.NEVPT.compress_approx", false]], "compress_via_gf() (in module pyscf.agf2.aux_space)": [[48, 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method)": [[50, "pyscf.cc.ccsd.CCSDBase.dump_flags", false]], "dump_flags() (pyscf.cc.eom_rccsd.eom method)": [[50, "pyscf.cc.eom_rccsd.EOM.dump_flags", false]], "dump_flags() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.dump_flags", false]], "dump_flags() (pyscf.cc.qcisd.qcisd method)": [[50, "pyscf.cc.qcisd.QCISD.dump_flags", false]], "dump_flags() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.dump_flags", false]], "dump_flags() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.dump_flags", false]], "dump_flags() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.dump_flags", false]], "dump_flags() (pyscf.dft.dks.dks method)": [[56, "pyscf.dft.dks.DKS.dump_flags", false]], "dump_flags() (pyscf.dft.dks.kohnshamdft method)": [[56, "pyscf.dft.dks.KohnShamDFT.dump_flags", false]], "dump_flags() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.dump_flags", false]], "dump_flags() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.dump_flags", false]], "dump_flags() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.dump_flags", false]], "dump_flags() (pyscf.dft.rks.kohnshamdft method)": [[56, "pyscf.dft.rks.KohnShamDFT.dump_flags", false]], "dump_flags() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.dump_flags", false]], "dump_flags() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.dump_flags", false]], "dump_flags() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.dump_flags", false]], "dump_flags() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.dump_flags", false]], "dump_flags() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.dump_flags", false]], "dump_flags() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.dump_flags", false]], "dump_flags() (pyscf.fci.direct_spin0_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin0_symm.FCISolver.dump_flags", false]], "dump_flags() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.dump_flags", false]], "dump_flags() (pyscf.fci.direct_spin1_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin1_symm.FCISolver.dump_flags", false]], "dump_flags() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.dump_flags", false]], "dump_flags() (pyscf.grad.casci.gradients method)": [[61, "pyscf.grad.casci.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.cisd.gradients method)": [[61, "pyscf.grad.cisd.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.dump_flags", false]], "dump_flags() (pyscf.grad.rks.gradients method)": [[61, "pyscf.grad.rks.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.tdrhf.gradients method)": [[61, "pyscf.grad.tdrhf.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.uks.gradients method)": [[61, "pyscf.grad.uks.Gradients.dump_flags", false]], "dump_flags() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.dump_flags", false]], "dump_flags() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.dump_flags", false]], "dump_flags() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.dump_flags", false]], "dump_flags() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.dump_flags", false]], "dump_flags() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.dump_flags", false]], "dump_flags() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.dump_flags", false]], "dump_flags() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.dump_flags", false]], "dump_flags() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.dump_flags", false]], "dump_flags() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.dump_flags", false]], "dump_flags() (pyscf.mcscf.avas.avas method)": [[68, "pyscf.mcscf.avas.AVAS.dump_flags", false]], "dump_flags() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.dump_flags", false]], "dump_flags() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.dump_flags", false]], "dump_flags() (pyscf.mcscf.newton_casscf.casscf method)": [[68, "pyscf.mcscf.newton_casscf.CASSCF.dump_flags", false]], "dump_flags() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.dump_flags", false]], "dump_flags() (pyscf.mcscf.umc1step.ucasscf method)": [[68, "pyscf.mcscf.umc1step.UCASSCF.dump_flags", false]], "dump_flags() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.dump_flags", false]], "dump_flags() (pyscf.mp.dfmp2_native.scsdfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.SCSDFRMP2.dump_flags", false]], "dump_flags() (pyscf.mp.dfump2_native.dfump2 method)": [[70, "pyscf.mp.dfump2_native.DFUMP2.dump_flags", false]], "dump_flags() (pyscf.mp.dfump2_native.scsdfump2 method)": [[70, "pyscf.mp.dfump2_native.SCSDFUMP2.dump_flags", false]], "dump_flags() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.dump_flags", false]], "dump_flags() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.dump_flags", false]], "dump_flags() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.dump_flags", false]], "dump_flags() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.dump_flags", false]], "dump_flags() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.dump_flags", false]], "dump_flags() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.dump_flags", false]], "dump_flags() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.dump_flags", false]], "dump_flags() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.dump_flags", false]], "dump_flags() (pyscf.pbc.df.rsdf.rsgdf method)": [[78, "pyscf.pbc.df.rsdf.RSGDF.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.gen_grid.uniformgrids method)": [[79, "pyscf.pbc.dft.gen_grid.UniformGrids.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.rks.kohnshamdft method)": [[79, "pyscf.pbc.dft.rks.KohnShamDFT.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.dump_flags", false]], "dump_flags() (pyscf.pbc.grad.krks.gradients method)": [[83, "pyscf.pbc.grad.krks.Gradients.dump_flags", false]], "dump_flags() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.dump_flags", false]], "dump_flags() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.dump_flags", false]], "dump_flags() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.dump_flags", false]], "dump_flags() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.dump_flags", false]], "dump_flags() (pyscf.pbc.mp.kmp2_stagger.kmp2_stagger method)": [[89, "pyscf.pbc.mp.kmp2_stagger.KMP2_stagger.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.rsjk.rangeseparatedjkbuilder method)": [[92, "pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.dump_flags", false]], "dump_flags() (pyscf.pbc.tdscf.krhf.ktdbase method)": [[95, "pyscf.pbc.tdscf.krhf.KTDBase.dump_flags", false]], "dump_flags() (pyscf.pbc.x2c.sfx2c1e.spinfreex2chelper method)": [[97, "pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper.dump_flags", false]], "dump_flags() (pyscf.pbc.x2c.x2c1e.spinorbitalx2c1ehelper method)": [[97, "pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper.dump_flags", false]], "dump_flags() (pyscf.qmmm.itrf.qmmmgrad method)": [[98, "pyscf.qmmm.itrf.QMMMGrad.dump_flags", false]], "dump_flags() (pyscf.qmmm.itrf.qmmmscf method)": [[98, "pyscf.qmmm.itrf.QMMMSCF.dump_flags", false]], "dump_flags() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.dump_flags", false]], "dump_flags() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.dump_flags", false]], "dump_flags() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.dump_flags", false]], "dump_flags() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.dump_flags", false]], "dump_flags() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.dump_flags", false]], "dump_flags() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.dump_flags", false]], "dump_flags() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.dump_flags", false]], "dump_flags() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.dump_flags", false]], "dump_flags() (pyscf.sgx.sgx.sgx method)": [[100, "pyscf.sgx.sgx.SGX.dump_flags", false]], "dump_flags() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.dump_flags", false]], "dump_flags() (pyscf.solvent.ddpcm.ddpcm method)": [[101, "pyscf.solvent.ddpcm.ddPCM.dump_flags", false]], "dump_flags() (pyscf.solvent.pcm.pcm method)": [[101, "pyscf.solvent.pcm.PCM.dump_flags", false]], "dump_flags() (pyscf.solvent.smd.smd method)": [[101, "pyscf.solvent.smd.SMD.dump_flags", false]], "dump_flags() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.dump_flags", false]], "dump_flags() (pyscf.x2c.dft.rks method)": [[109, "pyscf.x2c.dft.RKS.dump_flags", false]], "dump_flags() (pyscf.x2c.dft.uks method)": [[109, "pyscf.x2c.dft.UKS.dump_flags", false]], "dump_flags() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.dump_flags", false]], "dump_flags() (pyscf.x2c.x2c.x2chelperbase method)": [[109, "pyscf.x2c.x2c.X2CHelperBase.dump_flags", false]], "dump_flags_gs() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.dump_flags_gs", false]], "dump_flags_gs() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.dump_flags_gs", false]], "dump_info() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.dump_info", false]], "dump_info() (pyscf.pbc.symm.space_group.spacegroup method)": [[93, "pyscf.pbc.symm.space_group.SpaceGroup.dump_info", false]], "dump_info() (pyscf.pbc.symm.symmetry.symmetry method)": [[93, "pyscf.pbc.symm.symmetry.Symmetry.dump_info", false]], "dump_input() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.dump_input", false]], "dump_mcscf() (in module pyscf.mcscf.chkfile)": [[68, "pyscf.mcscf.chkfile.dump_mcscf", false]], "dump_mo() (in module pyscf.tools.chkfile_util)": [[108, "pyscf.tools.chkfile_util.dump_mo", false]], "dump_mo() (in module pyscf.tools.dump_mat)": [[108, "pyscf.tools.dump_mat.dump_mo", false]], "dump_mol() (in module pyscf.lib.chkfile)": [[66, "pyscf.lib.chkfile.dump_mol", false]], "dump_mol_geometry() (in module pyscf.geomopt.addons)": [[32, "pyscf.geomopt.addons.dump_mol_geometry", false], [60, "pyscf.geomopt.addons.dump_mol_geometry", false]], "dump_normal_mode() (in module pyscf.hessian.thermo)": [[65, "pyscf.hessian.thermo.dump_normal_mode", false]], "dump_rec() (in module pyscf.tools.dump_mat)": [[108, "pyscf.tools.dump_mat.dump_rec", false]], "dump_scf() (in module pyscf.scf.chkfile)": [[99, "pyscf.scf.chkfile.dump_scf", false]], "dump_scf() (in module pyscf.tools.molden)": [[108, "pyscf.tools.molden.dump_scf", false]], "dump_scf_summary() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.dump_scf_summary", false]], "dump_scf_summary() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.dump_scf_summary", false]], "dump_status() (in module pyscf.scf.stability)": [[99, "pyscf.scf.stability.dump_status", false]], "dump_symm_adapted_basis() (in module pyscf.symm.basis)": [[105, "pyscf.symm.basis.dump_symm_adapted_basis", false]], "dump_thermo() (in module pyscf.hessian.thermo)": [[65, "pyscf.hessian.thermo.dump_thermo", false]], "dump_tri() (in module pyscf.tools.dump_mat)": [[108, "pyscf.tools.dump_mat.dump_tri", false]], "dumps() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.dumps", false]], "dumps() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.dumps", false]], "dumps() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.dumps", false]], "dumps() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.dumps", false]], "dyall_nuc_mod() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.dyall_nuc_mod", false]], "dynamic_level_shift() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_level_shift", false]], "dynamic_level_shift_() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_level_shift_", false]], "dynamic_occ() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_occ", false]], "dynamic_occ_() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_occ_", false]], "dynamic_sz_() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_sz_", false]], "e_average (pyscf.mcscf.addons.stateaveragemcscf property)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.e_average", false]], "e_corr (pyscf.agf2.ragf2.ragf2 property)": [[48, "pyscf.agf2.ragf2.RAGF2.e_corr", false]], "e_states (pyscf.mcscf.addons.stateaveragemcscf property)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.e_states", false]], "e_tot (pyscf.agf2.ragf2.ragf2 property)": [[48, "pyscf.agf2.ragf2.RAGF2.e_tot", false]], "e_tot (pyscf.cc.ccsd.ccsdbase property)": [[50, "pyscf.cc.ccsd.CCSDBase.e_tot", false]], "e_tot (pyscf.ci.cisd.cisd property)": [[51, "pyscf.ci.cisd.CISD.e_tot", false]], "e_tot (pyscf.fci.direct_spin1.fcibase property)": [[59, "pyscf.fci.direct_spin1.FCIBase.e_tot", false]], "e_tot (pyscf.lib.misc.gradscanner property)": [[66, "pyscf.lib.misc.GradScanner.e_tot", false]], "e_tot (pyscf.mp.dfmp2_native.dfrmp2 property)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.e_tot", false]], "e_tot (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.e_tot", false]], "e_tot (pyscf.tdscf.rhf.tdbase property)": [[107, "pyscf.tdscf.rhf.TDBase.e_tot", false]], "e_tot_scs (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.e_tot_scs", false]], "ea_adc() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.ea_adc", false]], "ea_adc() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.ea_adc", false]], "ea_adc() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.ea_adc", false]], "ea_amplitudes_to_vector() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ea_amplitudes_to_vector", false]], "ea_contract_r_vvvv() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.ea_contract_r_vvvv", false]], "ea_vector_desc (pyscf.pbc.cc.eom_kccsd_rhf.eomea property)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ea_vector_desc", false]], "ea_vector_to_amplitudes() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ea_vector_to_amplitudes", false]], "eaagf2() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.eaagf2", false]], "eaagf2() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.eaagf2", false]], "eaccsd() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd", false]], "eaccsd() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd", false]], "eaccsd() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eaccsd", false]], "eaccsd() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eaccsd", false]], "eaccsd() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eaccsd", false]], "eaccsd() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.eaccsd", false]], "eaccsd() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd", false]], "eaccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eaccsd", false]], "eaccsd() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.eaccsd", false]], "eaccsd() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.eaccsd", false]], "eaccsd_diag() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.eaccsd_diag", false]], "eaccsd_diag() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd_diag", false]], "eaccsd_diag() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eaccsd_diag", false]], "eaccsd_diag() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.eaccsd_diag", false]], "eaccsd_matvec() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.eaccsd_matvec", false]], "eaccsd_matvec() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd_matvec", false]], "eaccsd_matvec() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eaccsd_matvec", false]], "eaccsd_matvec() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.eaccsd_matvec", false]], "eaccsd_star (pyscf.cc.eom_uccsd.eomea attribute)": [[50, "pyscf.cc.eom_uccsd.EOMEA.eaccsd_star", false]], "eaccsd_star() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_star", false]], "eaccsd_star() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_star", false]], "eaccsd_star() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eaccsd_star", false]], "eaccsd_star() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.eaccsd_star", false]], "eaccsd_star_contract() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eaccsd_star_contract", false]], "eaccsd_star_contract() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_star_contract", false]], "eaccsd_star_contract() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_star_contract", false]], "eaccsd_star_contract() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eaccsd_star_contract", false]], "eaccsd_star_contract() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eaccsd_star_contract", false]], "eaccsd_star_contract() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd_star_contract", false]], "eaccsd_star_contract() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.eaccsd_star_contract", false]], "eagfccsd() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.eagfccsd", false]], "ecc (pyscf.cc.ccsd.ccsdbase property)": [[50, "pyscf.cc.ccsd.CCSDBase.ecc", false]], "ecp_int() (in module pyscf.pbc.gto.ecp)": [[84, "pyscf.pbc.gto.ecp.ecp_int", false]], "ediis (class in pyscf.scf.diis)": [[99, "pyscf.scf.diis.EDIIS", false]], "ediis_minimize() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.ediis_minimize", false]], "edmiston (in module pyscf.lo.edmiston)": [[67, "pyscf.lo.edmiston.Edmiston", false]], "edmistonruedenberg (class in pyscf.lo.edmiston)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg", false]], "eea (pyscf.cc.eom_rccsd.eomea property)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eea", false]], "eeccsd() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eeccsd", false]], "eeccsd() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd", false]], "eeccsd() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eeccsd", false]], "eeccsd() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eeccsd", false]], "eeccsd() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd", false]], "eeccsd() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eeccsd", false]], "eeccsd() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eeccsd", false]], "eeccsd() (pyscf.cc.eom_gccsd.eomee method)": [[50, "pyscf.cc.eom_gccsd.EOMEE.eeccsd", false]], "eeccsd() (pyscf.cc.eom_rccsd.eomee method)": [[50, "pyscf.cc.eom_rccsd.EOMEE.eeccsd", false]], "eeccsd() (pyscf.cc.eom_uccsd.eomee method)": [[50, "pyscf.cc.eom_uccsd.EOMEE.eeccsd", false]], "eeccsd() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.eeccsd", false]], "eeccsd() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eeccsd", false]], "eeccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eeccsd", false]], "eeccsd() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.eeccsd", false]], "eeccsd() (pyscf.pbc.cc.eom_kccsd_rhf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE.eeccsd", false]], "eeccsd_cis_approx_slow() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_cis_approx_slow", false]], "eeccsd_diag() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_diag", false]], "eeccsd_diag() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eeccsd_diag", false]], "eeccsd_diag() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eeccsd_diag", false]], "eeccsd_matvec() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eeccsd_matvec", false]], "eeccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eeccsd_matvec", false]], "eeccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_matvec", false]], "eeccsd_matvec() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eeccsd_matvec", false]], "eeccsd_matvec() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eeccsd_matvec", false]], "eeccsd_matvec_sf() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_matvec_sf", false]], "eeccsd_matvec_singlet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_matvec_singlet", false]], "eeccsd_matvec_singlet() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_matvec_singlet", false]], "eeccsd_matvec_singlet_hr1() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_matvec_singlet_Hr1", false]], "eeccsd_matvec_triplet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_matvec_triplet", false]], "eee (pyscf.cc.eom_rccsd.eomee property)": [[50, "pyscf.cc.eom_rccsd.EOMEE.eee", false]], "eig() (in module pyscf.lib.linalg_helper)": [[66, "pyscf.lib.linalg_helper.eig", false]], "eig() (in module pyscf.mcscf.casci_symm)": [[68, "pyscf.mcscf.casci_symm.eig", false]], "eig() (in module pyscf.pbc.scf.kghf_ksymm)": [[92, "pyscf.pbc.scf.kghf_ksymm.eig", false]], "eig() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.eig", false]], "eig() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.eig", false]], "eig() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.eig", false]], "eig() (in module pyscf.tdscf.common_slow)": [[107, "pyscf.tdscf.common_slow.eig", false]], "eig() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.eig", false]], "eig() (pyscf.fci.direct_nosym.fcisolver method)": [[59, "pyscf.fci.direct_nosym.FCISolver.eig", false]], "eig() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.eig", false]], "eig() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.eig", false]], "eig() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.eig", false]], "eig() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.eig", false]], "eig() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.eig", false]], "eig() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.eig", false]], "eig() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.eig", false]], "eig() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.eig", false]], "eig() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.eig", false]], "eig() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.eig", false]], "eig() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.eig", false]], "eig() (pyscf.scf.atom_hf.atomhf1e method)": [[99, "pyscf.scf.atom_hf.AtomHF1e.eig", false]], "eig() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.eig", false]], "eig() (pyscf.scf.atom_hf_pp.atomhf1epp method)": [[99, "pyscf.scf.atom_hf_pp.AtomHF1ePP.eig", false]], "eig() (pyscf.scf.atom_ks.atomsphaveragerks method)": [[99, "pyscf.scf.atom_ks.AtomSphAverageRKS.eig", false]], "eig() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.eig", false]], "eig() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.eig", false]], "eig() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.eig", false]], "eig() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.eig", false]], "eig() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.eig", false]], "eig() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.eig", false]], "eig() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.eig", false]], "eig_block_tridiagonal() (in module pyscf.cc.momgfccsd)": [[50, "pyscf.cc.momgfccsd.eig_block_tridiagonal", false]], "eiggeneral() (in module pyscf.pbc.lib.linalg_helper)": [[88, "pyscf.pbc.lib.linalg_helper.eigGeneral", false]], "eigh() (in module pyscf.lib.linalg_helper)": [[66, "pyscf.lib.linalg_helper.eigh", false]], "eigh() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.eigh", false]], "eigh_block_tridiagonal() (in module pyscf.cc.momgfccsd)": [[50, "pyscf.cc.momgfccsd.eigh_block_tridiagonal", false]], "eigh_by_blocks() (in module pyscf.lib.linalg_helper)": [[66, "pyscf.lib.linalg_helper.eigh_by_blocks", false]], "eigs() (in module pyscf.pbc.lib.linalg_helper)": [[88, "pyscf.pbc.lib.linalg_helper.eigs", false]], "einsum() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.einsum", false]], "eip (pyscf.cc.eom_rccsd.eomip property)": [[50, "pyscf.cc.eom_rccsd.EOMIP.eip", false]], "elements (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.elements", false]], "elements_calc (pyscf.tdscf.common_slow.vindtracker property)": [[107, "pyscf.tdscf.common_slow.VindTracker.elements_calc", false]], "elements_from_hash() (pyscf.pbc.symm.group.finitegroup static method)": [[93, "pyscf.pbc.symm.group.FiniteGroup.elements_from_hash", false]], "elements_from_hash() (pyscf.pbc.symm.group.pointgroup static method)": [[93, "pyscf.pbc.symm.group.PointGroup.elements_from_hash", false]], "elements_total (pyscf.tdscf.common_slow.vindtracker property)": [[107, "pyscf.tdscf.common_slow.VindTracker.elements_total", false]], "emp2 (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.emp2", false]], "emp2_rhf() (in module pyscf.mp.dfmp2_native)": [[70, "pyscf.mp.dfmp2_native.emp2_rhf", false]], "emp2_scs (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.emp2_scs", false]], "emp2_uhf() (in module pyscf.mp.dfump2_native)": [[70, "pyscf.mp.dfump2_native.emp2_uhf", false]], "empty() (in module pyscf.pbc.lib.ktensor)": [[88, "pyscf.pbc.lib.ktensor.empty", false]], "empty_like() (in module pyscf.pbc.lib.ktensor)": [[88, "pyscf.pbc.lib.ktensor.empty_like", false]], "energy() (in module pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.energy", false]], "energy() (in module pyscf.cc.gccsd)": [[50, "pyscf.cc.gccsd.energy", false]], "energy() (in module pyscf.cc.qcisd)": [[50, "pyscf.cc.qcisd.energy", false]], "energy() (in module pyscf.cc.rccsd)": [[50, "pyscf.cc.rccsd.energy", false]], "energy() (in module pyscf.cc.rccsd_slow)": [[50, "pyscf.cc.rccsd_slow.energy", false]], "energy() (in module pyscf.cc.uccsd)": [[50, "pyscf.cc.uccsd.energy", false]], "energy() (in module pyscf.cc.uccsd_slow)": [[50, "pyscf.cc.uccsd_slow.energy", false]], "energy() (in module pyscf.fci.direct_nosym)": [[59, "pyscf.fci.direct_nosym.energy", false]], "energy() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.energy", false]], "energy() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.energy", false]], "energy() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.energy", false]], "energy() (in module pyscf.fci.direct_uhf)": [[59, "pyscf.fci.direct_uhf.energy", false]], "energy() (in module pyscf.mp.gmp2)": [[70, "pyscf.mp.gmp2.energy", false]], "energy() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.energy", false]], "energy() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd)": [[76, "pyscf.pbc.cc.kccsd.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd_rhf)": [[76, "pyscf.pbc.cc.kccsd_rhf.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd_rhf_ksymm)": [[76, "pyscf.pbc.cc.kccsd_rhf_ksymm.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd_uhf)": [[76, "pyscf.pbc.cc.kccsd_uhf.energy", false]], "energy() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.energy", false]], "energy() (in module pyscf.solvent.ddpcm)": [[101, "pyscf.solvent.ddpcm.energy", false]], "energy() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.energy", false]], "energy() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.energy", false]], "energy() (pyscf.cc.qcisd.qcisd method)": [[50, "pyscf.cc.qcisd.QCISD.energy", false]], "energy() (pyscf.cc.qcisd_slow.qcisd method)": [[50, "pyscf.cc.qcisd_slow.QCISD.energy", false]], "energy() (pyscf.cc.rccsd.rccsd method)": [[50, "pyscf.cc.rccsd.RCCSD.energy", false]], "energy() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.energy", false]], "energy() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.energy", false]], "energy() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.energy", false]], "energy() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.energy", false]], "energy() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.energy", false]], "energy() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.energy", false]], "energy() (pyscf.mp.gmp2.gmp2 method)": [[70, "pyscf.mp.gmp2.GMP2.energy", false]], "energy() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.energy", false]], "energy() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.energy", false]], "energy() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.energy", false]], "energy() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.energy", false]], "energy() (pyscf.pbc.cc.kccsd_rhf_ksymm.ksymadaptedrccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD.energy", false]], "energy() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.energy", false]], "energy() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.energy", false]], "energy_1body() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.energy_1body", false]], "energy_1body() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.energy_1body", false]], "energy_1body() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_1body", false]], "energy_1body() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.energy_1body", false]], "energy_2body() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.energy_2body", false]], "energy_2body() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.energy_2body", false]], "energy_2body() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_2body", false]], "energy_2body() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.energy_2body", false]], "energy_elec() (in module pyscf.dft.dks)": [[56, "pyscf.dft.dks.energy_elec", false]], "energy_elec() (in module pyscf.dft.rks)": [[56, "pyscf.dft.rks.energy_elec", false]], "energy_elec() (in module pyscf.dft.uks)": [[56, "pyscf.dft.uks.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.krks)": [[79, "pyscf.pbc.dft.krks.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.krkspu)": [[79, "pyscf.pbc.dft.krkspu.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.kuks)": [[79, "pyscf.pbc.dft.kuks.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.kukspu)": [[79, "pyscf.pbc.dft.kukspu.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.kuhf_ksymm)": [[92, "pyscf.pbc.scf.kuhf_ksymm.energy_elec", false]], "energy_elec() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.energy_elec", false]], "energy_elec() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.energy_elec", false]], "energy_elec() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.energy_elec", false]], "energy_elec() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.energy_elec", false]], "energy_elec() (pyscf.dft.dks.kohnshamdft method)": [[56, "pyscf.dft.dks.KohnShamDFT.energy_elec", false]], "energy_elec() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.energy_elec", false]], "energy_elec() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.energy_elec", false]], "energy_elec() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.energy_elec", false]], "energy_elec() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.energy_elec", false]], "energy_elec() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.energy_elec", false]], "energy_elec() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.energy_elec", false]], "energy_elec() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.energy_elec", false]], "energy_elec() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krkspu.krkspu method)": [[79, "pyscf.pbc.dft.krkspu.KRKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krkspu_ksymm.ksymadaptedkrkspu method)": [[79, "pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kukspu.kukspu method)": [[79, "pyscf.pbc.dft.kukspu.KUKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kukspu_ksymm.ksymadaptedkukspu method)": [[79, "pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.energy_elec", false]], "energy_elec() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.energy_elec", false]], "energy_elec() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.energy_elec", false]], "energy_elec() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.energy_elec", false]], "energy_elec() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.energy_elec", false]], "energy_elec_dferi() (in module pyscf.df.grad.casdm2_util)": [[54, "pyscf.df.grad.casdm2_util.energy_elec_dferi", false]], "energy_f12() (in module pyscf.mp.mp2f12_slow)": [[70, "pyscf.mp.mp2f12_slow.energy_f12", false]], "energy_mp2() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.energy_mp2", false]], "energy_mp2() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.energy_mp2", false]], "energy_mp2() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_mp2", false]], "energy_mp2() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.energy_mp2", false]], "energy_nuc() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.energy_nuc", false]], "energy_nuc() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.energy_nuc", false]], "energy_nuc() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_nuc", false]], "energy_nuc() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.energy_nuc", false]], "energy_nuc() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.energy_nuc", false]], "energy_nuc() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.energy_nuc", false]], "energy_nuc() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.energy_nuc", false]], "energy_nuc() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.energy_nuc", false]], "energy_nuc() (pyscf.qmmm.itrf.qmmmscf method)": [[98, "pyscf.qmmm.itrf.QMMMSCF.energy_nuc", false]], "energy_nuc() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.energy_nuc", false]], "energy_tot() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.energy_tot", false]], "energy_tot() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.energy_tot", false]], "enforce_2p_spin_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.enforce_2p_spin_doublet", false]], "enforce_2p_spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.enforce_2p_spin_ea_doublet", false]], "enforce_2p_spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.enforce_2p_spin_ip_doublet", false]], "enlarge_space() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.enlarge_space", false]], "enlarge_space() (in module pyscf.fci.selected_ci_slow)": [[59, "pyscf.fci.selected_ci_slow.enlarge_space", false]], "enlarge_space() (in module pyscf.fci.selected_ci_spin0)": [[59, "pyscf.fci.selected_ci_spin0.enlarge_space", false]], "enlarge_space() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.enlarge_space", false]], "enlarge_space() (pyscf.fci.selected_ci_spin0.selectedci method)": [[59, "pyscf.fci.selected_ci_spin0.SelectedCI.enlarge_space", false]], "enlarge_space() (pyscf.fci.selected_ci_spin0_symm.selectedci method)": [[59, "pyscf.fci.selected_ci_spin0_symm.SelectedCI.enlarge_space", false]], "entire_space (pyscf.gw.gw_slow.imds property)": [[64, "pyscf.gw.gw_slow.IMDS.entire_space", false]], "entire_space (pyscf.pbc.gw.kgw_slow_supercell.imds property)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.entire_space", false]], "entire_space() (pyscf.gw.gw_slow.abstractimds method)": [[64, "pyscf.gw.gw_slow.AbstractIMDS.entire_space", false]], "enuc (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.enuc", false]], "eom (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOM", false]], "eomea (class in pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.EOMEA", false]], "eomea (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEA", false]], "eomea (class in pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.EOMEA", false]], "eomea (class in pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA", false]], "eomea (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA", false]], "eomea (class in pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA", false]], "eomea() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEA", false]], "eomea() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.EOMEA", false]], "eomea() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.EOMEA", false]], "eomea_method (pyscf.cc.momgfccsd.momgfccsd property)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.eomea_method", false]], "eomea_method() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eomea_method", false]], "eomea_method() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eomea_method", false]], "eomea_method() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.eomea_method", false]], "eomea_method() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eomea_method", false]], "eomea_ta (class in pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.EOMEA_Ta", false]], "eomea_ta (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEA_Ta", false]], "eomea_ta (class in pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA_Ta", false]], "eomea_ta (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA_Ta", false]], "eomea_ta() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEA_Ta", false]], "eomea_ta() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.EOMEA_Ta", false]], "eomee (class in pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.EOMEE", false]], "eomee (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEE", false]], "eomee (class in pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.EOMEE", false]], "eomee (class in pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE", false]], "eomee (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE", false]], "eomee() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEE", false]], "eomee() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.EOMEE", false]], "eomee() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.EOMEE", false]], "eomee_ccsd() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eomee_ccsd", false]], "eomee_ccsd() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.eomee_ccsd", false]], "eomee_ccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eomee_ccsd", false]], "eomee_ccsd_matvec() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eomee_ccsd_matvec", false]], "eomee_ccsd_singlet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eomee_ccsd_singlet", false]], "eomee_ccsd_singlet() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eomee_ccsd_singlet", false]], "eomee_ccsd_singlet() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eomee_ccsd_singlet", false]], "eomee_ccsd_singlet() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eomee_ccsd_singlet", false]], "eomee_ccsd_singlet() (pyscf.cc.eom_rccsd.eomeesinglet method)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet.eomee_ccsd_singlet", false]], "eomee_ccsd_singlet() 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"eomeesinglet (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet", false]], "eomeesinglet (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet", false]], "eomeesinglet() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEESinglet", false]], "eomeespinflip (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip", false]], "eomeespinflip (class in pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip", false]], "eomeespinflip (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEESpinFlip", false]], "eomeespinflip() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEESpinFlip", false]], "eomeespinflip() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.EOMEESpinFlip", false]], "eomeespinkeep (class in pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep", false]], "eomeespinkeep() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.EOMEESpinKeep", false]], "eomeetriplet (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEETriplet", false]], "eomeetriplet (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEETriplet", false]], "eomeetriplet() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEETriplet", false]], "eomip (class in pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.EOMIP", false]], "eomip (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMIP", false]], "eomip (class in pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.EOMIP", false]], "eomip (class in pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP", false]], "eomip (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP", false]], "eomip (class in pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP", false]], "eomip() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMIP", false]], "eomip() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.EOMIP", false]], "eomip() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.EOMIP", false]], "eomip_method (pyscf.cc.momgfccsd.momgfccsd property)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.eomip_method", false]], "eomip_method() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eomip_method", false]], "eomip_method() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eomip_method", false]], "eomip_method() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.eomip_method", false]], "eomip_method() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eomip_method", false]], "eomip_ta (class in pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.EOMIP_Ta", false]], "eomip_ta (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMIP_Ta", false]], "eomip_ta (class in pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP_Ta", false]], "eomip_ta (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP_Ta", false]], "eomip_ta() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMIP_Ta", false]], "eomip_ta() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.EOMIP_Ta", false]], "eomsf_ccsd() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eomsf_ccsd", false]], "eomsf_ccsd() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eomsf_ccsd", false]], "eomsf_ccsd() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eomsf_ccsd", false]], "eomsf_ccsd() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eomsf_ccsd", false]], "eomsf_ccsd() (pyscf.cc.eom_rccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip.eomsf_ccsd", false]], "eomsf_ccsd() (pyscf.cc.eom_uccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.eomsf_ccsd", false]], "eomsf_ccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eomsf_ccsd", false]], "eomsf_ccsd_matvec() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eomsf_ccsd_matvec", false]], "epcm (pyscf.solvent.ddcosmo.ddcosmo property)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.epcm", false]], "eph (class in pyscf.eph.rhf)": [[58, "pyscf.eph.rhf.EPH", false]], "eph (class in pyscf.eph.rks)": [[58, "pyscf.eph.rks.EPH", false]], "eph (class in pyscf.eph.uhf)": [[58, "pyscf.eph.uhf.EPH", false]], "eph (class in pyscf.eph.uks)": [[58, "pyscf.eph.uks.EPH", false]], "eph() (in module pyscf.eph)": [[58, "pyscf.eph.EPH", false]], "er (in module pyscf.lo.edmiston)": [[67, "pyscf.lo.edmiston.ER", false]], "eri1 (pyscf.tdscf.rhf_slow.tdrhf attribute)": [[107, "pyscf.tdscf.rhf_slow.TDRHF.eri1", false]], "eri4 (pyscf.pbc.tdscf.krhf_slow.tdrhf attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow.TDRHF.eri4", false]], "eri4 (pyscf.pbc.tdscf.krhf_slow_gamma.tdrhf attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_gamma.TDRHF.eri4", false]], "eri4 (pyscf.pbc.tdscf.krhf_slow_supercell.tdrhf attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_supercell.TDRHF.eri4", false]], "eri4 (pyscf.tdscf.rhf_slow.tdrhf attribute)": [[107, "pyscf.tdscf.rhf_slow.TDRHF.eri4", false]], "eri8 (pyscf.pbc.tdscf.krhf_slow.tdrhf attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow.TDRHF.eri8", false]], "eri8 (pyscf.pbc.tdscf.krhf_slow_gamma.tdrhf attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_gamma.TDRHF.eri8", false]], "eri8 (pyscf.pbc.tdscf.krhf_slow_supercell.tdrhf attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_supercell.TDRHF.eri8", false]], "eri8 (pyscf.tdscf.rhf_slow.tdrhf attribute)": [[107, "pyscf.tdscf.rhf_slow.TDRHF.eri8", false]], "eri_mknj() (pyscf.pbc.tdscf.krhf_slow.physeri method)": [[95, "pyscf.pbc.tdscf.krhf_slow.PhysERI.eri_mknj", false]], "eri_mknj() (pyscf.pbc.tdscf.krhf_slow_gamma.physeri method)": [[95, "pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI.eri_mknj", false]], "eri_mknj() (pyscf.pbc.tdscf.krhf_slow_supercell.physeri method)": [[95, "pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI.eri_mknj", false]], "eri_mknj() (pyscf.tdscf.common_slow.tderimatrixblocks method)": [[107, "pyscf.tdscf.common_slow.TDERIMatrixBlocks.eri_mknj", false]], "eri_mknj_k() (pyscf.pbc.tdscf.krhf_slow_supercell.physeri method)": [[95, "pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI.eri_mknj_k", false]], "eri_ov() (pyscf.pbc.gw.kgw_slow.imds method)": [[87, "pyscf.pbc.gw.kgw_slow.IMDS.eri_ov", false]], "eri_ov() (pyscf.pbc.gw.kgw_slow_supercell.imds method)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.eri_ov", false]], "eri_ov() (pyscf.tdscf.common_slow.tderimatrixblocks method)": [[107, "pyscf.tdscf.common_slow.TDERIMatrixBlocks.eri_ov", false]], "error() (in module pyscf.lib.logger)": [[66, "pyscf.lib.logger.error", false]], "error() (pyscf.lib.logger.logger method)": [[66, "pyscf.lib.logger.Logger.error", false]], "error_for_ke_cutoff() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.error_for_ke_cutoff", false]], "estimate_eta() (in 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module pyscf.df.df)": [[53, "pyscf.df.df.GDF4C", false]], "gen_atomic_grids() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.gen_atomic_grids", false]], "gen_atomic_grids() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.gen_atomic_grids", false]], "gen_becke_grids() (in module pyscf.pbc.dft.gen_grid)": [[79, "pyscf.pbc.dft.gen_grid.gen_becke_grids", false]], "gen_cells() (in module pyscf.pbc.eph.eph_fd)": [[81, "pyscf.pbc.eph.eph_fd.gen_cells", false]], "gen_cre_linkstr() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.gen_cre_linkstr", false]], "gen_cre_str_index() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_cre_str_index", false]], "gen_ddcosmo_solver() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.gen_ddcosmo_solver", false]], "gen_ddpcm_solver() (in module pyscf.solvent.ddpcm)": [[101, "pyscf.solvent.ddpcm.gen_ddpcm_solver", false]], "gen_des_linkstr() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.gen_des_linkstr", false]], "gen_des_str_index() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_des_str_index", false]], "gen_ft_kernel() (in module pyscf.pbc.df.ft_ao)": [[78, "pyscf.pbc.df.ft_ao.gen_ft_kernel", false]], "gen_ft_kernel() (pyscf.pbc.df.ft_ao.extendedmole method)": [[78, "pyscf.pbc.df.ft_ao.ExtendedMole.gen_ft_kernel", false]], "gen_g_hop() (in module pyscf.mcscf.mc1step)": [[68, "pyscf.mcscf.mc1step.gen_g_hop", false]], "gen_g_hop() (in module pyscf.mcscf.newton_casscf)": [[68, "pyscf.mcscf.newton_casscf.gen_g_hop", false]], "gen_g_hop() (in module pyscf.mcscf.umc1step)": [[68, "pyscf.mcscf.umc1step.gen_g_hop", false]], "gen_g_hop() (pyscf.lo.boys.boys method)": [[67, "pyscf.lo.boys.Boys.gen_g_hop", false]], "gen_g_hop() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.gen_g_hop", false]], "gen_g_hop() (pyscf.lo.edmiston.edmistonruedenberg method)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg.gen_g_hop", false]], "gen_g_hop() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.gen_g_hop", false]], "gen_g_hop() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.gen_g_hop", false]], "gen_g_hop() (pyscf.mcscf.umc1step.ucasscf method)": [[68, "pyscf.mcscf.umc1step.UCASSCF.gen_g_hop", false]], "gen_g_hop() (pyscf.soscf.ciah.ciahoptimizermixin method)": [[104, "pyscf.soscf.ciah.CIAHOptimizerMixin.gen_g_hop", false]], "gen_g_hop() (pyscf.x2c.newton_ah.secondorderx2crhf method)": [[109, "pyscf.x2c.newton_ah.SecondOrderX2CRHF.gen_g_hop", false]], "gen_g_hop() (pyscf.x2c.newton_ah.secondorderx2cuhf method)": [[109, "pyscf.x2c.newton_ah.SecondOrderX2CUHF.gen_g_hop", false]], "gen_g_hop_active() (in module pyscf.nac.sacasscf)": [[72, "pyscf.nac.sacasscf.gen_g_hop_active", false]], "gen_g_hop_dhf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_dhf", false]], "gen_g_hop_ghf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_ghf", false]], "gen_g_hop_rhf() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.gen_g_hop_rhf", false]], "gen_g_hop_rhf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_rhf", false]], "gen_g_hop_rohf() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.gen_g_hop_rohf", false]], "gen_g_hop_rohf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_rohf", false]], "gen_g_hop_uhf() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.gen_g_hop_uhf", false]], "gen_g_hop_uhf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_uhf", false]], "gen_hop() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.gen_hop", false]], "gen_hop() (in module pyscf.hessian.uhf)": [[65, "pyscf.hessian.uhf.gen_hop", false]], "gen_hop() (pyscf.hessian.rhf.hessianbase method)": [[65, "pyscf.hessian.rhf.HessianBase.gen_hop", false]], "gen_hop() (pyscf.hessian.uhf.hessian method)": [[65, "pyscf.hessian.uhf.Hessian.gen_hop", false]], "gen_hop() (pyscf.hessian.uks.hessian method)": [[65, "pyscf.hessian.uks.Hessian.gen_hop", false]], "gen_int3c_kernel() (pyscf.pbc.df.incore.int3cbuilder method)": [[78, "pyscf.pbc.df.incore.Int3cBuilder.gen_int3c_kernel", false]], "gen_linkstr() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.gen_linkstr", false]], "gen_linkstr() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.gen_linkstr", false]], "gen_linkstr() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.gen_linkstr", false]], "gen_linkstr_index() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_linkstr_index", false]], "gen_linkstr_index_o1() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_linkstr_index_o1", false]], "gen_linkstr_index_trilidx() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_linkstr_index_trilidx", false]], "gen_matvec() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.gen_matvec", false]], "gen_matvec() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.gen_matvec", false]], "gen_matvec() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.gen_matvec", false]], "gen_matvec() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.gen_matvec", false]], "gen_matvec() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.gen_matvec", false]], "gen_matvec() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_gccsd.eomee method)": [[50, "pyscf.cc.eom_gccsd.EOMEE.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomeesinglet method)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomeetriplet method)": [[50, "pyscf.cc.eom_rccsd.EOMEETriplet.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_uccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.gen_matvec", false]], "gen_matvec() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.gen_matvec", false]], "gen_matvec() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_rhf.eomeesinglet method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.gen_matvec", false]], "gen_matvec() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.gen_matvec", false]], "gen_moles() (in module pyscf.eph.eph_fd)": [[58, "pyscf.eph.eph_fd.gen_moles", false]], "gen_occslst() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_occslst", false]], "gen_partition() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.gen_partition", false]], "gen_partition() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.gen_partition", false]], "gen_response() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.hf.rhf method)": [[92, "pyscf.pbc.scf.hf.RHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.gen_response", false]], "gen_response() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.gen_response", false]], "gen_response() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.gen_response", false]], "gen_response() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.gen_response", false]], "gen_response() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.gen_response", false]], "gen_response() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.gen_response", false]], "gen_response() (pyscf.x2c.x2c.rhf method)": [[109, "pyscf.x2c.x2c.RHF.gen_response", false]], "gen_response() (pyscf.x2c.x2c.uhf method)": [[109, "pyscf.x2c.x2c.UHF.gen_response", false]], "gen_sf_hfw() (in module pyscf.x2c.sfx2c1e_grad)": [[109, "pyscf.x2c.sfx2c1e_grad.gen_sf_hfw", false]], "gen_sf_hfw() (in module pyscf.x2c.sfx2c1e_hess)": [[109, "pyscf.x2c.sfx2c1e_hess.gen_sf_hfw", false]], "gen_solver() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.gen_solver", false]], "gen_solver() (pyscf.solvent.ddpcm.ddpcm method)": [[101, "pyscf.solvent.ddpcm.ddPCM.gen_solver", false]], "gen_str_irrep() (in module pyscf.fci.direct_spin1_cyl_sym)": [[59, "pyscf.fci.direct_spin1_cyl_sym.gen_str_irrep", false]], "gen_str_irrep() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.gen_str_irrep", false]], "gen_strings4orblist() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_strings4orblist", false]], "gen_surface() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.gen_surface", false]], "gen_tda_hop() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.gen_tda_hop", false]], "gen_tda_operation() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.gen_tda_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.gen_tdhf_operation", false]], "gen_uniform_grids() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.gen_uniform_grids", false]], "gen_uniform_grids() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.gen_uniform_grids", false]], "gen_vind() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.gen_vind", false]], "gen_vind() (in module pyscf.hessian.uhf)": [[65, "pyscf.hessian.uhf.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.krhf.tda method)": [[95, "pyscf.pbc.tdscf.krhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.krhf.tdhf method)": [[95, "pyscf.pbc.tdscf.krhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.kuhf.tda method)": [[95, "pyscf.pbc.tdscf.kuhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.kuhf.tdhf method)": [[95, "pyscf.pbc.tdscf.kuhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.rhf.tda method)": [[95, "pyscf.pbc.tdscf.rhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.rhf.tdhf method)": [[95, "pyscf.pbc.tdscf.rhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.rks.casidatddft method)": [[95, "pyscf.pbc.tdscf.rks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.uhf.tda method)": [[95, "pyscf.pbc.tdscf.uhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.uhf.tdhf method)": [[95, "pyscf.pbc.tdscf.uhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.uks.casidatddft method)": [[95, "pyscf.pbc.tdscf.uks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.tdscf.dhf.tda method)": [[107, "pyscf.tdscf.dhf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.dhf.tdhf method)": [[107, "pyscf.tdscf.dhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.ghf.tda method)": [[107, "pyscf.tdscf.ghf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.ghf.tdhf method)": [[107, "pyscf.tdscf.ghf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.gks.casidatddft method)": [[107, "pyscf.tdscf.gks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.tdscf.rhf.tda method)": [[107, "pyscf.tdscf.rhf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.gen_vind", false]], "gen_vind() (pyscf.tdscf.rhf.tdhf method)": [[107, "pyscf.tdscf.rhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.rks.casidatddft method)": [[107, "pyscf.tdscf.rks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.tdscf.uhf.tda method)": [[107, "pyscf.tdscf.uhf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.uhf.tdhf method)": [[107, "pyscf.tdscf.uhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.uks.casidatddft method)": [[107, "pyscf.tdscf.uks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.x2c.tdscf.tda method)": [[109, "pyscf.x2c.tdscf.TDA.gen_vind", false]], "gen_vind() (pyscf.x2c.tdscf.tdhf method)": [[109, "pyscf.x2c.tdscf.TDHF.gen_vind", false]], "general() (in module pyscf.ao2mo)": [[49, "pyscf.ao2mo.general", false]], "general() (in module pyscf.ao2mo.incore)": [[49, "pyscf.ao2mo.incore.general", false]], "general() (in module pyscf.ao2mo.nrr_outcore)": [[49, "pyscf.ao2mo.nrr_outcore.general", false]], "general() (in module pyscf.ao2mo.outcore)": [[49, "pyscf.ao2mo.outcore.general", false]], "general() (in module pyscf.ao2mo.r_outcore)": [[49, "pyscf.ao2mo.r_outcore.general", false]], "general() (in module pyscf.ao2mo.semi_incore)": [[49, "pyscf.ao2mo.semi_incore.general", false]], "general() (in module pyscf.df.outcore)": [[53, "pyscf.df.outcore.general", false]], "general() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.general", false]], "general() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.general", false]], "general() (in module pyscf.pbc.df.df_ao2mo)": [[78, "pyscf.pbc.df.df_ao2mo.general", false]], "general() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.general", false]], "general() (in module pyscf.pbc.df.mdf_ao2mo)": [[78, "pyscf.pbc.df.mdf_ao2mo.general", false]], "general_iofree() (in module pyscf.ao2mo.nrr_outcore)": [[49, "pyscf.ao2mo.nrr_outcore.general_iofree", false]], "general_iofree() (in module pyscf.ao2mo.outcore)": [[49, "pyscf.ao2mo.outcore.general_iofree", false]], "general_iofree() (in module pyscf.ao2mo.r_outcore)": [[49, "pyscf.ao2mo.r_outcore.general_iofree", false]], "generate_pickle_methods() (in module pyscf.lib.misc)": [[66, "pyscf.lib.misc.generate_pickle_methods", false]], "genmatrix() (pyscf.pbc.lib.linalg_helper.davidsonzl method)": [[88, "pyscf.pbc.lib.linalg_helper.DavidsonZL.genMatrix", false]], "genv0() (pyscf.pbc.lib.linalg_helper.davidsonzl method)": [[88, "pyscf.pbc.lib.linalg_helper.DavidsonZL.genV0", false]], "geomopt": [[32, "module-geomopt", false]], "get() (pyscf.lib.misc.processwithreturnvalue method)": [[66, "pyscf.lib.misc.ProcessWithReturnValue.get", false]], "get() (pyscf.lib.misc.threadwithreturnvalue method)": [[66, "pyscf.lib.misc.ThreadWithReturnValue.get", false]], "get() (pyscf.pbc.lib.kpts_helper.vectorsplitter method)": [[88, "pyscf.pbc.lib.kpts_helper.VectorSplitter.get", false]], "get_1c_pvxp() 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false]], "get_ao_indices() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.get_ao_indices", false]], "get_ao_pairs() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_ao_pairs", false]], "get_ao_pairs() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_ao_pairs", false]], "get_ao_pairs_g() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_ao_pairs_G", false]], "get_ao_pairs_g() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.get_ao_pairs_G", false]], "get_ao_pairs_g() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.get_ao_pairs_G", false]], "get_ao_pairs_g() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_ao_pairs_G", false]], "get_ao_pairs_g() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_ao_pairs_G", false]], "get_aop_adiag() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_Aop_Adiag", false]], "get_aop_adiag() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_Aop_Adiag", false]], "get_array() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.get_array", false]], "get_ase_alkali_halide() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_alkali_halide", false]], "get_ase_atom() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_atom", false]], "get_ase_diamond_cubic() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_diamond_cubic", false]], "get_ase_diamond_primitive() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_diamond_primitive", false]], "get_ase_graphene() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_graphene", false]], "get_ase_graphene_xxx() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_graphene_xxx", false]], "get_ase_rocksalt() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_rocksalt", false]], "get_ase_wurtzite() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_wurtzite", false]], "get_ase_zincblende() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_zincblende", false]], "get_atm_nrhf() (in module pyscf.scf.atom_hf)": [[99, "pyscf.scf.atom_hf.get_atm_nrhf", false]], "get_atm_nrks() (in module pyscf.scf.atom_ks)": [[99, "pyscf.scf.atom_ks.get_atm_nrks", false]], "get_atomic_radii() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.get_atomic_radii", false]], "get_atomic_radii() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.get_atomic_radii", false]], "get_aux_chg() (in module pyscf.pbc.df.rsdf)": [[78, "pyscf.pbc.df.rsdf.get_aux_chg", false]], "get_bandpath_fcc() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_bandpath_fcc", false]], "get_bands() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_bands", false]], "get_bands() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_bands", false]], "get_bands() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_bands", false]], "get_bands() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_bands", false]], "get_basis() (in module pyscf.gto.basis.bse)": [[63, "pyscf.gto.basis.bse.get_basis", false]], "get_becke_grids() (in module pyscf.pbc.dft.gen_grid)": [[79, "pyscf.pbc.dft.gen_grid.get_becke_grids", false]], "get_block_k_ix() (in module pyscf.pbc.tdscf.krhf_slow)": [[95, "pyscf.pbc.tdscf.krhf_slow.get_block_k_ix", false]], "get_bounding_sphere() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_bounding_sphere", false]], "get_bounding_sphere() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_bounding_sphere", false]], "get_cds() (in module pyscf.solvent.grad.smd)": [[102, "pyscf.solvent.grad.smd.get_cds", false]], "get_cds() (in module pyscf.solvent.hessian.smd)": [[103, "pyscf.solvent.hessian.smd.get_cds", false]], "get_cds() (in module pyscf.solvent.smd_experiment)": [[101, "pyscf.solvent.smd_experiment.get_cds", false]], "get_cds() (pyscf.solvent.smd.smd method)": [[101, "pyscf.solvent.smd.SMD.get_cds", false]], "get_cds_legacy() (in module pyscf.solvent.smd)": [[101, "pyscf.solvent.smd.get_cds_legacy", false]], "get_chnk_size() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.get_chnk_size", false]], "get_coords() 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"get_data_slices() (in module pyscf.pbc.cc.kccsd_t_rhf)": [[76, "pyscf.pbc.cc.kccsd_t_rhf.get_data_slices", false]], "get_dd_ds() (in module pyscf.solvent.grad.pcm)": [[102, "pyscf.solvent.grad.pcm.get_dD_dS", false]], "get_df_da() (in module pyscf.solvent.grad.pcm)": [[102, "pyscf.solvent.grad.pcm.get_dF_dA", false]], "get_diag() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_diag", false]], "get_diag() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_diag", false]], "get_diag() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_diag", false]], "get_diag() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_diag", false]], "get_diag() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_diag", false]], "get_diag() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_diag", false]], "get_diag() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_diag", false]], "get_diag() (in module 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false]], "get_diag() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomee method)": [[50, "pyscf.cc.eom_rccsd.EOMEE.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomeesinglet method)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomeetriplet method)": [[50, "pyscf.cc.eom_rccsd.EOMEETriplet.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomea method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomee method)": [[50, "pyscf.cc.eom_uccsd.EOMEE.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomip method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_diag", false]], "get_diag() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_rhf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_rhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_diag", false]], "get_dispersion() (in module pyscf.grad.dispersion)": [[61, "pyscf.grad.dispersion.get_dispersion", false]], "get_dispersion() (in module pyscf.hessian.dispersion)": [[65, "pyscf.hessian.dispersion.get_dispersion", false]], "get_dispersion() (in module pyscf.scf.dispersion)": [[99, "pyscf.scf.dispersion.get_dispersion", false]], "get_dispersion() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_dispersion", false]], "get_dispersion() (pyscf.hessian.rhf.hessianbase method)": [[65, "pyscf.hessian.rhf.HessianBase.get_dispersion", false]], "get_dispersion() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_dispersion", false]], "get_dmat() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.get_Dmat", false]], "get_dmat_cart() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.get_Dmat_cart", false]], "get_e_hf() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_e_hf", false]], "get_e_hf() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_e_hf", false]], "get_e_hf() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_e_hf", false]], "get_e_hf() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_e_hf", false]], "get_ea() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_ea", false]], "get_ea() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.get_ea", false]], "get_elements_map() (pyscf.pbc.symm.group.finitegroup method)": [[93, "pyscf.pbc.symm.group.FiniteGroup.get_elements_map", false]], "get_enuc() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.get_enuc", false]], "get_enuc() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_enuc", false]], "get_eph() (in module pyscf.eph.rhf)": [[58, "pyscf.eph.rhf.get_eph", false]], "get_eph() (in module pyscf.eph.rks)": [[58, "pyscf.eph.rks.get_eph", false]], "get_eph() (in module pyscf.eph.uhf)": [[58, "pyscf.eph.uhf.get_eph", false]], "get_eph() (in module pyscf.eph.uks)": [[58, "pyscf.eph.uks.get_eph", false]], "get_eph() (pyscf.eph.rhf.eph method)": [[58, "pyscf.eph.rhf.EPH.get_eph", false]], "get_eph() (pyscf.eph.rks.eph method)": [[58, "pyscf.eph.rks.EPH.get_eph", false]], "get_eph() (pyscf.eph.uhf.eph method)": [[58, "pyscf.eph.uhf.EPH.get_eph", false]], "get_eph() (pyscf.eph.uks.eph method)": [[58, "pyscf.eph.uks.EPH.get_eph", false]], "get_eri() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.get_eri", false]], "get_eri() (in module pyscf.pbc.df.df_ao2mo)": [[78, "pyscf.pbc.df.df_ao2mo.get_eri", false]], "get_eri() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.get_eri", false]], "get_eri() (in module pyscf.pbc.df.mdf_ao2mo)": [[78, "pyscf.pbc.df.mdf_ao2mo.get_eri", false]], "get_eri() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_eri", false]], "get_eri() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_eri", false]], "get_eri() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_eri", false]], "get_eri() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_eri", false]], "get_eri() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_eri", false]], "get_eri() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_eri", false]], "get_err_vec() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.get_err_vec", false]], "get_err_vec() (pyscf.lib.diis.diis method)": [[66, "pyscf.lib.diis.DIIS.get_err_vec", false]], "get_err_vec_orig() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.get_err_vec_orig", false]], "get_err_vec_orth() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.get_err_vec_orth", false]], "get_euler_angles() (in module pyscf.symm.dmatrix)": [[105, "pyscf.symm.Dmatrix.get_euler_angles", false]], "get_ewald_params() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_ewald_params", false]], "get_ewald_params() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_ewald_params", false]], "get_f_a() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.get_F_A", false]], "get_fermi() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_fermi", false]], "get_fermi() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.get_fermi", false]], "get_fermi() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_fermi", false]], "get_fermi() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_fermi", false]], "get_fock() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.get_fock", false]], "get_fock() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.get_fock", false]], "get_fock() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.get_fock", false]], "get_fock() (in module pyscf.mcscf.casci)": [[68, "pyscf.mcscf.casci.get_fock", false]], "get_fock() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_fock", false]], "get_fock() (in module pyscf.pbc.scf.krohf)": [[92, "pyscf.pbc.scf.krohf.get_fock", false]], "get_fock() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.get_fock", false]], "get_fock() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_fock", false]], "get_fock() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_fock", false]], "get_fock() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_fock", false]], "get_fock() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_fock", false]], "get_fock() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.get_fock", false]], "get_fock() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_fock", false]], "get_fock() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_fock", false]], "get_fock() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_fock", false]], "get_fock() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_fock", false]], "get_fock() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_fock", false]], "get_fock() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_fock", false]], "get_fock() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_fock", false]], "get_fock() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_fock", false]], "get_fock() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_fock", false]], "get_frozen_mask() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.pbc.mp.kmp2)": [[89, "pyscf.pbc.mp.kmp2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.pbc.mp.kump2)": [[89, "pyscf.pbc.mp.kump2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_frozen_mask", false]], "get_frozen_mask() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.get_frozen_mask", false]], "get_frozen_mask() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.mp.kump2.kump2 method)": [[89, "pyscf.pbc.mp.kump2.KUMP2.get_frozen_mask", false]], "get_full_t3p2() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.get_full_t3p2", false]], "get_fxc() (pyscf.dft.numint.numint method)": [[56, "pyscf.dft.numint.NumInt.get_fxc", false]], "get_fxc() (pyscf.dft.numint2c.numint2c method)": [[56, "pyscf.dft.numint2c.NumInt2C.get_fxc", false]], "get_fxc() (pyscf.dft.r_numint.rnumint method)": [[56, "pyscf.dft.r_numint.RNumInt.get_fxc", false]], "get_fxc() (pyscf.pbc.dft.numint.numint method)": [[79, "pyscf.pbc.dft.numint.NumInt.get_fxc", false]], "get_fxc() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.get_fxc", false]], "get_fxc() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.get_fxc", false]], "get_g() (in module pyscf.gw.gw_exact)": [[64, "pyscf.gw.gw_exact.get_g", false]], "get_g() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_g", false]], "get_g0() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_g0", false]], "get_ghf_orbspin() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.get_ghf_orbspin", false]], "get_grad() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_grad", false]], "get_grad() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_grad", false]], "get_grad() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_grad", false]], "get_grad() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_grad", false]], "get_grad() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_grad", false]], "get_grad() (pyscf.lo.boys.boys method)": [[67, "pyscf.lo.boys.Boys.get_grad", false]], "get_grad() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.get_grad", false]], "get_grad() (pyscf.lo.edmiston.edmistonruedenberg method)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg.get_grad", false]], "get_grad() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.get_grad", false]], "get_grad() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.get_grad", false]], "get_grad() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_grad", false]], "get_grad() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_grad", false]], "get_grad() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.get_grad", false]], "get_grad() (pyscf.scf.atom_ks.atomsphaveragerks method)": [[99, "pyscf.scf.atom_ks.AtomSphAverageRKS.get_grad", false]], "get_grad() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_grad", false]], "get_grad() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_grad", false]], "get_grad() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_grad", false]], "get_grad() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_grad", false]], "get_grad() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_grad", false]], "get_grad() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_grad", false]], "get_grad() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_grad", false]], "get_grad() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_grad", false]], "get_grad() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_grad", false]], "get_grad() (pyscf.soscf.ciah.ciahoptimizermixin method)": [[104, "pyscf.soscf.ciah.CIAHOptimizerMixin.get_grad", false]], "get_greens_function() (pyscf.agf2.aux_space.selfenergy method)": [[48, "pyscf.agf2.aux_space.SelfEnergy.get_greens_function", false]], "get_gridss() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_gridss", false]], "get_gth_pp() (in module pyscf.gto.pp_int)": [[62, "pyscf.gto.pp_int.get_gth_pp", false]], "get_gth_projg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_gth_projG", false]], "get_gth_vlocg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_gth_vlocG", false]], "get_gth_vlocg_part1() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_gth_vlocG_part1", false]], "get_gv() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_Gv", false]], "get_gv() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_Gv", false]], "get_gv_weights() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_Gv_weights", false]], "get_gv_weights() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_Gv_weights", false]], "get_h1cas() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h1cas", false]], "get_h1eff() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h1eff", false]], "get_h1eff() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.get_h1eff", false]], "get_h2cas() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h2cas", false]], "get_h2eff() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.casci.casci method)": [[68, "pyscf.mcscf.casci.CASCI.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.ucasci.ucasci method)": [[68, "pyscf.mcscf.ucasci.UCASCI.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.umc1step.ucasscf method)": [[68, "pyscf.mcscf.umc1step.UCASSCF.get_h2eff", false]], "get_ham_response() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_ham_response", false]], "get_ham_response() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_ham_response", false]], "get_ham_response() (pyscf.nac.sacasscf.nonadiabaticcouplings method)": [[72, "pyscf.nac.sacasscf.NonAdiabaticCouplings.get_ham_response", false]], "get_hcore() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_hcore", false]], "get_hcore() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_hcore", false]], "get_hcore() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_hcore", false]], "get_hcore() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_hcore", false]], "get_hcore() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_hcore", false]], "get_hcore() (in module pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.get_hcore", false]], "get_hcore() (pyscf.grad.dhf.gradientsbase method)": [[61, "pyscf.grad.dhf.GradientsBase.get_hcore", false]], "get_hcore() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_hcore", false]], "get_hcore() (pyscf.hessian.rhf.hessianbase method)": [[65, "pyscf.hessian.rhf.HessianBase.get_hcore", false]], "get_hcore() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_hcore", false]], "get_hcore() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.get_hcore", false]], "get_hcore() (pyscf.mrpt.nevpt2.nevpt method)": [[71, "pyscf.mrpt.nevpt2.NEVPT.get_hcore", false]], "get_hcore() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_hcore", false]], "get_hcore() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_hcore", false]], "get_hcore() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.sfx2c1e.sfx2c1e_scf method)": [[97, "pyscf.pbc.x2c.sfx2c1e.SFX2C1E_SCF.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.sfx2c1e.spinfreex2chelper method)": [[97, "pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.x2c1e.spinorbitalx2c1ehelper method)": [[97, "pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.x2c1e.x2c1e_gscf method)": [[97, "pyscf.pbc.x2c.x2c1e.X2C1E_GSCF.get_hcore", false]], "get_hcore() (pyscf.qmmm.itrf.qmmmgrad method)": [[98, "pyscf.qmmm.itrf.QMMMGrad.get_hcore", false]], "get_hcore() (pyscf.qmmm.itrf.qmmmscf method)": [[98, "pyscf.qmmm.itrf.QMMMSCF.get_hcore", false]], "get_hcore() (pyscf.scf.atom_hf_pp.atomhf1epp method)": [[99, "pyscf.scf.atom_hf_pp.AtomHF1ePP.get_hcore", false]], "get_hcore() (pyscf.scf.atom_hf_pp.atomscfpp method)": [[99, "pyscf.scf.atom_hf_pp.AtomSCFPP.get_hcore", false]], "get_hcore() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_hcore", false]], "get_hcore() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_hcore", false]], "get_hcore() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_hcore", false]], "get_hcore() (pyscf.x2c.sfx2c1e.sfx2c1e_scf method)": [[109, "pyscf.x2c.sfx2c1e.SFX2C1E_SCF.get_hcore", false]], "get_hcore() (pyscf.x2c.sfx2c1e.spinfreex2chelper method)": [[109, "pyscf.x2c.sfx2c1e.SpinFreeX2CHelper.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.spinorbitalx2chelper method)": [[109, "pyscf.x2c.x2c.SpinOrbitalX2CHelper.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.x2c1e_gscf method)": [[109, "pyscf.x2c.x2c.X2C1E_GSCF.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.x2chelperbase method)": [[109, "pyscf.x2c.x2c.X2CHelperBase.get_hcore", false]], "get_imds() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_imds", false]], "get_imds() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_imds", false]], "get_imds() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_imds", false]], "get_imds() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_imds", false]], "get_imds() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_imds", false]], "get_imds() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_imds", false]], "get_imds() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_imds", false]], "get_imds() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_imds", false]], "get_imds() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_imds", false]], "get_imds() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_imds", false]], "get_imds() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_imds", false]], "get_imds() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_imds", false]], "get_imds() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_imds", false]], "get_imds() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_imds", false]], "get_imds() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_imds", false]], "get_imds() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_imds", false]], "get_init_guess() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin0_symm)": [[59, "pyscf.fci.direct_spin0_symm.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin1_cyl_sym)": [[59, "pyscf.fci.direct_spin1_cyl_sym.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.get_init_guess", false]], "get_init_guess() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_init_guess", false]], "get_init_guess() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_init_guess", false]], "get_init_guess() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_init_guess", false]], "get_init_guess() (in module pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.get_init_guess", false]], "get_init_guess() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_init_guess", false]], "get_init_guess() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_init_guess", false]], "get_init_guess() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_init_guess", false]], "get_init_guess() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_init_guess", false]], "get_init_guess() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_init_guess", false]], "get_init_guess() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_init_guess", false]], "get_init_guess() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_rccsd.eomee method)": [[50, "pyscf.cc.eom_rccsd.EOMEE.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomea method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomip method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_init_guess", false]], "get_init_guess() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.get_init_guess", false]], "get_init_guess() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin0_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin0_symm.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin1_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin1_symm.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.get_init_guess", false]], "get_init_guess() (pyscf.fci.selected_ci_symm.selectedci method)": [[59, "pyscf.fci.selected_ci_symm.SelectedCI.get_init_guess", false]], "get_init_guess() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_init_guess", false]], "get_init_guess() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.get_init_guess", false]], "get_init_guess() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_init_guess", false]], "get_init_guess() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_rhf.eomeesinglet method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_init_guess", false]], "get_init_guess() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_init_guess", false]], "get_init_guess() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkrhf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKRHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_init_guess", false]], "get_init_guess() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_init_guess", false]], "get_init_guess_cis() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.get_init_guess_cis", false]], "get_init_guess_cyl_sym() (in module pyscf.fci.direct_spin0_symm)": [[59, "pyscf.fci.direct_spin0_symm.get_init_guess_cyl_sym", false]], "get_init_guess_cyl_sym() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.get_init_guess_cyl_sym", false]], "get_int1e() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_int1e", false]], "get_int1e_cross() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_int1e_cross", false]], "get_int3c_mo() (in module pyscf.df.grad.casdm2_util)": [[54, "pyscf.df.grad.casdm2_util.get_int3c_mo", false]], "get_ip() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_ip", false]], "get_ip() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.get_ip", false]], "get_irrep_chi() (pyscf.pbc.symm.group.finitegroup method)": [[93, "pyscf.pbc.symm.group.FiniteGroup.get_irrep_chi", false]], "get_irrep_nelec() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.get_irrep_nelec", false]], "get_irrep_nelec() (in module pyscf.scf.uhf_symm)": [[99, "pyscf.scf.uhf_symm.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_irrep_nelec", false]], "get_irrvec() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method)": [[90, "pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list.get_irrVec", false]], "get_j() (in module pyscf.df.df_jk)": [[53, "pyscf.df.df_jk.get_j", false]], "get_j() (in module pyscf.df.grad.rhf)": [[54, "pyscf.df.grad.rhf.get_j", false]], "get_j() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_j", false]], "get_j() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_j", false]], "get_j() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_j", false]], "get_j() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_j", false]], "get_j() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_j", false]], "get_j() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_j", false]], "get_j() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_j", false]], "get_j() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_j", false]], "get_j() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_j", false]], "get_j() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_j", false]], "get_j() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_j", false]], "get_j() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_j", false]], "get_j() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_j", false]], "get_j() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_j", false]], "get_j_e1() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_j_e1", false]], "get_j_e1_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_j_e1_kpts", false]], "get_j_for_bands() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_j_for_bands", false]], "get_j_kpts() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.df.mdf_jk)": [[78, "pyscf.pbc.df.mdf_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_j_kpts", false]], "get_j_kpts_kshift() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_j_kpts_kshift", false]], "get_jk() (in module pyscf.agf2.dfragf2)": [[48, "pyscf.agf2.dfragf2.get_jk", false]], "get_jk() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.get_jk", false]], "get_jk() (in module pyscf.df.df_jk)": [[53, "pyscf.df.df_jk.get_jk", false]], "get_jk() (in module pyscf.df.grad.rhf)": [[54, "pyscf.df.grad.rhf.get_jk", false]], "get_jk() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_jk", false]], "get_jk() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.df.mdf_jk)": [[78, "pyscf.pbc.df.mdf_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.ghf)": [[92, "pyscf.pbc.scf.ghf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.kghf)": [[92, "pyscf.pbc.scf.kghf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.kghf_ksymm)": [[92, "pyscf.pbc.scf.kghf_ksymm.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_jk", false]], "get_jk() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_jk", false]], "get_jk() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.get_jk", false]], "get_jk() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_jk", false]], "get_jk() (in module pyscf.scf.jk)": [[99, "pyscf.scf.jk.get_jk", false]], "get_jk() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_jk", false]], "get_jk() (in module pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.get_jk", false]], "get_jk() (pyscf.agf2.dfragf2.dfragf2 method)": [[48, "pyscf.agf2.dfragf2.DFRAGF2.get_jk", false]], "get_jk() (pyscf.agf2.dfuagf2.dfuagf2 method)": [[48, "pyscf.agf2.dfuagf2.DFUAGF2.get_jk", false]], "get_jk() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_jk", false]], "get_jk() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_jk", false]], "get_jk() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_jk", false]], "get_jk() (pyscf.df.grad.casscf.gradients method)": [[54, "pyscf.df.grad.casscf.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_jk", false]], "get_jk() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_jk", false]], "get_jk() (pyscf.lo.edmiston.edmistonruedenberg method)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg.get_jk", false]], "get_jk() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_jk", false]], "get_jk() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_jk", false]], "get_jk() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_jk", false]], "get_jk() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_jk", false]], "get_jk() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_jk", false]], "get_jk() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_jk", false]], "get_jk() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_jk", false]], "get_jk() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_jk", false]], "get_jk() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_jk", false]], "get_jk() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_jk", false]], "get_jk() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_jk", false]], "get_jk() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_jk", false]], "get_jk() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_jk", false]], "get_jk() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_jk", false]], "get_jk() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_jk", false]], "get_jk() (pyscf.pbc.scf.rsjk.rangeseparatedjkbuilder method)": [[92, "pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder.get_jk", false]], "get_jk() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_jk", false]], "get_jk() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_jk", false]], "get_jk() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.get_jk", false]], "get_jk() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_jk", false]], "get_jk() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_jk", false]], "get_jk() (pyscf.sgx.sgx.sgx method)": [[100, "pyscf.sgx.sgx.SGX.get_jk", false]], "get_jk() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_jk", false]], "get_jk_coulomb() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_jk_coulomb", false]], "get_jk_e1() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_jk_e1", false]], "get_jk_favorj() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_jk_favorj", false]], "get_jk_favork() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_jk_favork", false]], "get_jk_incore() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_jk_incore", false]], "get_jk_incore() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_jk_incore", false]], "get_jvloc_g0() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_jvloc_G0", false]], "get_k() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_k", false]], "get_k() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_k", false]], "get_k() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_k", false]], "get_k() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_k", false]], "get_k() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_k", false]], "get_k() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_k", false]], "get_k() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_k", false]], "get_k() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_k", false]], "get_k() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_k", false]], "get_k() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_k", false]], "get_k() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_k", false]], "get_k() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_k", false]], "get_k_e1() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_k_e1", false]], "get_k_e1_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_k_e1_kpts", false]], "get_k_for_bands() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_k_for_bands", false]], "get_k_ix() (pyscf.pbc.tdscf.krhf_slow.physeri method)": [[95, "pyscf.pbc.tdscf.krhf_slow.PhysERI.get_k_ix", false]], "get_k_kpts() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_k_kpts", false]], "get_k_kpts() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_k_kpts", false]], "get_k_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_k_kpts", false]], "get_k_kpts() (in module pyscf.pbc.df.mdf_jk)": [[78, "pyscf.pbc.df.mdf_jk.get_k_kpts", false]], "get_k_kpts_kshift() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_k_kpts_kshift", false]], "get_kconserv() (in module pyscf.pbc.lib.kpts_helper)": [[88, "pyscf.pbc.lib.kpts_helper.get_kconserv", false]], "get_kconserv() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.get_kconserv", false]], "get_kconserv3() (in module pyscf.pbc.lib.kpts_helper)": [[88, "pyscf.pbc.lib.kpts_helper.get_kconserv3", false]], "get_kconserv_ee_r1() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_kconserv_ee_r1", false]], "get_kconserv_ee_r2() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_kconserv_ee_r2", false]], "get_kconserv_r() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_kconserv_r", false]], "get_kconserv_ria() (in module pyscf.pbc.lib.kpts_helper)": [[88, "pyscf.pbc.lib.kpts_helper.get_kconserv_ria", false]], "get_kpts() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_kpts", false]], "get_lagrange_callback() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_lagrange_callback", false]], "get_lagrange_callback() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_lagrange_callback", false]], "get_lagrange_precond() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_lagrange_precond", false]], "get_lagrange_precond() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_lagrange_precond", false]], "get_lattice_ls() (in module pyscf.pbc.gto.eval_gto)": [[84, "pyscf.pbc.gto.eval_gto.get_lattice_Ls", false]], "get_lattice_ls() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.get_lattice_Ls", false]], "get_lattice_ls() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_lattice_Ls", false]], "get_ldotjnuc() (pyscf.df.grad.sacasscf.gradients method)": [[54, "pyscf.df.grad.sacasscf.Gradients.get_LdotJnuc", false]], "get_ldotjnuc() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_LdotJnuc", false]], "get_ldotjnuc() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_LdotJnuc", false]], "get_mo_eri() (in module pyscf.ao2mo)": [[49, "pyscf.ao2mo.get_mo_eri", false]], "get_mo_eri() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_mo_eri", false]], "get_mo_eri() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_mo_eri", false]], "get_mo_eri() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_mo_eri", false]], "get_mo_ovlp() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.get_mo_ovlp", false]], "get_mo_pairs() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_mo_pairs", false]], "get_mo_pairs() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_mo_pairs", false]], "get_mo_pairs_g() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_mo_pairs_G", false]], "get_mo_pairs_g() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.get_mo_pairs_G", false]], "get_mo_pairs_g() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.get_mo_pairs_G", false]], "get_mo_pairs_g() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_mo_pairs_G", false]], "get_mo_pairs_g() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_mo_pairs_G", false]], "get_mo_pairs_invg() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_mo_pairs_invG", false]], "get_mode() (in module pyscf.eph.eph_fd)": [[58, "pyscf.eph.eph_fd.get_mode", false]], "get_mode() (in module pyscf.eph.rhf)": [[58, "pyscf.eph.rhf.get_mode", false]], "get_mode() (pyscf.eph.rhf.eph method)": [[58, "pyscf.eph.rhf.EPH.get_mode", false]], "get_mode() (pyscf.eph.rks.eph method)": [[58, "pyscf.eph.rks.EPH.get_mode", false]], "get_mode() (pyscf.eph.uhf.eph method)": [[58, "pyscf.eph.uhf.EPH.get_mode", false]], "get_mode() (pyscf.eph.uks.eph method)": [[58, "pyscf.eph.uks.EPH.get_mode", false]], "get_monkhorst_pack_size() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.get_monkhorst_pack_size", false]], "get_naoaux() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_naoaux", false]], "get_ngrids() (pyscf.tools.cubegen.cube method)": [[108, "pyscf.tools.cubegen.Cube.get_ngrids", false]], "get_nimgs() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_nimgs", false]], "get_nimgs() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_nimgs", false]], "get_nlc_vxc() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_nlc_vxc", false]], "get_nlc_vxc_full_response() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_nlc_vxc_full_response", false]], "get_nmo() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_nmo", false]], "get_nmo() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.get_nmo", false]], "get_nmo() (in module pyscf.pbc.mp.kmp2)": [[89, "pyscf.pbc.mp.kmp2.get_nmo", false]], "get_nmo() (in module pyscf.pbc.mp.kump2)": [[89, "pyscf.pbc.mp.kump2.get_nmo", false]], "get_nmo() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_nmo", false]], "get_nmo() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.get_nmo", false]], "get_nmo() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.get_nmo", false]], "get_nmo() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_nmo", false]], "get_nmo() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_nmo", false]], "get_nmo() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.get_nmo", false]], "get_nmo() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.get_nmo", false]], "get_nmo() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_nmo", false]], "get_nmo() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.get_nmo", false]], "get_nmo() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.get_nmo", false]], "get_nmo() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.get_nmo", false]], "get_nmo() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_nmo", false]], "get_nmo() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.get_nmo", false]], "get_nmo() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.get_nmo", false]], "get_nmo() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.get_nmo", false]], "get_nmo() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_nmo", false]], "get_nmo() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_nmo", false]], "get_nmo() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_nmo", false]], "get_nmo() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.get_nmo", false]], "get_nmo() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.get_nmo", false]], "get_nmo() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.get_nmo", false]], "get_nmo() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.get_nmo", false]], "get_nmo() (pyscf.pbc.mp.kump2.kump2 method)": [[89, "pyscf.pbc.mp.kump2.KUMP2.get_nmo", false]], "get_nocc() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_nocc", false]], "get_nocc() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.get_nocc", false]], "get_nocc() (in module pyscf.pbc.mp.kmp2)": [[89, "pyscf.pbc.mp.kmp2.get_nocc", false]], "get_nocc() (in module pyscf.pbc.mp.kump2)": [[89, "pyscf.pbc.mp.kump2.get_nocc", false]], "get_nocc() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_nocc", false]], "get_nocc() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.get_nocc", false]], "get_nocc() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.get_nocc", false]], "get_nocc() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_nocc", false]], "get_nocc() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_nocc", false]], "get_nocc() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.get_nocc", false]], "get_nocc() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.get_nocc", false]], "get_nocc() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_nocc", false]], "get_nocc() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.get_nocc", false]], "get_nocc() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.get_nocc", false]], "get_nocc() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.get_nocc", false]], "get_nocc() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_nocc", false]], "get_nocc() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.get_nocc", false]], "get_nocc() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.get_nocc", false]], "get_nocc() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.get_nocc", false]], "get_nocc() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_nocc", false]], "get_nocc() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_nocc", false]], "get_nocc() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_nocc", false]], "get_nocc() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.get_nocc", false]], "get_nocc() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.get_nocc", false]], "get_nocc() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.get_nocc", false]], "get_nocc() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.get_nocc", false]], "get_nocc() (pyscf.pbc.mp.kump2.kump2 method)": [[89, "pyscf.pbc.mp.kump2.KUMP2.get_nocc", false]], "get_normt_diff() (in module pyscf.pbc.cc.kccsd_rhf)": [[76, "pyscf.pbc.cc.kccsd_rhf.get_normt_diff", false]], "get_normt_diff() (in module pyscf.pbc.cc.kccsd_uhf)": [[76, "pyscf.pbc.cc.kccsd_uhf.get_normt_diff", false]], "get_normt_diff() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_normt_diff", false]], "get_normt_diff() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_normt_diff", false]], "get_nto() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.get_nto", false]], "get_nto() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.get_nto", false]], "get_nto() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.get_nto", false]], "get_nto() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.get_nto", false]], "get_nto() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.get_nto", false]], "get_nto() (pyscf.pbc.tdscf.krhf.ktdbase method)": [[95, "pyscf.pbc.tdscf.krhf.KTDBase.get_nto", false]], "get_nto() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.dhf.tdbase method)": [[107, "pyscf.tdscf.dhf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.ghf.tdbase method)": [[107, "pyscf.tdscf.ghf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.uhf.tdbase method)": [[107, "pyscf.tdscf.uhf.TDBase.get_nto", false]], "get_nto() (pyscf.x2c.tdscf.tdbase method)": [[109, "pyscf.x2c.tdscf.TDBase.get_nto", false]], "get_nuc() (in module pyscf.pbc.df.aft)": [[78, "pyscf.pbc.df.aft.get_nuc", false]], "get_nuc() (in module pyscf.pbc.df.fft)": [[78, "pyscf.pbc.df.fft.get_nuc", false]], "get_nuc() (in module pyscf.pbc.df.rsdf_builder)": [[78, "pyscf.pbc.df.rsdf_builder.get_nuc", false]], "get_nuc() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_nuc", false]], "get_nuc() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_nuc", false]], "get_nuc() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_nuc", false]], "get_nuc() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_nuc", false]], "get_nuc() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_nuc", false]], "get_nuc() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_nuc", false]], "get_nuc() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_nuc", false]], "get_nuc_g_factor() (in module pyscf.data.nucprop)": [[52, "pyscf.data.nucprop.get_nuc_g_factor", false]], "get_num_vec() (pyscf.lib.diis.diis method)": [[66, "pyscf.lib.diis.DIIS.get_num_vec", false]], "get_num_vec() (pyscf.scf.diis.cdiis method)": [[99, "pyscf.scf.diis.CDIIS.get_num_vec", false]], "get_occ() (in module pyscf.pbc.scf.kghf)": [[92, "pyscf.pbc.scf.kghf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.kghf_ksymm)": [[92, "pyscf.pbc.scf.kghf_ksymm.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.krohf)": [[92, "pyscf.pbc.scf.krohf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.kuhf_ksymm)": [[92, "pyscf.pbc.scf.kuhf_ksymm.get_occ", false]], "get_occ() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.get_occ", false]], "get_occ() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_occ", false]], "get_occ() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_occ", false]], "get_occ() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_occ", false]], "get_occ() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_occ", false]], "get_occ() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_occ", false]], "get_occ() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_occ", false]], "get_occ() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_occ", false]], "get_occ() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_occ", false]], "get_occ() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.get_occ", false]], "get_occ() (pyscf.scf.atom_ks.atomsphaveragerks method)": [[99, "pyscf.scf.atom_ks.AtomSphAverageRKS.get_occ", false]], "get_occ() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_occ", false]], "get_occ() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_occ", false]], "get_occ() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_occ", false]], "get_occ() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_occ", false]], "get_occ() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_occ", false]], "get_occ() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_occ", false]], "get_occ() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_occ", false]], "get_occ() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_occ", false]], "get_occ() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_occ", false]], "get_occ() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_occ", false]], "get_occupied() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.get_occupied", false]], "get_orbsym() (in module pyscf.scf.ghf_symm)": [[99, "pyscf.scf.ghf_symm.get_orbsym", false]], "get_orbsym() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.get_orbsym", false]], "get_orbsym() (in module pyscf.scf.uhf_symm)": [[99, "pyscf.scf.uhf_symm.get_orbsym", false]], "get_orbsym() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_orbsym", false]], "get_orbsym() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_orbsym", false]], "get_orbsym() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_orbsym", false]], "get_orbsym() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_orbsym", false]], "get_orbsym() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_orbsym", false]], "get_overlap_cond() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.get_overlap_cond", false]], "get_overlap_cond() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.get_overlap_cond", false]], "get_ovlp() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_ovlp", false]], "get_ovlp() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_ovlp", false]], "get_ovlp() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.grad.rhf)": [[83, "pyscf.pbc.grad.rhf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_ovlp", false]], "get_ovlp() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_ovlp", false]], "get_ovlp() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_ovlp", false]], "get_ovlp() (pyscf.grad.dhf.gradientsbase method)": [[61, "pyscf.grad.dhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_ovlp", false]], "get_ovlp() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_ovlp", false]], "get_ovlp() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.pbc.grad.rhf.gradientsbase method)": [[83, "pyscf.pbc.grad.rhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_ovlp", false]], "get_ovlp() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_ovlp", false]], "get_ovlp() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_ovlp", false]], "get_ovlp() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_ovlp", false]], "get_ovlp() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_ovlp", false]], "get_ovlp_mask() (pyscf.pbc.df.ft_ao.extendedmole method)": [[78, "pyscf.pbc.df.ft_ao.ExtendedMole.get_ovlp_mask", false]], "get_ovvv_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_ovvv_df", false]], "get_ovvv_df() (in module pyscf.pbc.adc.dfadc)": [[74, "pyscf.pbc.adc.dfadc.get_ovvv_df", false]], "get_ovvv_spin_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_ovvv_spin_df", false]], "get_padding_k_idx() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.get_padding_k_idx", false]], "get_padding_k_idx() (in module pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.get_padding_k_idx", false]], "get_partition() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.get_partition", false]], "get_partition() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.get_partition", false]], "get_pbc_pvxp() (in module pyscf.pbc.x2c.x2c1e)": [[97, "pyscf.pbc.x2c.x2c1e.get_pbc_pvxp", false]], "get_phase() (in module pyscf.pbc.tools.k2gamma)": [[96, "pyscf.pbc.tools.k2gamma.get_phase", false]], "get_pnucp() (in module pyscf.pbc.x2c.sfx2c1e)": [[97, "pyscf.pbc.x2c.sfx2c1e.get_pnucp", false]], "get_pp() (in module pyscf.pbc.df.aft)": [[78, "pyscf.pbc.df.aft.get_pp", false]], "get_pp() (in module pyscf.pbc.df.fft)": [[78, "pyscf.pbc.df.fft.get_pp", false]], "get_pp() (in module pyscf.pbc.df.rsdf_builder)": [[78, "pyscf.pbc.df.rsdf_builder.get_pp", false]], "get_pp() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_pp", false]], "get_pp() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_pp", false]], "get_pp() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_pp", false]], "get_pp() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_pp", false]], "get_pp() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_pp", false]], "get_pp() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_pp", false]], "get_pp() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_pp", false]], "get_pp() (pyscf.pbc.dft.multigrid.multigrid_pair.multigridfftdf2 method)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2.get_pp", false]], "get_pp_loc() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_loc", false]], "get_pp_loc_part1() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_loc_part1", false]], "get_pp_loc_part1_gs() (in module pyscf.pbc.dft.multigrid.pp)": [[80, "pyscf.pbc.dft.multigrid.pp.get_pp_loc_part1_gs", false]], "get_pp_loc_part1_rs() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_loc_part1_rs", false]], "get_pp_loc_part2() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_loc_part2", false]], "get_pp_loc_part2() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_loc_part2", false]], "get_pp_loc_part2_gamma() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_loc_part2_gamma", false]], "get_pp_nl() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_nl", false]], "get_pp_nl() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_nl", false]], "get_precond() (pyscf.pbc.tdscf.krhf.tdhf method)": [[95, "pyscf.pbc.tdscf.krhf.TDHF.get_precond", false]], "get_precond() (pyscf.pbc.tdscf.kuhf.tdhf method)": [[95, "pyscf.pbc.tdscf.kuhf.TDHF.get_precond", false]], "get_precond() (pyscf.tdscf.dhf.tdhf method)": [[107, "pyscf.tdscf.dhf.TDHF.get_precond", false]], "get_precond() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.get_precond", false]], "get_precond() (pyscf.tdscf.uhf.tdhf method)": [[107, "pyscf.tdscf.uhf.TDHF.get_precond", false]], "get_projg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_projG", false]], "get_properties() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_properties", false]], "get_properties() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_properties", false]], "get_properties() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_properties", false]], "get_properties() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_properties", false]], "get_properties() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_properties", false]], "get_properties() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_properties", false]], "get_properties() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_properties", false]], "get_properties() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_properties", false]], "get_properties() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_properties", false]], "get_properties() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_properties", false]], "get_properties() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_properties", false]], "get_properties() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_properties", false]], "get_properties() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_properties", false]], "get_properties() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_properties", false]], "get_properties() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_properties", false]], "get_properties() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_properties", false]], "get_q_cond() (pyscf.pbc.df.incore.int3cbuilder method)": [[78, "pyscf.pbc.df.incore.Int3cBuilder.get_q_cond", false]], "get_qij() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_qij", false]], "get_qij() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_qij", false]], "get_qij() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_qij", false]], "get_rho() (in module pyscf.dft.numint)": [[56, "pyscf.dft.numint.get_rho", false]], "get_rho() (in module pyscf.dft.r_numint)": [[56, "pyscf.dft.r_numint.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.krks)": [[79, 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"pyscf.dft.numint2c.NumInt2C.get_rho", false]], "get_rho() (pyscf.dft.r_numint.rnumint method)": [[56, "pyscf.dft.r_numint.RNumInt.get_rho", false]], "get_rho() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint.knumint method)": [[79, "pyscf.pbc.dft.numint.KNumInt.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint.numint method)": [[79, "pyscf.pbc.dft.numint.NumInt.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.get_rho", false]], "get_rho() (pyscf.pbc.dft.rks.kohnshamdft method)": [[79, "pyscf.pbc.dft.rks.KohnShamDFT.get_rho", false]], "get_rho() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.get_rho", false]], "get_rho() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_rho", false]], "get_rho() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_rho", false]], "get_rho() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_rho", false]], "get_rho() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_rho", false]], "get_rho_response() (in module pyscf.gw.gw_ac)": [[64, "pyscf.gw.gw_ac.get_rho_response", false]], "get_rho_response() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_rho_response", false]], "get_rho_response() (in module pyscf.gw.ugw_ac)": [[64, "pyscf.gw.ugw_ac.get_rho_response", false]], "get_rho_response() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_rho_response", false]], "get_rho_response() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response", false]], "get_rho_response() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_rho_response", false]], "get_rho_response_head() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_rho_response_head", false]], "get_rho_response_head() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_head", false]], "get_rho_response_head() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_rho_response_head", false]], "get_rho_response_head_r() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_head_R", false]], "get_rho_response_r() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_rho_response_R", false]], "get_rho_response_r() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_R", false]], "get_rho_response_wing() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_rho_response_wing", false]], "get_rho_response_wing() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_wing", false]], "get_rho_response_wing() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_rho_response_wing", false]], "get_rho_response_wing_r() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_wing_R", false]], "get_rhs() (pyscf.gw.gw_slow.abstractimds method)": [[64, "pyscf.gw.gw_slow.AbstractIMDS.get_rhs", false]], "get_rhs() (pyscf.gw.gw_slow.imds method)": [[64, "pyscf.gw.gw_slow.IMDS.get_rhs", false]], "get_rhs() (pyscf.pbc.gw.kgw_slow_supercell.imds method)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.get_rhs", false]], "get_roothaan_fock() (in module pyscf.pbc.scf.krohf)": [[92, "pyscf.pbc.scf.krohf.get_roothaan_fock", false]], "get_roothaan_fock() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_roothaan_fock", false]], "get_rotation_mat_for_mos() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.get_rotation_mat_for_mos", false]], "get_rotation_mat_for_mos() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.get_rotation_mat_for_mos", false]], "get_scaled_atom_coords() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_scaled_atom_coords", false]], "get_scaled_kpts() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_scaled_kpts", false]], "get_si() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_SI", false]], "get_si() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_SI", false]], "get_sigma_deriv_element() (in module pyscf.gw.gw_exact)": [[64, "pyscf.gw.gw_exact.get_sigma_deriv_element", false]], "get_sigma_diag() (in module pyscf.gw.gw_ac)": [[64, "pyscf.gw.gw_ac.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.gw.ugw_ac)": [[64, "pyscf.gw.ugw_ac.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_sigma_diag", false]], "get_sigma_element() (in module pyscf.gw.gw_exact)": [[64, "pyscf.gw.gw_exact.get_sigma_element", false]], "get_sigma_element() (pyscf.gw.gw_slow.abstractimds method)": [[64, "pyscf.gw.gw_slow.AbstractIMDS.get_sigma_element", false]], "get_sigma_element() (pyscf.gw.gw_slow.imds method)": [[64, "pyscf.gw.gw_slow.IMDS.get_sigma_element", false]], "get_sigma_element() (pyscf.pbc.gw.kgw_slow.imds method)": [[87, "pyscf.pbc.gw.kgw_slow.IMDS.get_sigma_element", false]], "get_sigma_element() (pyscf.pbc.gw.kgw_slow_supercell.imds method)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.get_sigma_element", false]], "get_sigmai_diag() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_sigmaI_diag", false]], "get_sigmai_diag() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_sigmaI_diag", false]], "get_sigmar_diag() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_sigmaR_diag", false]], "get_sigmar_diag() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_sigmaR_diag", false]], "get_sparse_ov_transform() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.get_sparse_ov_transform", false]], "get_spin_square() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.get_spin_square", false]], "get_subgroup() (in module pyscf.symm.geom)": [[105, "pyscf.symm.geom.get_subgroup", false]], "get_t() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_t", false]], "get_t() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_t", false]], "get_t1_diagnostic() (in module pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.get_t1_diagnostic", false]], "get_t1_diagnostic() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.get_t1_diagnostic", false]], "get_t3p2_imds() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.get_t3p2_imds", false]], "get_t3p2_imds_slow() (in module pyscf.cc.gintermediates)": [[50, "pyscf.cc.gintermediates.get_t3p2_imds_slow", false]], "get_t3p2_imds_slow() (in module pyscf.cc.rintermediates)": [[50, "pyscf.cc.rintermediates.get_t3p2_imds_slow", false]], "get_t3p2_imds_slow() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.get_t3p2_imds_slow", false]], "get_t3p2_imds_slow() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.get_t3p2_imds_slow", false]], "get_trans_moments() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_trans_moments", false]], "get_trans_moments() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_trans_moments", false]], "get_trans_moments() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_trans_moments", false]], "get_trans_moments() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_trans_moments", false]], "get_trans_moments() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_trans_moments", false]], "get_trans_moments_orbital() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_trans_moments_orbital", false]], "get_transformation() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method)": [[90, "pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list.get_transformation", false]], "get_umat_from_t1() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.get_umat_from_t1", false]], "get_uniform_grids() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_uniform_grids", false]], "get_uniform_grids() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_uniform_grids", false]], "get_uniquelist() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method)": [[90, "pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list.get_uniqueList", false]], "get_vec() (pyscf.lib.diis.diis method)": [[66, "pyscf.lib.diis.DIIS.get_vec", false]], "get_veff() (in module pyscf.df.grad.rks)": [[54, "pyscf.df.grad.rks.get_veff", false]], "get_veff() (in module pyscf.df.grad.uks)": [[54, "pyscf.df.grad.uks.get_veff", false]], "get_veff() (in module pyscf.dft.dks)": [[56, "pyscf.dft.dks.get_veff", false]], "get_veff() (in module pyscf.dft.gks)": [[56, "pyscf.dft.gks.get_veff", false]], "get_veff() (in module pyscf.dft.rks)": [[56, "pyscf.dft.rks.get_veff", false]], "get_veff() (in module pyscf.dft.roks)": [[56, "pyscf.dft.roks.get_veff", false]], "get_veff() (in module pyscf.dft.uks)": [[56, "pyscf.dft.uks.get_veff", false]], "get_veff() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_veff", false]], "get_veff() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_veff", false]], "get_veff() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_veff", false]], "get_veff() (in module pyscf.grad.uhf)": [[61, "pyscf.grad.uhf.get_veff", false]], "get_veff() (in module pyscf.grad.uks)": [[61, "pyscf.grad.uks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.gks)": [[79, "pyscf.pbc.dft.gks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kgks)": [[79, "pyscf.pbc.dft.kgks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.krks)": [[79, "pyscf.pbc.dft.krks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.krks_ksymm)": [[79, "pyscf.pbc.dft.krks_ksymm.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.krkspu)": [[79, "pyscf.pbc.dft.krkspu.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kroks)": [[79, "pyscf.pbc.dft.kroks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kuks)": [[79, "pyscf.pbc.dft.kuks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kuks_ksymm)": [[79, "pyscf.pbc.dft.kuks_ksymm.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kukspu)": [[79, "pyscf.pbc.dft.kukspu.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.rks)": [[79, "pyscf.pbc.dft.rks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.roks)": [[79, "pyscf.pbc.dft.roks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.uks)": [[79, "pyscf.pbc.dft.uks.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.krks)": [[83, "pyscf.pbc.grad.krks.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.kuhf)": [[83, "pyscf.pbc.grad.kuhf.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.kuks)": [[83, "pyscf.pbc.grad.kuks.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.rhf)": [[83, "pyscf.pbc.grad.rhf.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.uhf)": [[83, "pyscf.pbc.grad.uhf.get_veff", false]], "get_veff() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_veff", false]], "get_veff() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_veff", false]], "get_veff() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_veff", false]], "get_veff() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_veff", false]], "get_veff() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_veff", false]], "get_veff() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_veff", false]], "get_veff() (pyscf.dft.dks.kohnshamdft method)": [[56, "pyscf.dft.dks.KohnShamDFT.get_veff", false]], "get_veff() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.get_veff", false]], "get_veff() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.get_veff", false]], "get_veff() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.get_veff", false]], "get_veff() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.get_veff", false]], "get_veff() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.get_veff", false]], "get_veff() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.get_veff", false]], "get_veff() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.get_veff", false]], "get_veff() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.get_veff", false]], "get_veff() (pyscf.grad.dhf.gradients method)": [[61, "pyscf.grad.dhf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.rhf.gradients method)": [[61, "pyscf.grad.rhf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_veff", false]], "get_veff() (pyscf.grad.rks.gradients method)": [[61, "pyscf.grad.rks.Gradients.get_veff", false]], "get_veff() (pyscf.grad.rohf.gradients method)": [[61, "pyscf.grad.rohf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.roks.gradients method)": [[61, "pyscf.grad.roks.Gradients.get_veff", false]], "get_veff() (pyscf.grad.uhf.gradients method)": [[61, "pyscf.grad.uhf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.uks.gradients method)": [[61, "pyscf.grad.uks.Gradients.get_veff", false]], "get_veff() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_veff", false]], "get_veff() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.get_veff", false]], "get_veff() (pyscf.mrpt.nevpt2.nevpt method)": [[71, "pyscf.mrpt.nevpt2.NEVPT.get_veff", false]], "get_veff() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.krkspu.krkspu method)": [[79, "pyscf.pbc.dft.krkspu.KRKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.krkspu_ksymm.ksymadaptedkrkspu method)": [[79, "pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kukspu.kukspu method)": [[79, "pyscf.pbc.dft.kukspu.KUKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.kukspu_ksymm.ksymadaptedkukspu method)": [[79, "pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.get_veff", false]], "get_veff() (pyscf.pbc.grad.krhf.gradients method)": [[83, "pyscf.pbc.grad.krhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.krks.gradients method)": [[83, "pyscf.pbc.grad.krks.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.kuhf.gradients method)": [[83, "pyscf.pbc.grad.kuhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.kuks.gradients method)": [[83, "pyscf.pbc.grad.kuks.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.rhf.gradients method)": [[83, "pyscf.pbc.grad.rhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.uhf.gradients method)": [[83, "pyscf.pbc.grad.uhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_veff", false]], "get_veff() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_veff", false]], "get_veff() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_veff", false]], "get_veff() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_veff", false]], "get_veff() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_veff", false]], "get_veff() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.get_veff", false]], "get_veff() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_veff", false]], "get_veff() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_veff", false]], "get_veff() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_veff", false]], "get_veff() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_veff", false]], "get_veff_ip1() (in module pyscf.pbc.dft.multigrid.multigrid_pair)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.get_veff_ip1", false]], "get_veff_ip1() (pyscf.pbc.dft.multigrid.multigrid_pair.multigridfftdf2 method)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2.get_veff_ip1", false]], "get_virtual() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.get_virtual", false]], "get_vlocg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_vlocG", false]], "get_vmat() (in module pyscf.eph.eph_fd)": [[58, "pyscf.eph.eph_fd.get_vmat", false]], "get_vmat() (in module pyscf.pbc.eph.eph_fd)": [[81, "pyscf.pbc.eph.eph_fd.get_vmat", false]], "get_volume_element() (pyscf.tools.cubegen.cube method)": [[108, "pyscf.tools.cubegen.Cube.get_volume_element", false]], "get_vpploc_part1_ip1() (in module pyscf.pbc.dft.multigrid.pp)": [[80, "pyscf.pbc.dft.multigrid.pp.get_vpploc_part1_ip1", false]], "get_vsap() (in module pyscf.dft.rks)": [[56, "pyscf.dft.rks.get_vsap", false]], "get_vsap() (in module pyscf.dft.uks)": [[56, "pyscf.dft.uks.get_vsap", false]], "get_vsap() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.get_vsap", false]], "get_vsap() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.get_vsap", false]], "get_vsap() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.get_vsap", false]], "get_vsap() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.get_vsap", false]], "get_vsap() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.get_vsap", false]], "get_vsap() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.get_vsap", false]], "get_vsap() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.get_vsap", false]], "get_vsap() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.get_vsap", false]], "get_vsap() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.get_vsap", false]], "get_vvvv_antisym_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_vvvv_antisym_df", false]], "get_vvvv_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_vVvV_df", false], [47, "pyscf.adc.dfadc.get_vvvv_df", false]], "get_vvvv_df() (in module pyscf.pbc.adc.dfadc)": [[74, "pyscf.pbc.adc.dfadc.get_vvvv_df", false]], "get_vxc() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_vxc", false]], "get_vxc() (in module pyscf.grad.uks)": [[61, "pyscf.grad.uks.get_vxc", false]], "get_vxc() (in module pyscf.pbc.grad.krks)": [[83, "pyscf.pbc.grad.krks.get_vxc", false]], "get_vxc() (in module pyscf.pbc.grad.kuks)": [[83, "pyscf.pbc.grad.kuks.get_vxc", false]], "get_vxc() (pyscf.dft.numint.numint method)": [[56, "pyscf.dft.numint.NumInt.get_vxc", false]], "get_vxc() (pyscf.dft.numint2c.numint2c method)": [[56, "pyscf.dft.numint2c.NumInt2C.get_vxc", false]], "get_vxc() (pyscf.dft.r_numint.rnumint method)": [[56, "pyscf.dft.r_numint.RNumInt.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint.knumint method)": [[79, "pyscf.pbc.dft.numint.KNumInt.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint.numint method)": [[79, "pyscf.pbc.dft.numint.NumInt.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.get_vxc", false]], "get_vxc_full_response() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_vxc_full_response", false]], "get_vxc_full_response() (in module pyscf.grad.uks)": [[61, "pyscf.grad.uks.get_vxc_full_response", false]], 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pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.make_natural_orbitals", false]], "make_phi() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.make_phi", false]], "make_phi1() (in module pyscf.solvent.grad.ddcosmo_grad)": [[102, "pyscf.solvent.grad.ddcosmo_grad.make_phi1", false]], "make_precond() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_precond", false]], "make_psi_vmat() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.make_psi_vmat", false]], "make_pspace_precond() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_pspace_precond", false]], "make_rdm1() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.make_rdm1", false]], "make_rdm1() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.make_rdm1", false]], "make_rdm1() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.ccsd_rdm)": [[50, "pyscf.cc.ccsd_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.ccsd_rdm_slow)": [[50, "pyscf.cc.ccsd_rdm_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.ccsd_t_rdm_slow)": [[50, "pyscf.cc.ccsd_t_rdm_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.gccsd_rdm)": [[50, "pyscf.cc.gccsd_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.gccsd_t_rdm)": [[50, "pyscf.cc.gccsd_t_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.uccsd_rdm)": [[50, "pyscf.cc.uccsd_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.uccsd_t_rdm)": [[50, "pyscf.cc.uccsd_t_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.ci.cisd)": [[51, "pyscf.ci.cisd.make_rdm1", false]], "make_rdm1() (in module pyscf.ci.gcisd)": [[51, "pyscf.ci.gcisd.make_rdm1", false]], "make_rdm1() (in module pyscf.ci.ucisd)": [[51, "pyscf.ci.ucisd.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.make_rdm1", false]], "make_rdm1() (in 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"pyscf.scf.uhf.make_rdm1", false]], "make_rdm1() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.make_rdm1", false]], "make_rdm1() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.make_rdm1", false]], "make_rdm1() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.make_rdm1", false]], "make_rdm1() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.make_rdm1", false]], "make_rdm1() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.make_rdm1", false]], "make_rdm1() (pyscf.agf2.aux_space.greensfunction method)": [[48, "pyscf.agf2.aux_space.GreensFunction.make_rdm1", false]], "make_rdm1() (pyscf.agf2.aux_space.selfenergy method)": [[48, "pyscf.agf2.aux_space.SelfEnergy.make_rdm1", false]], "make_rdm1() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.make_rdm1", false]], "make_rdm1() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.make_rdm1", false]], "make_rdm1() (pyscf.cc.ccd.ccd method)": [[50, "pyscf.cc.ccd.CCD.make_rdm1", false]], "make_rdm1() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.make_rdm1", false]], "make_rdm1() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.make_rdm1", false]], "make_rdm1() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.make_rdm1", false]], "make_rdm1() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.make_rdm1", false]], "make_rdm1() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.make_rdm1", false]], "make_rdm1() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.make_rdm1", false]], "make_rdm1() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.make_rdm1", false]], "make_rdm1() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.make_rdm1", false]], "make_rdm1() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.make_rdm1", false]], "make_rdm1() (pyscf.fci.direct_spin1.fcibase method)": [[59, 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"pyscf.mcscf.ucasci.UCASBase.make_rdm1", false]], "make_rdm1() (pyscf.mp.dfgmp2.dfgmp2 method)": [[70, "pyscf.mp.dfgmp2.DFGMP2.make_rdm1", false]], "make_rdm1() (pyscf.mp.dfmp2.dfmp2 method)": [[70, "pyscf.mp.dfmp2.DFMP2.make_rdm1", false]], "make_rdm1() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.make_rdm1", false]], "make_rdm1() (pyscf.mp.dfump2_native.dfump2 method)": [[70, "pyscf.mp.dfump2_native.DFUMP2.make_rdm1", false]], "make_rdm1() (pyscf.mp.gmp2.gmp2 method)": [[70, "pyscf.mp.gmp2.GMP2.make_rdm1", false]], "make_rdm1() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.make_rdm1", false]], "make_rdm1() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.make_rdm1", false]], "make_rdm1() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.make_rdm1", false]], "make_rdm1() (pyscf.pbc.mp.kmp2_ksymm.ksymadaptedkmp2 method)": [[89, "pyscf.pbc.mp.kmp2_ksymm.KsymAdaptedKMP2.make_rdm1", false]], "make_rdm1() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.make_rdm1", false]], "make_rdm1() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.make_rdm1", false]], "make_rdm1() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.make_rdm1", false]], "make_rdm1() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.make_rdm1", false]], "make_rdm1() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.make_rdm1", false]], "make_rdm1() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.make_rdm1", false]], "make_rdm1() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.make_rdm1", false]], "make_rdm1() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.make_rdm1", false]], "make_rdm1() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.make_rdm1", false]], "make_rdm1() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.make_rdm1", false]], "make_rdm1() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.make_rdm1", false]], "make_rdm12() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.fci_dhf_slow)": [[59, "pyscf.fci.fci_dhf_slow.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.fci_slow)": [[59, "pyscf.fci.fci_slow.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm12", false]], "make_rdm12() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.make_rdm12", false]], "make_rdm12() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.make_rdm12", false]], "make_rdm12() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm12", false]], "make_rdm12() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.make_rdm12", false]], "make_rdm12() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.make_rdm12", false]], "make_rdm12() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.make_rdm12", false]], "make_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.make_rdm12", false]], "make_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.make_rdm12", false]], "make_rdm123() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm123", false]], "make_rdm123() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm123", false]], "make_rdm123s() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm123s", false]], "make_rdm123s() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm123s", false]], "make_rdm12_ms0() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm12_ms0", false]], "make_rdm12_spin1() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm12_spin1", false]], "make_rdm12e() (in module pyscf.fci.direct_ep)": [[59, "pyscf.fci.direct_ep.make_rdm12e", false]], "make_rdm12s() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm12s", false]], "make_rdm12s() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm12s", false]], "make_rdm12s() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.make_rdm12s", false]], "make_rdm12s() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.make_rdm12s", false]], "make_rdm12s() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.make_rdm12s", false]], "make_rdm12s() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.make_rdm12s", false]], "make_rdm1_eigenvectors() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.make_rdm1_eigenvectors", false]], "make_rdm1_eigenvectors() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.make_rdm1_eigenvectors", false]], "make_rdm1_eigenvectors() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.make_rdm1_eigenvectors", false]], "make_rdm1_ms0() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm1_ms0", false]], "make_rdm1_relaxed() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.make_rdm1_relaxed", false]], "make_rdm1_spin1() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm1_spin1", false]], "make_rdm1_unrelaxed() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.make_rdm1_unrelaxed", false]], "make_rdm1e() (in module pyscf.fci.direct_ep)": [[59, "pyscf.fci.direct_ep.make_rdm1e", false]], "make_rdm1e() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.grad.rohf)": [[61, "pyscf.grad.rohf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.grad.uhf)": [[61, "pyscf.grad.uhf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.pbc.grad.kuhf)": [[83, "pyscf.pbc.grad.kuhf.make_rdm1e", false]], "make_rdm1e() (pyscf.df.grad.rohf.gradients method)": [[54, "pyscf.df.grad.rohf.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.df.grad.roks.gradients method)": [[54, "pyscf.df.grad.roks.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.dhf.gradients method)": [[61, "pyscf.grad.dhf.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.rhf.gradients method)": [[61, "pyscf.grad.rhf.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.rohf.gradients 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"mulliken_pop() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.mulliken_pop", false]], "mulliken_pop() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.mulliken_pop", false]], "mulliken_pop() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.mulliken_pop", false]], "mulliken_pop() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.mulliken_pop", false]], "mulliken_pop() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.mulliken_pop", false]], "mulliken_pop() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.mulliken_pop", false]], "mulliken_pop() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.mulliken_pop", false]], "mulliken_pop() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.mulliken_pop", false]], "mulliken_pop() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.mulliken_pop", false]], "mulliken_pop() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.mulliken_pop", false]], "mulliken_pop() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.mulliken_pop", false]], "mulliken_pop() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.mulliken_pop", false]], "mulliken_pop() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.mulliken_pop", false]], "mulliken_pop() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.mulliken_pop", false]], "mulliken_pop_meta_lowdin_ao() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.mulliken_pop_meta_lowdin_ao", false]], "mulliken_pop_meta_lowdin_ao() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.mulliken_pop_meta_lowdin_ao", false]], "mulliken_pop_meta_lowdin_ao() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.mulliken_pop_meta_lowdin_ao", false]], "mulliken_spin_pop() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.mulliken_spin_pop", false]], "mulliken_spin_pop() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.mulliken_spin_pop", false]], "mulliken_spin_pop_meta_lowdin_ao() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.mulliken_spin_pop_meta_lowdin_ao", false]], "multi_grids_tasks() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks", false]], "multi_grids_tasks() (in module pyscf.pbc.dft.multigrid.multigrid_pair)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.multi_grids_tasks", false]], "multi_grids_tasks_for_ke_cut() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks_for_ke_cut", false]], "multi_grids_tasks_for_rcut() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks_for_rcut", false]], "multigrid() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multigrid", false]], "multigrid_fftdf() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multigrid_fftdf", false]], "multigridfftdf (class in pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF", false]], "multigridfftdf2 (class in pyscf.pbc.dft.multigrid.multigrid_pair)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2", false]], "multiplication_table (pyscf.pbc.symm.group.finitegroup property)": [[93, "pyscf.pbc.symm.group.FiniteGroup.multiplication_table", false]], "multiplicity (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.multiplicity", false]], "multipoles() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.multipoles", false]], "multipoles1() (in module pyscf.solvent.grad.ddcosmo_grad)": [[102, "pyscf.solvent.grad.ddcosmo_grad.multipoles1", false]], "mura_knowles() (in module pyscf.dft.radi)": [[56, "pyscf.dft.radi.mura_knowles", false]], "murray() (in module pyscf.dft.radi)": [[56, "pyscf.dft.radi.murray", false]], "nac_csf() (in module pyscf.nac.sacasscf)": [[72, "pyscf.nac.sacasscf.nac_csf", false]], "nac_csf() (pyscf.nac.sacasscf.nonadiabaticcouplings method)": [[72, "pyscf.nac.sacasscf.NonAdiabaticCouplings.nac_csf", false]], "nac_method() (pyscf.mcscf.addons.stateaveragemcscf method)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.nac_method", false]], "nacs() (pyscf.mcscf.addons.stateaveragemcscf method)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.NACs", false]], "naive_sasa() (in module pyscf.solvent.smd_experiment)": [[101, "pyscf.solvent.smd_experiment.naive_sasa", false]], "nao (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nao", false]], "nao() (in module pyscf.lo.nao)": [[67, "pyscf.lo.nao.nao", false]], "nao_2c() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_2c", false]], "nao_2c() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_2c", false]], "nao_2c_range() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_2c_range", false]], "nao_2c_range() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_2c_range", false]], "nao_cart() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_cart", false]], "nao_cart() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_cart", false]], "nao_nr() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_nr", false]], "nao_nr() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_nr", false]], "nao_nr_range() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_nr_range", false]], "nao_nr_range() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_nr_range", false]], "natm (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.natm", false]], "natorb (pyscf.mcscf.casci.casbase attribute)": [[68, "pyscf.mcscf.casci.CASBase.natorb", false]], "natorb (pyscf.mcscf.mc1step.casscf attribute)": [[68, "pyscf.mcscf.mc1step.CASSCF.natorb", false]], "natorb (pyscf.mcscf.umc1step.ucasscf attribute)": [[68, "pyscf.mcscf.umc1step.UCASSCF.natorb", false]], "naux (pyscf.agf2.aux_space.auxiliaryspace property)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.naux", false]], "nbas (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nbas", false]], "ncalls (pyscf.tdscf.common_slow.vindtracker property)": [[107, "pyscf.tdscf.common_slow.VindTracker.ncalls", false]], "ncore (pyscf.mcscf.casci.casbase property)": [[68, "pyscf.mcscf.casci.CASBase.ncore", false]], "ncore (pyscf.mcscf.ucasci.ucasbase property)": [[68, "pyscf.mcscf.ucasci.UCASBase.ncore", false]], "ndarray_pointer_2d() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.ndarray_pointer_2d", false]], "ndim (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.ndim", false]], "ndpointer() (in module pyscf.lib.misc)": [[66, "pyscf.lib.misc.ndpointer", false]], "nea() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.nea", false]], "nea() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.nea", false]], "nee() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.nee", false]], "nee() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.nee", false]], "needs_laplacian() (in module pyscf.dft.libxc)": [[56, "pyscf.dft.libxc.needs_laplacian", false]], "neighbor_list_to_ndarray() (in module pyscf.pbc.gto.neighborlist)": [[84, "pyscf.pbc.gto.neighborlist.neighbor_list_to_ndarray", false]], "neighborlistopt (class in pyscf.pbc.gto.neighborlist)": [[84, "pyscf.pbc.gto.neighborlist.NeighborListOpt", false]], "nelec (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nelec", false]], "nelec (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks property)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.nelec", false]], "nelec (pyscf.pbc.gto.cell.cell property)": [[84, "pyscf.pbc.gto.cell.Cell.nelec", false]], "nelec (pyscf.pbc.scf.krohf.krohf property)": [[92, "pyscf.pbc.scf.krohf.KROHF.nelec", false]], "nelec (pyscf.pbc.scf.kuhf.kuhf property)": [[92, "pyscf.pbc.scf.kuhf.KUHF.nelec", false]], "nelec (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf property)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.nelec", false]], "nelec (pyscf.pbc.scf.rohf.rohf property)": [[92, "pyscf.pbc.scf.rohf.ROHF.nelec", false]], "nelec (pyscf.pbc.scf.uhf.uhf property)": [[92, "pyscf.pbc.scf.uhf.UHF.nelec", false]], "nelec (pyscf.scf.rohf.rohf property)": [[99, "pyscf.scf.rohf.ROHF.nelec", false]], "nelec (pyscf.scf.uhf.uhf property)": [[99, "pyscf.scf.uhf.UHF.nelec", false]], "nelectron (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nelectron", false]], "nelectron_alpha (pyscf.scf.rohf.rohf property)": [[99, "pyscf.scf.rohf.ROHF.nelectron_alpha", false]], "nelectron_alpha (pyscf.scf.uhf.uhf property)": [[99, "pyscf.scf.uhf.UHF.nelectron_alpha", false]], "nested_to_vector() (in module pyscf.pbc.cc.kccsd_rhf)": [[76, "pyscf.pbc.cc.kccsd_rhf.nested_to_vector", false]], "nevpt (class in pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.NEVPT", false]], "new_logger() (in module 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"nmo (pyscf.ci.cisd.cisd property)": [[51, "pyscf.ci.cisd.CISD.nmo", false]], "nmo (pyscf.gw.gw_ac.gwac property)": [[64, "pyscf.gw.gw_ac.GWAC.nmo", false]], "nmo (pyscf.gw.gw_cd.gwcd property)": [[64, "pyscf.gw.gw_cd.GWCD.nmo", false]], "nmo (pyscf.gw.gw_exact.gwexact property)": [[64, "pyscf.gw.gw_exact.GWExact.nmo", false]], "nmo (pyscf.gw.rpa.directrpa property)": [[64, "pyscf.gw.rpa.DirectRPA.nmo", false]], "nmo (pyscf.gw.ugw_ac.ugwac property)": [[64, "pyscf.gw.ugw_ac.UGWAC.nmo", false]], "nmo (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.nmo", false]], "nmo (pyscf.pbc.adc.kadc_rhf.radc property)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.nmo", false]], "nmo (pyscf.pbc.ci.kcis_rhf.kcis property)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.nmo", false]], "nmo (pyscf.pbc.gw.krgw_ac.krgwac property)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.nmo", false]], "nmo (pyscf.pbc.gw.krgw_cd.krgwcd property)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.nmo", false]], "nmo (pyscf.pbc.gw.kugw_ac.kugwac 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"pyscf.cc.uccsd_slow.UCCSD.nocc", false]], "nocc (pyscf.ci.cisd.cisd property)": [[51, "pyscf.ci.cisd.CISD.nocc", false]], "nocc (pyscf.gw.gw_ac.gwac property)": [[64, "pyscf.gw.gw_ac.GWAC.nocc", false]], "nocc (pyscf.gw.gw_cd.gwcd property)": [[64, "pyscf.gw.gw_cd.GWCD.nocc", false]], "nocc (pyscf.gw.gw_exact.gwexact property)": [[64, "pyscf.gw.gw_exact.GWExact.nocc", false]], "nocc (pyscf.gw.rpa.directrpa property)": [[64, "pyscf.gw.rpa.DirectRPA.nocc", false]], "nocc (pyscf.gw.ugw_ac.ugwac property)": [[64, "pyscf.gw.ugw_ac.UGWAC.nocc", false]], "nocc (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.nocc", false]], "nocc (pyscf.pbc.adc.kadc_rhf.radc property)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.nocc", false]], "nocc (pyscf.pbc.ci.kcis_rhf.kcis property)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.nocc", false]], "nocc (pyscf.pbc.gw.krgw_ac.krgwac property)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.nocc", false]], "nocc (pyscf.pbc.gw.krgw_cd.krgwcd property)": [[87, 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"pyscf.cc.eom_rccsd.EOMIP.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomea static method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomeespinflip static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomeespinkeep static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomip static method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.spatial2spin", false]], "spatial2spin() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.spatial2spin", false]], "spatial2spin() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.spatial2spin", false]], "spatial2spin() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.spatial2spin", false]], "spatial2spin_ea() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_ea", false]], "spatial2spin_ea() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spatial2spin_ea", false]], "spatial2spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spatial2spin_ea_doublet", false]], "spatial2spin_eomsf() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_eomsf", false]], "spatial2spin_eomsf() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spatial2spin_eomsf", false]], "spatial2spin_ip() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_ip", false]], "spatial2spin_ip() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spatial2spin_ip", false]], "spatial2spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spatial2spin_ip_doublet", false]], "spatial2spin_singlet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_singlet", false]], "spatial2spin_triplet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_triplet", false]], "spatial2spinorb() (in module pyscf.cc.addons)": [[50, "pyscf.cc.addons.spatial2spinorb", false]], "spgelement (class in pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.SPGElement", false]], "sph2spinor() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph2spinor", false]], "sph2spinor_coeff() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph2spinor_coeff", false]], "sph2spinor_coeff() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.sph2spinor_coeff", false]], "sph2spinor_kappa() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.sph2spinor_kappa", false]], "sph2spinor_l() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.sph2spinor_l", false]], "sph_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.sph_labels", false]], "sph_labels() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.sph_labels", false]], "sph_pure2real() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph_pure2real", false]], "sph_real2pure() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph_real2pure", false]], "spheric_gto_parity_odd (in module pyscf.symm.param)": [[105, "pyscf.symm.param.SPHERIC_GTO_PARITY_ODD", false]], "spheric_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.spheric_labels", false]], "spheric_labels() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.spheric_labels", false]], "spherical_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.spherical_labels", false]], "sphgenoh() (in module pyscf.dft.lebedevgrid)": [[56, "pyscf.dft.LebedevGrid.SphGenOh", false]], "spin (pyscf.gto.mole.molebase attribute)": [[62, "pyscf.gto.mole.MoleBase.spin", false]], "spin2spatial() (in module pyscf.cc.addons)": [[50, "pyscf.cc.addons.spin2spatial", false]], "spin2spatial() (in module pyscf.pbc.cc.kccsd)": [[76, "pyscf.pbc.cc.kccsd.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomea static method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomeespinflip static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomeespinkeep static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomip static method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.spin2spatial", false]], "spin2spatial() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.spin2spatial", false]], "spin2spatial() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.spin2spatial", false]], "spin2spatial() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.spin2spatial", false]], "spin2spatial_ea() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spin2spatial_ea", false]], "spin2spatial_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spin2spatial_ea_doublet", false]], "spin2spatial_eomsf() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spin2spatial_eomsf", false]], "spin2spatial_ip() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spin2spatial_ip", false]], "spin2spatial_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spin2spatial_ip_doublet", false]], "spin_samples (pyscf.dft.dks.kohnshamdft property)": [[56, "pyscf.dft.dks.KohnShamDFT.spin_samples", false]], "spin_samples (pyscf.dft.gks.gks property)": [[56, "pyscf.dft.gks.GKS.spin_samples", false]], "spin_samples (pyscf.dft.numint2c.numint2c attribute)": [[56, "pyscf.dft.numint2c.NumInt2C.spin_samples", false]], "spin_samples (pyscf.dft.r_numint.rnumint attribute)": [[56, "pyscf.dft.r_numint.RNumInt.spin_samples", false]], "spin_samples (pyscf.pbc.dft.gks.gks property)": [[79, "pyscf.pbc.dft.gks.GKS.spin_samples", false]], "spin_samples (pyscf.pbc.dft.kgks.kgks property)": [[79, "pyscf.pbc.dft.kgks.KGKS.spin_samples", false]], "spin_samples (pyscf.pbc.dft.numint2c.knumint2c attribute)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.spin_samples", false]], "spin_samples (pyscf.pbc.dft.numint2c.numint2c attribute)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.spin_samples", false]], "spin_square (pyscf.mcscf.addons.stateaveragemixfcisolver attribute)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.spin_square", false]], "spin_square() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.spin_square", false]], "spin_square() (in module pyscf.fci.spin_op)": [[59, "pyscf.fci.spin_op.spin_square", false]], "spin_square() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.spin_square", false]], "spin_square() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.spin_square", false]], "spin_square() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.spin_square", false]], "spin_square() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.spin_square", false]], "spin_square() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.spin_square", false]], "spin_square() (pyscf.fci.direct_uhf.fcisolver method)": [[59, "pyscf.fci.direct_uhf.FCISolver.spin_square", false]], "spin_square() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.spin_square", false]], "spin_square() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.spin_square", false]], "spin_square() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.spin_square", false]], "spin_square() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.hf.rhf method)": [[92, "pyscf.pbc.scf.hf.RHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.spin_square", false]], "spin_square() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.spin_square", false]], "spin_square() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.spin_square", false]], "spin_square() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.spin_square", false]], "spin_square() (pyscf.scf.uhf.hf1e method)": [[99, "pyscf.scf.uhf.HF1e.spin_square", false]], "spin_square() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.spin_square", false]], "spin_square0() (in module pyscf.fci.spin_op)": [[59, "pyscf.fci.spin_op.spin_square0", false]], "spin_square_general() (in module pyscf.fci.spin_op)": [[59, "pyscf.fci.spin_op.spin_square_general", false]], "spinfreex2c (in module pyscf.x2c.sfx2c1e)": [[109, "pyscf.x2c.sfx2c1e.SpinFreeX2C", false]], "spinfreex2chelper (class in pyscf.pbc.x2c.sfx2c1e)": [[97, "pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper", false]], "spinfreex2chelper (class in pyscf.x2c.sfx2c1e)": [[109, "pyscf.x2c.sfx2c1e.SpinFreeX2CHelper", false]], "spinor_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.spinor_labels", false]], "spinor_labels() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.spinor_labels", false]], "spinorbitalx2c1ehelper (class in pyscf.pbc.x2c.x2c1e)": [[97, "pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper", false]], "spinorbitalx2chelper (class in pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.SpinOrbitalX2CHelper", false]], "spinorx2chelper (class in pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.SpinorX2CHelper", false]], "spinpenaltyfcisolver (class in pyscf.fci.addons)": [[59, "pyscf.fci.addons.SpinPenaltyFCISolver", false]], "split_reshape() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.split_reshape", false]], "split_transform() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.split_transform", false]], "square_mat_in_trilu_indices() (in module pyscf.lib.misc)": [[66, "pyscf.lib.misc.square_mat_in_trilu_indices", false]], "squeeze() (pyscf.tdscf.common_slow.molecularmfmixin method)": [[107, "pyscf.tdscf.common_slow.MolecularMFMixin.squeeze", false]], "sr() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Sr", false]], "sr_loop() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.sr_loop", false]], "srs() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Srs", false]], "srsi() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Srsi", false]], "ssss_approx (pyscf.scf.dhf.dhf attribute)": [[99, "pyscf.scf.dhf.DHF.ssss_approx", false]], "stability() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.stability", false]], "stability() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.stability", false]], "stability() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.stability", false]], "stability() (pyscf.pbc.scf.hf.rhf method)": [[92, "pyscf.pbc.scf.hf.RHF.stability", false]], "stability() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.stability", false]], "stability() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.stability", false]], "stability() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.stability", false]], "stability() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.stability", false]], "stability() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.stability", false]], "stability() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.stability", false]], "stability() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.stability", false]], "stability() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.stability", false]], "stability() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.stability", false]], "stability() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.stability", false]], "stability() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.stability", false]], "stability() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.stability", false]], "stability_jacobi() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.stability_jacobi", false]], "start_tol (pyscf.fci.selected_ci.selectedci attribute)": [[59, "pyscf.fci.selected_ci.SelectedCI.start_tol", false]], "state_average() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average", false]], "state_average() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.state_average", false]], "state_average_() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average_", false]], "state_average_() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.state_average_", false]], "state_average_mix() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average_mix", false]], "state_average_mix_() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average_mix_", false]], "state_specific() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_specific", false]], "state_specific_() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_specific_", false]], "state_specific_() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.state_specific_", false]], "stateaveragefcisolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver", false]], "stateaveragemcscf (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF", false]], "stateaveragemcscfsolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMCSCFSolver", false]], "stateaveragemixfcisolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver", false]], "stateaveragemixfcisolver_solver_args (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver_solver_args", false]], "stateaveragemixfcisolver_state_args (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver_state_args", false]], "states_make_rdm1() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm1", false]], "states_make_rdm1() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm1", false]], "states_make_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm12", false]], "states_make_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm12", false]], "states_make_rdm12s() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm12s", false]], "states_make_rdm12s() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm12s", false]], "states_make_rdm1s() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm1s", false]], "states_make_rdm1s() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm1s", false]], "states_trans_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_trans_rdm12", false]], "states_trans_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_trans_rdm12", false]], "statespecificfcisolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateSpecificFCISolver", false]], "std_symb() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.std_symb", false]], "stdout (pyscf.lib.misc.streamobject attribute)": [[66, "pyscf.lib.misc.StreamObject.stdout", false]], "stdout() (in module pyscf.lib.logger)": [[66, "pyscf.lib.logger.stdout", false]], "str2addr() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.str2addr", false]], "stratmann() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.stratmann", false]], "streamobject (class in pyscf.lib.misc)": [[66, "pyscf.lib.misc.StreamObject", false]], "strip_basis() (pyscf.pbc.df.ft_ao.extendedmole method)": [[78, "pyscf.pbc.df.ft_ao.ExtendedMole.strip_basis", false]], "strs2addr() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.strs2addr", false]], "sub_addrs() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.sub_addrs", false]], "subarray_ndim (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.subarray_ndim", false]], "subarray_order (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.subarray_order", false]], "subarray_shape (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.subarray_shape", false]], "subgroup() (in module pyscf.symm.geom)": [[105, "pyscf.symm.geom.subgroup", false]], "super_cell() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.super_cell", false]], "supercell_response() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.supercell_response", false]], "supercell_response_ov() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.supercell_response_ov", false]], "supercell_space_required() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.supercell_space_required", false]], "svd_cut() (in module pyscf.pbc.lib.linalg_helper)": [[88, "pyscf.pbc.lib.linalg_helper.svd_cut", false]], "switch_h() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.switch_h", false]], "swtich_function() (in module pyscf.solvent.smd_experiment)": [[101, "pyscf.solvent.smd_experiment.swtich_function", false]], "sym_allowed_indices() (in module pyscf.fci.direct_spin1_cyl_sym)": [[59, "pyscf.fci.direct_spin1_cyl_sym.sym_allowed_indices", false]], "sym_allowed_indices() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.sym_allowed_indices", false]], "symadaptedcasci (class in pyscf.mcscf.casci_symm)": [[68, "pyscf.mcscf.casci_symm.SymAdaptedCASCI", false]], "symadaptedcasscf (class in pyscf.mcscf.mc1step_symm)": [[68, "pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF", false]], "symadaptedghf (class in pyscf.scf.ghf_symm)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF", false]], "symadaptedrhf (class in pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF", false]], "symadaptedrks (class in pyscf.dft.rks_symm)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS", false]], "symadaptedrohf 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false]], "symmetrize_mesh() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.symmetrize_mesh", false]], "symmetrize_multidim() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.symmetrize_multidim", false]], "symmetrize_orb() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.symmetrize_orb", false]], "symmetrize_space() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.symmetrize_space", false]], "symmetrize_wavefunction() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.symmetrize_wavefunction", false]], "symmetrize_wavefunction() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.symmetrize_wavefunction", false]], "symmetrize_wfn() (in module pyscf.fci.addons)": [[59, "pyscf.fci.addons.symmetrize_wfn", false]], "symmetry (class in pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.Symmetry", false]], "symmetry (pyscf.gto.mole.molebase attribute)": [[62, "pyscf.gto.mole.MoleBase.symmetry", false]], 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(class in pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.TDBase", false]], "tdbase (class in pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.TDBase", false]], "tddft (class in pyscf.pbc.tdscf.krks)": [[95, "pyscf.pbc.tdscf.krks.TDDFT", false]], "tddft (class in pyscf.pbc.tdscf.kuks)": [[95, "pyscf.pbc.tdscf.kuks.TDDFT", false]], "tddft (class in pyscf.tdscf.dks)": [[107, "pyscf.tdscf.dks.TDDFT", false]], "tddft (class in pyscf.tdscf.gks)": [[107, "pyscf.tdscf.gks.TDDFT", false]], "tddft (class in pyscf.tdscf.rks)": [[107, "pyscf.tdscf.rks.TDDFT", false]], "tddft (class in pyscf.tdscf.uks)": [[107, "pyscf.tdscf.uks.TDDFT", false]], "tddft (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.TDDFT", false]], "tddft (pyscf.dft.rks_symm.symadaptedroks attribute)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.TDDFT", false]], "tddft (pyscf.dft.roks.roks attribute)": [[56, "pyscf.dft.roks.ROKS.TDDFT", false]], "tddft() (in module pyscf.pbc.tdscf)": [[95, "pyscf.pbc.tdscf.TDDFT", false]], "tddft() (in 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"tddft() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.TDDFT", false]], "tddft() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.TDDFT", false]], "tddftnohybrid (in module pyscf.pbc.tdscf.rks)": [[95, "pyscf.pbc.tdscf.rks.TDDFTNoHybrid", false]], "tddftnohybrid (in module pyscf.pbc.tdscf.uks)": [[95, "pyscf.pbc.tdscf.uks.TDDFTNoHybrid", false]], "tddftnohybrid (in module pyscf.tdscf.gks)": [[107, "pyscf.tdscf.gks.TDDFTNoHybrid", false]], "tddftnohybrid (in module pyscf.tdscf.rks)": [[107, "pyscf.tdscf.rks.TDDFTNoHybrid", false]], "tddftnohybrid (in module pyscf.tdscf.uks)": [[107, "pyscf.tdscf.uks.TDDFTNoHybrid", false]], "tddftnohybrid (pyscf.dft.rks_symm.symadaptedroks attribute)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.TDDFTNoHybrid", false]], "tddftnohybrid (pyscf.dft.roks.roks attribute)": [[56, "pyscf.dft.roks.ROKS.TDDFTNoHybrid", false]], "tddftnohybrid() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.TDDFTNoHybrid", false]], 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"trans_rdm1() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.trans_rdm1", false]], "trans_rdm1() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.trans_rdm1", false]], "trans_rdm1() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_uhf.fcisolver method)": [[59, "pyscf.fci.direct_uhf.FCISolver.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.trans_rdm1", false]], "trans_rdm12() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.trans_rdm12", false]], 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[[47, "pyscf.adc.radc.RADC.transform_integrals", false]], "transform_integrals() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.transform_integrals", false]], "transform_integrals() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.transform_integrals", false]], "transform_integrals_df() (in module pyscf.adc.radc_ao2mo)": [[47, "pyscf.adc.radc_ao2mo.transform_integrals_df", false]], "transform_integrals_df() (in module pyscf.adc.uadc_ao2mo)": [[47, "pyscf.adc.uadc_ao2mo.transform_integrals_df", false]], "transform_integrals_df() (in module pyscf.pbc.adc.kadc_ao2mo)": [[74, "pyscf.pbc.adc.kadc_ao2mo.transform_integrals_df", false]], "transform_integrals_incore() (in module pyscf.adc.radc_ao2mo)": [[47, "pyscf.adc.radc_ao2mo.transform_integrals_incore", false]], "transform_integrals_incore() (in module pyscf.adc.uadc_ao2mo)": [[47, "pyscf.adc.uadc_ao2mo.transform_integrals_incore", false]], "transform_integrals_incore() (in module 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module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_lxc", false]], "transform_mo_coeff() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_coeff", false]], "transform_mo_coeff() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.transform_mo_coeff", false]], "transform_mo_coeff() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_mo_coeff", false]], "transform_mo_coeff_k() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_coeff_k", false]], "transform_mo_energy() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_energy", false]], "transform_mo_energy() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_mo_energy", false]], "transform_mo_occ() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_occ", false]], "transform_mo_occ() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_mo_occ", false]], "transform_rot() (in module pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.transform_rot", false]], "transform_single_mo_coeff() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_single_mo_coeff", false]], "transform_single_mo_coeff() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_single_mo_coeff", false]], "transform_symm() (pyscf.pbc.lib.kpts_helper.kptshelper method)": [[88, "pyscf.pbc.lib.kpts_helper.KptsHelper.transform_symm", false]], "transform_t1_to_bo() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.transform_t1_to_bo", false]], "transform_t2_to_bo() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.transform_t2_to_bo", false]], "transform_trans() (in module pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.transform_trans", false]], "transform_vxc() (in module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_vxc", false]], "transform_xc() (in module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_xc", false]], "transition_dipole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_dipole", false]], "transition_dipole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_dipole", false]], "transition_dipole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_dipole", false]], "transition_magnetic_dipole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_magnetic_dipole", false]], "transition_magnetic_dipole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_magnetic_dipole", false]], "transition_magnetic_dipole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_magnetic_dipole", false]], "transition_magnetic_quadrupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_magnetic_quadrupole", false]], "transition_magnetic_quadrupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_magnetic_quadrupole", false]], "transition_magnetic_quadrupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_magnetic_quadrupole", false]], "transition_octupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_octupole", false]], "transition_octupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_octupole", false]], "transition_octupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_octupole", false]], "transition_quadrupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_quadrupole", false]], "transition_quadrupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_quadrupole", false]], "transition_quadrupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_quadrupole", false]], 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Phonon Coupling", "Full CI solver", "Molecules and Crystal Unit Cells", "Contributor Guide", "Multi-configuration SCF", "Periodic boundary conditions", "Self-consistent field (SCF) methods", "Second-order SCF solver", "Time-dependent SCF", "General designs", "Developer Guide", "List of features", "Quantum chemistry with Python", "Install PySCF", "Interfaces", "cornell_shci \u2014 Semistochastic heat-bath configuration interaction (SHCI)", "dftd3 \u2014 DFT with D3 dispersion correction", "dmrgscf \u2014 DMRG and DMRG-SCF/CASSCF", "fciqmcscf \u2014 Full configuration interaction quantum Monte Carlo (FCIQMC)", "geomopt \u2014 Geometry optimization", "icmpspt \u2014 Internal-contracted MPS perturbation method", "nao \u2014 Numerical Atomic Orbitals", "nao.comp_spatial_distributions \u2014 NAO: Spatial Distribution Density change", "nao.examples \u2014 NAO Examples", "Interfacing with ASE and Siesta", "nao.examples.qmd_C60 \u2014 NAO Examples: QMD C60", "nao.tddft_iter \u2014 NAO: Iterative Time Dependent Density Functional Theory", "nao.tddft_tem \u2014 NAO: Electron Energy Loss Spectroscopy Within TDDFT", "shciscf \u2014 Semistochastic heat bath configuration interaction (SHCI)", "API documentation", "News", "Geometry Opt in PySCF", "pyscf", "pyscf package", "pyscf.adc package", "pyscf.agf2 package", "pyscf.ao2mo package", "pyscf.cc package", "pyscf.ci package", "pyscf.data package", "pyscf.df package", "pyscf.df.grad package", "pyscf.df.hessian package", "pyscf.dft package", "pyscf.dft.xc package", "pyscf.eph package", "pyscf.fci package", "pyscf.geomopt package", "pyscf.grad package", "pyscf.gto package", "pyscf.gto.basis package", "pyscf.gw package", "pyscf.hessian package", "pyscf.lib package", "pyscf.lo package", "pyscf.mcscf package", "pyscf.md package", "pyscf.mp package", "pyscf.mrpt package", "pyscf.nac package", "pyscf.pbc package", "pyscf.pbc.adc package", "pyscf.pbc.ao2mo package", "pyscf.pbc.cc package", "pyscf.pbc.ci package", "pyscf.pbc.df 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"cornell-shci-semistochastic-heat-bath-configuration-interaction-shci"]], "ddCOSMO": [[141, "ddcosmo"]], "dftd3 \u2014 DFT with D3 dispersion correction": [[29, "module-dftd3"]], "dmrgscf \u2014 DMRG and DMRG-SCF/CASSCF": [[30, "dmrgscf-dmrg-and-dmrg-scf-casscf"]], "error: command \u2018cmake\u2019 failed": [[26, "error-command-cmake-failed"]], "fciqmcscf \u2014 Full configuration interaction quantum Monte Carlo (FCIQMC)": [[31, "fciqmcscf-full-configuration-interaction-quantum-monte-carlo-fciqmc"]], "geomopt \u2014 Geometry optimization": [[32, "module-geomopt"]], "icmpspt \u2014 Internal-contracted MPS perturbation method": [[33, "icmpspt-internal-contracted-mps-perturbation-method"]], "nao \u2014 Numerical Atomic Orbitals": [[34, "nao-numerical-atomic-orbitals"]], "nao.comp_spatial_distributions \u2014 NAO: Spatial Distribution Density change": [[35, "nao-comp-spatial-distributions-nao-spatial-distribution-density-change"]], "nao.examples \u2014 NAO Examples": [[36, 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[[47, "module-pyscf.adc.radc_ip_cvs"]], "pyscf.adc.uadc module": [[47, "module-pyscf.adc.uadc"]], "pyscf.adc.uadc_amplitudes module": [[47, "module-pyscf.adc.uadc_amplitudes"]], "pyscf.adc.uadc_ao2mo module": [[47, "module-pyscf.adc.uadc_ao2mo"]], "pyscf.adc.uadc_ea module": [[47, "module-pyscf.adc.uadc_ea"]], "pyscf.adc.uadc_ip module": [[47, "module-pyscf.adc.uadc_ip"]], "pyscf.adc.uadc_ip_cvs module": [[47, "module-pyscf.adc.uadc_ip_cvs"]], "pyscf.agf2 package": [[48, "pyscf-agf2-package"]], "pyscf.agf2.aux_space module": [[48, "module-pyscf.agf2.aux_space"]], "pyscf.agf2.chempot module": [[48, "module-pyscf.agf2.chempot"]], "pyscf.agf2.chkfile module": [[48, "module-pyscf.agf2.chkfile"]], "pyscf.agf2.dfragf2 module": [[48, "module-pyscf.agf2.dfragf2"]], "pyscf.agf2.dfuagf2 module": [[48, "module-pyscf.agf2.dfuagf2"]], "pyscf.agf2.mpi_helper module": [[48, "module-pyscf.agf2.mpi_helper"]], "pyscf.agf2.ragf2 module": [[48, "module-pyscf.agf2.ragf2"]], "pyscf.agf2.ragf2_slow module": 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"pyscf.pbc.tdscf.uks.CasidaTDDFT", false]], "casidatddft (class in pyscf.tdscf.gks)": [[107, "pyscf.tdscf.gks.CasidaTDDFT", false]], "casidatddft (class in pyscf.tdscf.rks)": [[107, "pyscf.tdscf.rks.CasidaTDDFT", false]], "casidatddft (class in pyscf.tdscf.uks)": [[107, "pyscf.tdscf.uks.CasidaTDDFT", false]], "casidatddft (pyscf.dft.dks.dks attribute)": [[56, "pyscf.dft.dks.DKS.CasidaTDDFT", false]], "casidatddft (pyscf.dft.dks.rdks attribute)": [[56, "pyscf.dft.dks.RDKS.CasidaTDDFT", false]], "casidatddft() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.CasidaTDDFT", false]], "casidatddft() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.CasidaTDDFT", false]], "casidatddft() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.CasidaTDDFT", false]], "casidatddft() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.CasidaTDDFT", false]], "casidatddft() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.CasidaTDDFT", false]], "casidatddft() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.CasidaTDDFT", false]], "caslst_by_irrep() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.caslst_by_irrep", false]], "casscf (class in pyscf.mcscf.mc1step)": [[68, "pyscf.mcscf.mc1step.CASSCF", false]], "casscf (class in pyscf.mcscf.newton_casscf)": [[68, "pyscf.mcscf.newton_casscf.CASSCF", false]], "casscf (class in pyscf.mcscf.newton_casscf_symm)": [[68, "pyscf.mcscf.newton_casscf_symm.CASSCF", false]], "casscf (in module pyscf.mcscf.mc1step_symm)": [[68, "pyscf.mcscf.mc1step_symm.CASSCF", false]], "casscf (in module pyscf.mcscf.umc1step)": [[68, "pyscf.mcscf.umc1step.CASSCF", false]], "casscf (pyscf.scf.uhf.uhf attribute)": [[99, "pyscf.scf.uhf.UHF.CASSCF", false]], "casscf (pyscf.scf.uhf_symm.symadapteduhf attribute)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.CASSCF", false]], "casscf() (in module pyscf.mcscf)": [[68, "pyscf.mcscf.CASSCF", false]], "casscf() 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(pyscf.cc.ccsd.ccsdbase attribute)": [[50, "pyscf.cc.ccsd.CCSDBase.cc2", false]], "cc_foo() (in module pyscf.cc.gintermediates)": [[50, "pyscf.cc.gintermediates.cc_Foo", false]], "cc_foo() (in module pyscf.cc.rintermediates)": [[50, "pyscf.cc.rintermediates.cc_Foo", false]], "cc_foo() (in module pyscf.cc.uintermediates_slow)": [[50, "pyscf.cc.uintermediates_slow.cc_Foo", false]], "cc_foo() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.cc_Foo", false]], "cc_foo() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.cc_Foo", false]], "cc_foo() (in module pyscf.pbc.cc.kintermediates_rhf_ksymm)": [[76, "pyscf.pbc.cc.kintermediates_rhf_ksymm.cc_Foo", false]], "cc_foo() (in module pyscf.pbc.cc.kintermediates_uhf)": [[76, "pyscf.pbc.cc.kintermediates_uhf.cc_Foo", false]], "cc_fov() (in module pyscf.cc.gintermediates)": [[50, "pyscf.cc.gintermediates.cc_Fov", false]], "cc_fov() (in module pyscf.cc.rintermediates)": [[50, "pyscf.cc.rintermediates.cc_Fov", false]], "cc_fov() (in module pyscf.cc.uintermediates_slow)": [[50, "pyscf.cc.uintermediates_slow.cc_Fov", false]], "cc_fov() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.cc_Fov", false]], "cc_fov() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.cc_Fov", false]], "cc_fov() (in module pyscf.pbc.cc.kintermediates_rhf_ksymm)": [[76, "pyscf.pbc.cc.kintermediates_rhf_ksymm.cc_Fov", false]], "cc_fov() (in module pyscf.pbc.cc.kintermediates_uhf)": [[76, "pyscf.pbc.cc.kintermediates_uhf.cc_Fov", false]], "cc_fvv() (in module pyscf.cc.gintermediates)": [[50, "pyscf.cc.gintermediates.cc_Fvv", false]], "cc_fvv() (in module pyscf.cc.rintermediates)": [[50, "pyscf.cc.rintermediates.cc_Fvv", false]], "cc_fvv() (in module pyscf.cc.uintermediates_slow)": [[50, "pyscf.cc.uintermediates_slow.cc_Fvv", false]], "cc_fvv() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.cc_Fvv", false]], "cc_fvv() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.cc_Fvv", false]], "cc_fvv() (in module pyscf.pbc.cc.kintermediates_rhf_ksymm)": [[76, "pyscf.pbc.cc.kintermediates_rhf_ksymm.cc_Fvv", false]], "cc_fvv() (in module pyscf.pbc.cc.kintermediates_uhf)": [[76, "pyscf.pbc.cc.kintermediates_uhf.cc_Fvv", false]], "cc_woooo() (in module pyscf.cc.gintermediates)": [[50, "pyscf.cc.gintermediates.cc_Woooo", false]], "cc_woooo() (in module pyscf.cc.rintermediates)": [[50, "pyscf.cc.rintermediates.cc_Woooo", false]], "cc_woooo() (in module pyscf.cc.uintermediates_slow)": [[50, "pyscf.cc.uintermediates_slow.cc_Woooo", false]], "cc_woooo() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.cc_Woooo", false]], "cc_woooo() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.cc_Woooo", false]], "cc_woooo() (in module pyscf.pbc.cc.kintermediates_rhf_ksymm)": 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"cc_wvvvv() (in module pyscf.pbc.cc.kintermediates_rhf_ksymm)": [[76, "pyscf.pbc.cc.kintermediates_rhf_ksymm.cc_Wvvvv", false]], "cc_wvvvv() (in module pyscf.pbc.cc.kintermediates_uhf)": [[76, "pyscf.pbc.cc.kintermediates_uhf.cc_Wvvvv", false]], "cc_wvvvv_half() (in module pyscf.pbc.cc.kintermediates_uhf)": [[76, "pyscf.pbc.cc.kintermediates_uhf.cc_Wvvvv_half", false]], "ccd (class in pyscf.cc.ccd)": [[50, "pyscf.cc.ccd.CCD", false]], "ccsd (class in pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.CCSD", false]], "ccsd (in module pyscf.cc.gccsd)": [[50, "pyscf.cc.gccsd.CCSD", false]], "ccsd (in module pyscf.cc.uccsd)": [[50, "pyscf.cc.uccsd.CCSD", false]], "ccsd (in module pyscf.pbc.cc.kccsd)": [[76, "pyscf.pbc.cc.kccsd.CCSD", false]], "ccsd (pyscf.pbc.scf.krohf.krohf attribute)": [[92, "pyscf.pbc.scf.krohf.KROHF.CCSD", false]], "ccsd (pyscf.pbc.scf.rohf.rohf attribute)": [[92, "pyscf.pbc.scf.rohf.ROHF.CCSD", false]], "ccsd() (in module pyscf.cc)": [[50, "pyscf.cc.CCSD", false]], "ccsd() (in module pyscf.pbc.cc)": [[76, "pyscf.pbc.cc.CCSD", false]], "ccsd() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.ccsd", false]], "ccsd() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.ccsd", false]], "ccsd() (pyscf.cc.qcisd.qcisd method)": [[50, "pyscf.cc.qcisd.QCISD.ccsd", false]], "ccsd() (pyscf.cc.rccsd.rccsd method)": [[50, "pyscf.cc.rccsd.RCCSD.ccsd", false]], "ccsd() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.ccsd", false]], "ccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.ccsd", false]], "ccsd() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.ccsd", false]], "ccsd() (pyscf.pbc.cc.ccsd.gccsd method)": [[76, "pyscf.pbc.cc.ccsd.GCCSD.ccsd", false]], "ccsd() (pyscf.pbc.cc.ccsd.rccsd method)": [[76, "pyscf.pbc.cc.ccsd.RCCSD.ccsd", false]], "ccsd() (pyscf.pbc.cc.ccsd.uccsd method)": [[76, "pyscf.pbc.cc.ccsd.UCCSD.ccsd", false]], "ccsd() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, 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"pyscf.cc.eom_uccsd.EOMEA.ccsd_star_contract", false]], "ccsd_star_contract (pyscf.cc.eom_uccsd.eomip attribute)": [[50, "pyscf.cc.eom_uccsd.EOMIP.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.cc.eom_gccsd.eomea method)": [[50, "pyscf.cc.eom_gccsd.EOMEA.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.cc.eom_gccsd.eomip method)": [[50, "pyscf.cc.eom_gccsd.EOMIP.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ccsd_star_contract", false]], "ccsd_star_contract() (pyscf.pbc.cc.eom_kccsd_rhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP.ccsd_star_contract", false]], "ccsd_t() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.ccsd_t", false]], "ccsd_t() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.ccsd_t", false]], "ccsd_t() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.ccsd_t", false]], "ccsd_t() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.ccsd_t", false]], "ccsd_t() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.ccsd_t", false]], "ccsd_t() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.ccsd_t", false]], "ccsd_vector_desc (pyscf.pbc.cc.kccsd_rhf.rccsd property)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.ccsd_vector_desc", false]], "ccsdbase (class in pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.CCSDBase", false]], "cderi_array() (pyscf.pbc.df.df.gdf method)": 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method)": [[50, "pyscf.cc.ccsd.CCSDBase.dump_flags", false]], "dump_flags() (pyscf.cc.eom_rccsd.eom method)": [[50, "pyscf.cc.eom_rccsd.EOM.dump_flags", false]], "dump_flags() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.dump_flags", false]], "dump_flags() (pyscf.cc.qcisd.qcisd method)": [[50, "pyscf.cc.qcisd.QCISD.dump_flags", false]], "dump_flags() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.dump_flags", false]], "dump_flags() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.dump_flags", false]], "dump_flags() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.dump_flags", false]], "dump_flags() (pyscf.dft.dks.dks method)": [[56, "pyscf.dft.dks.DKS.dump_flags", false]], "dump_flags() (pyscf.dft.dks.kohnshamdft method)": [[56, "pyscf.dft.dks.KohnShamDFT.dump_flags", false]], "dump_flags() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.dump_flags", false]], "dump_flags() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.dump_flags", false]], "dump_flags() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.dump_flags", false]], "dump_flags() (pyscf.dft.rks.kohnshamdft method)": [[56, "pyscf.dft.rks.KohnShamDFT.dump_flags", false]], "dump_flags() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.dump_flags", false]], "dump_flags() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.dump_flags", false]], "dump_flags() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.dump_flags", false]], "dump_flags() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.dump_flags", false]], "dump_flags() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.dump_flags", false]], "dump_flags() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.dump_flags", false]], "dump_flags() (pyscf.fci.direct_spin0_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin0_symm.FCISolver.dump_flags", false]], "dump_flags() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.dump_flags", false]], "dump_flags() (pyscf.fci.direct_spin1_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin1_symm.FCISolver.dump_flags", false]], "dump_flags() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.dump_flags", false]], "dump_flags() (pyscf.grad.casci.gradients method)": [[61, "pyscf.grad.casci.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.cisd.gradients method)": [[61, "pyscf.grad.cisd.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.dump_flags", false]], "dump_flags() (pyscf.grad.rks.gradients method)": [[61, "pyscf.grad.rks.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.tdrhf.gradients method)": [[61, "pyscf.grad.tdrhf.Gradients.dump_flags", false]], "dump_flags() (pyscf.grad.uks.gradients method)": [[61, "pyscf.grad.uks.Gradients.dump_flags", false]], "dump_flags() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.dump_flags", false]], "dump_flags() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.dump_flags", false]], "dump_flags() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.dump_flags", false]], "dump_flags() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.dump_flags", false]], "dump_flags() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.dump_flags", false]], "dump_flags() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.dump_flags", false]], "dump_flags() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.dump_flags", false]], "dump_flags() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.dump_flags", false]], "dump_flags() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.dump_flags", false]], "dump_flags() (pyscf.mcscf.avas.avas method)": [[68, "pyscf.mcscf.avas.AVAS.dump_flags", false]], "dump_flags() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.dump_flags", false]], "dump_flags() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.dump_flags", false]], "dump_flags() (pyscf.mcscf.newton_casscf.casscf method)": [[68, "pyscf.mcscf.newton_casscf.CASSCF.dump_flags", false]], "dump_flags() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.dump_flags", false]], "dump_flags() (pyscf.mcscf.umc1step.ucasscf method)": [[68, "pyscf.mcscf.umc1step.UCASSCF.dump_flags", false]], "dump_flags() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.dump_flags", false]], "dump_flags() (pyscf.mp.dfmp2_native.scsdfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.SCSDFRMP2.dump_flags", false]], "dump_flags() (pyscf.mp.dfump2_native.dfump2 method)": [[70, "pyscf.mp.dfump2_native.DFUMP2.dump_flags", false]], "dump_flags() (pyscf.mp.dfump2_native.scsdfump2 method)": [[70, "pyscf.mp.dfump2_native.SCSDFUMP2.dump_flags", false]], "dump_flags() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.dump_flags", false]], "dump_flags() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.dump_flags", false]], "dump_flags() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.dump_flags", false]], "dump_flags() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.dump_flags", false]], "dump_flags() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.dump_flags", false]], "dump_flags() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.dump_flags", false]], "dump_flags() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.dump_flags", false]], "dump_flags() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.dump_flags", false]], "dump_flags() (pyscf.pbc.df.rsdf.rsgdf method)": [[78, "pyscf.pbc.df.rsdf.RSGDF.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.gen_grid.uniformgrids method)": [[79, "pyscf.pbc.dft.gen_grid.UniformGrids.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.rks.kohnshamdft method)": [[79, "pyscf.pbc.dft.rks.KohnShamDFT.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.dump_flags", false]], "dump_flags() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.dump_flags", false]], "dump_flags() (pyscf.pbc.grad.krks.gradients method)": [[83, "pyscf.pbc.grad.krks.Gradients.dump_flags", false]], "dump_flags() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.dump_flags", false]], "dump_flags() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.dump_flags", false]], "dump_flags() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.dump_flags", false]], "dump_flags() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.dump_flags", false]], "dump_flags() (pyscf.pbc.mp.kmp2_stagger.kmp2_stagger method)": [[89, "pyscf.pbc.mp.kmp2_stagger.KMP2_stagger.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.rsjk.rangeseparatedjkbuilder method)": [[92, "pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder.dump_flags", false]], "dump_flags() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.dump_flags", false]], "dump_flags() (pyscf.pbc.tdscf.krhf.ktdbase method)": [[95, "pyscf.pbc.tdscf.krhf.KTDBase.dump_flags", false]], "dump_flags() (pyscf.pbc.x2c.sfx2c1e.spinfreex2chelper method)": [[97, "pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper.dump_flags", false]], "dump_flags() (pyscf.pbc.x2c.x2c1e.spinorbitalx2c1ehelper method)": [[97, "pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper.dump_flags", false]], "dump_flags() (pyscf.qmmm.itrf.qmmmgrad method)": [[98, "pyscf.qmmm.itrf.QMMMGrad.dump_flags", false]], "dump_flags() (pyscf.qmmm.itrf.qmmmscf method)": [[98, "pyscf.qmmm.itrf.QMMMSCF.dump_flags", false]], "dump_flags() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.dump_flags", false]], "dump_flags() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.dump_flags", false]], "dump_flags() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.dump_flags", false]], "dump_flags() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.dump_flags", false]], "dump_flags() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.dump_flags", false]], "dump_flags() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.dump_flags", false]], "dump_flags() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.dump_flags", false]], "dump_flags() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.dump_flags", false]], "dump_flags() (pyscf.sgx.sgx.sgx method)": [[100, "pyscf.sgx.sgx.SGX.dump_flags", false]], "dump_flags() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.dump_flags", false]], "dump_flags() (pyscf.solvent.ddpcm.ddpcm method)": [[101, "pyscf.solvent.ddpcm.ddPCM.dump_flags", false]], "dump_flags() (pyscf.solvent.pcm.pcm method)": [[101, "pyscf.solvent.pcm.PCM.dump_flags", false]], "dump_flags() (pyscf.solvent.smd.smd method)": [[101, "pyscf.solvent.smd.SMD.dump_flags", false]], "dump_flags() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.dump_flags", false]], "dump_flags() (pyscf.x2c.dft.rks method)": [[109, "pyscf.x2c.dft.RKS.dump_flags", false]], "dump_flags() (pyscf.x2c.dft.uks method)": [[109, "pyscf.x2c.dft.UKS.dump_flags", false]], "dump_flags() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.dump_flags", false]], "dump_flags() (pyscf.x2c.x2c.x2chelperbase method)": [[109, "pyscf.x2c.x2c.X2CHelperBase.dump_flags", false]], "dump_flags_gs() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.dump_flags_gs", false]], "dump_flags_gs() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.dump_flags_gs", false]], "dump_info() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.dump_info", false]], "dump_info() (pyscf.pbc.symm.space_group.spacegroup method)": [[93, "pyscf.pbc.symm.space_group.SpaceGroup.dump_info", false]], "dump_info() (pyscf.pbc.symm.symmetry.symmetry method)": [[93, "pyscf.pbc.symm.symmetry.Symmetry.dump_info", false]], "dump_input() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.dump_input", false]], "dump_mcscf() (in module pyscf.mcscf.chkfile)": [[68, "pyscf.mcscf.chkfile.dump_mcscf", false]], "dump_mo() (in module pyscf.tools.chkfile_util)": [[108, "pyscf.tools.chkfile_util.dump_mo", false]], "dump_mo() (in module pyscf.tools.dump_mat)": [[108, "pyscf.tools.dump_mat.dump_mo", false]], "dump_mol() (in module pyscf.lib.chkfile)": [[66, "pyscf.lib.chkfile.dump_mol", false]], "dump_mol_geometry() (in module pyscf.geomopt.addons)": [[32, "pyscf.geomopt.addons.dump_mol_geometry", false], [60, "pyscf.geomopt.addons.dump_mol_geometry", false]], "dump_normal_mode() (in module pyscf.hessian.thermo)": [[65, "pyscf.hessian.thermo.dump_normal_mode", false]], "dump_rec() (in module pyscf.tools.dump_mat)": [[108, "pyscf.tools.dump_mat.dump_rec", false]], "dump_scf() (in module pyscf.scf.chkfile)": [[99, "pyscf.scf.chkfile.dump_scf", false]], "dump_scf() (in module pyscf.tools.molden)": [[108, "pyscf.tools.molden.dump_scf", false]], "dump_scf_summary() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.dump_scf_summary", false]], "dump_scf_summary() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.dump_scf_summary", false]], "dump_status() (in module pyscf.scf.stability)": [[99, "pyscf.scf.stability.dump_status", false]], "dump_symm_adapted_basis() (in module pyscf.symm.basis)": [[105, "pyscf.symm.basis.dump_symm_adapted_basis", false]], "dump_thermo() (in module pyscf.hessian.thermo)": [[65, "pyscf.hessian.thermo.dump_thermo", false]], "dump_tri() (in module pyscf.tools.dump_mat)": [[108, "pyscf.tools.dump_mat.dump_tri", false]], "dumps() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.dumps", false]], "dumps() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.dumps", false]], "dumps() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.dumps", false]], "dumps() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.dumps", false]], "dyall_nuc_mod() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.dyall_nuc_mod", false]], "dynamic_level_shift() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_level_shift", false]], "dynamic_level_shift_() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_level_shift_", false]], "dynamic_occ() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_occ", false]], "dynamic_occ_() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_occ_", false]], "dynamic_sz_() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.dynamic_sz_", false]], "e_average (pyscf.mcscf.addons.stateaveragemcscf property)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.e_average", false]], "e_corr (pyscf.agf2.ragf2.ragf2 property)": [[48, "pyscf.agf2.ragf2.RAGF2.e_corr", false]], "e_states (pyscf.mcscf.addons.stateaveragemcscf property)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.e_states", false]], "e_tot (pyscf.agf2.ragf2.ragf2 property)": [[48, "pyscf.agf2.ragf2.RAGF2.e_tot", false]], "e_tot (pyscf.cc.ccsd.ccsdbase property)": [[50, "pyscf.cc.ccsd.CCSDBase.e_tot", false]], "e_tot (pyscf.ci.cisd.cisd property)": [[51, "pyscf.ci.cisd.CISD.e_tot", false]], "e_tot (pyscf.fci.direct_spin1.fcibase property)": [[59, "pyscf.fci.direct_spin1.FCIBase.e_tot", false]], "e_tot (pyscf.lib.misc.gradscanner property)": [[66, "pyscf.lib.misc.GradScanner.e_tot", false]], "e_tot (pyscf.mp.dfmp2_native.dfrmp2 property)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.e_tot", false]], "e_tot (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.e_tot", false]], "e_tot (pyscf.tdscf.rhf.tdbase property)": [[107, "pyscf.tdscf.rhf.TDBase.e_tot", false]], "e_tot_scs (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.e_tot_scs", false]], "ea_adc() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.ea_adc", false]], "ea_adc() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.ea_adc", false]], "ea_adc() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.ea_adc", false]], "ea_amplitudes_to_vector() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ea_amplitudes_to_vector", false]], "ea_contract_r_vvvv() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.ea_contract_r_vvvv", false]], "ea_vector_desc (pyscf.pbc.cc.eom_kccsd_rhf.eomea property)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ea_vector_desc", false]], "ea_vector_to_amplitudes() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.ea_vector_to_amplitudes", false]], "eaagf2() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.eaagf2", false]], "eaagf2() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.eaagf2", false]], "eaccsd() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd", false]], "eaccsd() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd", false]], "eaccsd() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eaccsd", false]], "eaccsd() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eaccsd", false]], "eaccsd() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eaccsd", false]], "eaccsd() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.eaccsd", false]], "eaccsd() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd", false]], "eaccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eaccsd", false]], "eaccsd() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.eaccsd", false]], "eaccsd() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.eaccsd", false]], "eaccsd_diag() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eaccsd_diag", false]], "eaccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.eaccsd_diag", false]], "eaccsd_diag() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd_diag", false]], "eaccsd_diag() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eaccsd_diag", false]], "eaccsd_diag() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.eaccsd_diag", false]], "eaccsd_matvec() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eaccsd_matvec", false]], "eaccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.eaccsd_matvec", false]], "eaccsd_matvec() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd_matvec", false]], "eaccsd_matvec() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eaccsd_matvec", false]], "eaccsd_matvec() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.eaccsd_matvec", false]], "eaccsd_star (pyscf.cc.eom_uccsd.eomea attribute)": [[50, "pyscf.cc.eom_uccsd.EOMEA.eaccsd_star", false]], "eaccsd_star() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_star", false]], "eaccsd_star() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_star", false]], "eaccsd_star() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eaccsd_star", false]], "eaccsd_star() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.eaccsd_star", false]], "eaccsd_star_contract() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eaccsd_star_contract", false]], "eaccsd_star_contract() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eaccsd_star_contract", false]], "eaccsd_star_contract() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eaccsd_star_contract", false]], "eaccsd_star_contract() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eaccsd_star_contract", false]], "eaccsd_star_contract() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eaccsd_star_contract", false]], "eaccsd_star_contract() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eaccsd_star_contract", false]], "eaccsd_star_contract() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.eaccsd_star_contract", false]], "eagfccsd() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.eagfccsd", false]], "ecc (pyscf.cc.ccsd.ccsdbase property)": [[50, "pyscf.cc.ccsd.CCSDBase.ecc", false]], "ecp_int() (in module pyscf.pbc.gto.ecp)": [[84, "pyscf.pbc.gto.ecp.ecp_int", false]], "ediis (class in pyscf.scf.diis)": [[99, "pyscf.scf.diis.EDIIS", false]], "ediis_minimize() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.ediis_minimize", false]], "edmiston (in module pyscf.lo.edmiston)": [[67, "pyscf.lo.edmiston.Edmiston", false]], "edmistonruedenberg (class in pyscf.lo.edmiston)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg", false]], "eea (pyscf.cc.eom_rccsd.eomea property)": [[50, "pyscf.cc.eom_rccsd.EOMEA.eea", false]], "eeccsd() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eeccsd", false]], "eeccsd() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd", false]], "eeccsd() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eeccsd", false]], "eeccsd() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eeccsd", false]], "eeccsd() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd", false]], "eeccsd() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.eeccsd", false]], "eeccsd() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.eeccsd", false]], "eeccsd() (pyscf.cc.eom_gccsd.eomee method)": [[50, "pyscf.cc.eom_gccsd.EOMEE.eeccsd", false]], "eeccsd() (pyscf.cc.eom_rccsd.eomee method)": [[50, "pyscf.cc.eom_rccsd.EOMEE.eeccsd", false]], "eeccsd() (pyscf.cc.eom_uccsd.eomee method)": [[50, "pyscf.cc.eom_uccsd.EOMEE.eeccsd", false]], "eeccsd() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.eeccsd", false]], "eeccsd() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eeccsd", false]], "eeccsd() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.eeccsd", false]], "eeccsd() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.eeccsd", false]], "eeccsd() (pyscf.pbc.cc.eom_kccsd_rhf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE.eeccsd", false]], "eeccsd_cis_approx_slow() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_cis_approx_slow", false]], "eeccsd_diag() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eeccsd_diag", false]], "eeccsd_diag() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_diag", false]], "eeccsd_diag() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eeccsd_diag", false]], "eeccsd_diag() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eeccsd_diag", false]], "eeccsd_matvec() (in module pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.eeccsd_matvec", false]], "eeccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.eeccsd_matvec", false]], "eeccsd_matvec() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_matvec", false]], "eeccsd_matvec() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.eeccsd_matvec", false]], "eeccsd_matvec() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.eeccsd_matvec", false]], "eeccsd_matvec_sf() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_matvec_sf", false]], "eeccsd_matvec_singlet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_matvec_singlet", false]], "eeccsd_matvec_singlet() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_matvec_singlet", false]], "eeccsd_matvec_singlet_hr1() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.eeccsd_matvec_singlet_Hr1", false]], "eeccsd_matvec_triplet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.eeccsd_matvec_triplet", false]], "eee (pyscf.cc.eom_rccsd.eomee property)": [[50, "pyscf.cc.eom_rccsd.EOMEE.eee", false]], "eig() (in module pyscf.lib.linalg_helper)": [[66, "pyscf.lib.linalg_helper.eig", false]], "eig() (in module pyscf.mcscf.casci_symm)": [[68, "pyscf.mcscf.casci_symm.eig", false]], "eig() (in module pyscf.pbc.scf.kghf_ksymm)": [[92, "pyscf.pbc.scf.kghf_ksymm.eig", false]], "eig() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.eig", false]], "eig() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.eig", false]], "eig() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.eig", false]], "eig() (in module pyscf.tdscf.common_slow)": [[107, "pyscf.tdscf.common_slow.eig", false]], "eig() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.eig", false]], "eig() (pyscf.fci.direct_nosym.fcisolver method)": [[59, "pyscf.fci.direct_nosym.FCISolver.eig", false]], "eig() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.eig", false]], "eig() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.eig", false]], "eig() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.eig", false]], "eig() 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"eig() (pyscf.scf.atom_hf_pp.atomhf1epp method)": [[99, "pyscf.scf.atom_hf_pp.AtomHF1ePP.eig", false]], "eig() (pyscf.scf.atom_ks.atomsphaveragerks method)": [[99, "pyscf.scf.atom_ks.AtomSphAverageRKS.eig", false]], "eig() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.eig", false]], "eig() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.eig", false]], "eig() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.eig", false]], "eig() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.eig", false]], "eig() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.eig", false]], "eig() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.eig", false]], "eig() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.eig", false]], "eig_block_tridiagonal() (in module pyscf.cc.momgfccsd)": [[50, "pyscf.cc.momgfccsd.eig_block_tridiagonal", false]], "eiggeneral() (in module pyscf.pbc.lib.linalg_helper)": [[88, "pyscf.pbc.lib.linalg_helper.eigGeneral", false]], "eigh() (in module pyscf.lib.linalg_helper)": [[66, "pyscf.lib.linalg_helper.eigh", false]], "eigh() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.eigh", false]], "eigh_block_tridiagonal() (in module pyscf.cc.momgfccsd)": [[50, "pyscf.cc.momgfccsd.eigh_block_tridiagonal", false]], "eigh_by_blocks() (in module pyscf.lib.linalg_helper)": [[66, "pyscf.lib.linalg_helper.eigh_by_blocks", false]], "eigs() (in module pyscf.pbc.lib.linalg_helper)": [[88, "pyscf.pbc.lib.linalg_helper.eigs", false]], "einsum() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.einsum", false]], "eip (pyscf.cc.eom_rccsd.eomip property)": [[50, "pyscf.cc.eom_rccsd.EOMIP.eip", false]], "elements (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.elements", false]], "elements_calc (pyscf.tdscf.common_slow.vindtracker property)": [[107, "pyscf.tdscf.common_slow.VindTracker.elements_calc", false]], "elements_from_hash() (pyscf.pbc.symm.group.finitegroup static method)": [[93, "pyscf.pbc.symm.group.FiniteGroup.elements_from_hash", false]], "elements_from_hash() (pyscf.pbc.symm.group.pointgroup static method)": [[93, "pyscf.pbc.symm.group.PointGroup.elements_from_hash", false]], "elements_total (pyscf.tdscf.common_slow.vindtracker property)": [[107, "pyscf.tdscf.common_slow.VindTracker.elements_total", false]], "emp2 (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.emp2", false]], "emp2_rhf() (in module pyscf.mp.dfmp2_native)": [[70, "pyscf.mp.dfmp2_native.emp2_rhf", false]], "emp2_scs (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.emp2_scs", false]], "emp2_uhf() (in module pyscf.mp.dfump2_native)": [[70, "pyscf.mp.dfump2_native.emp2_uhf", false]], "empty() (in module pyscf.pbc.lib.ktensor)": [[88, "pyscf.pbc.lib.ktensor.empty", false]], "empty_like() (in module pyscf.pbc.lib.ktensor)": [[88, "pyscf.pbc.lib.ktensor.empty_like", false]], "energy() (in module pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.energy", false]], "energy() (in module pyscf.cc.gccsd)": [[50, "pyscf.cc.gccsd.energy", false]], "energy() (in module pyscf.cc.qcisd)": [[50, "pyscf.cc.qcisd.energy", false]], "energy() (in module pyscf.cc.rccsd)": [[50, "pyscf.cc.rccsd.energy", false]], "energy() (in module pyscf.cc.rccsd_slow)": [[50, "pyscf.cc.rccsd_slow.energy", false]], "energy() (in module pyscf.cc.uccsd)": [[50, "pyscf.cc.uccsd.energy", false]], "energy() (in module pyscf.cc.uccsd_slow)": [[50, "pyscf.cc.uccsd_slow.energy", false]], "energy() (in module pyscf.fci.direct_nosym)": [[59, "pyscf.fci.direct_nosym.energy", false]], "energy() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.energy", false]], "energy() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.energy", false]], "energy() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.energy", false]], "energy() (in module pyscf.fci.direct_uhf)": [[59, "pyscf.fci.direct_uhf.energy", false]], "energy() (in module pyscf.mp.gmp2)": [[70, "pyscf.mp.gmp2.energy", false]], "energy() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.energy", false]], "energy() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd)": [[76, "pyscf.pbc.cc.kccsd.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd_rhf)": [[76, "pyscf.pbc.cc.kccsd_rhf.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd_rhf_ksymm)": [[76, "pyscf.pbc.cc.kccsd_rhf_ksymm.energy", false]], "energy() (in module pyscf.pbc.cc.kccsd_uhf)": [[76, "pyscf.pbc.cc.kccsd_uhf.energy", false]], "energy() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.energy", false]], "energy() (in module pyscf.solvent.ddpcm)": [[101, "pyscf.solvent.ddpcm.energy", false]], "energy() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.energy", false]], "energy() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.energy", false]], "energy() (pyscf.cc.qcisd.qcisd method)": [[50, "pyscf.cc.qcisd.QCISD.energy", false]], "energy() (pyscf.cc.qcisd_slow.qcisd method)": [[50, "pyscf.cc.qcisd_slow.QCISD.energy", false]], "energy() (pyscf.cc.rccsd.rccsd method)": [[50, "pyscf.cc.rccsd.RCCSD.energy", false]], "energy() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.energy", false]], "energy() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.energy", false]], "energy() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.energy", false]], "energy() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.energy", false]], "energy() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.energy", false]], "energy() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.energy", false]], "energy() (pyscf.mp.gmp2.gmp2 method)": [[70, "pyscf.mp.gmp2.GMP2.energy", false]], "energy() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.energy", false]], "energy() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.energy", false]], "energy() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.energy", false]], "energy() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.energy", false]], "energy() (pyscf.pbc.cc.kccsd_rhf_ksymm.ksymadaptedrccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD.energy", false]], "energy() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.energy", false]], "energy() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.energy", false]], "energy_1body() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.energy_1body", false]], "energy_1body() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.energy_1body", false]], "energy_1body() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_1body", false]], "energy_1body() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.energy_1body", false]], "energy_2body() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.energy_2body", false]], "energy_2body() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.energy_2body", false]], "energy_2body() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_2body", false]], "energy_2body() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.energy_2body", false]], "energy_elec() (in module pyscf.dft.dks)": [[56, "pyscf.dft.dks.energy_elec", false]], "energy_elec() (in module pyscf.dft.rks)": [[56, "pyscf.dft.rks.energy_elec", false]], "energy_elec() (in module pyscf.dft.uks)": [[56, "pyscf.dft.uks.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.krks)": [[79, "pyscf.pbc.dft.krks.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.krkspu)": [[79, "pyscf.pbc.dft.krkspu.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.kuks)": [[79, "pyscf.pbc.dft.kuks.energy_elec", false]], "energy_elec() (in module pyscf.pbc.dft.kukspu)": [[79, "pyscf.pbc.dft.kukspu.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.energy_elec", false]], "energy_elec() (in module pyscf.pbc.scf.kuhf_ksymm)": [[92, "pyscf.pbc.scf.kuhf_ksymm.energy_elec", false]], "energy_elec() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.energy_elec", false]], "energy_elec() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.energy_elec", false]], "energy_elec() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.energy_elec", false]], "energy_elec() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.energy_elec", false]], "energy_elec() (pyscf.dft.dks.kohnshamdft method)": [[56, "pyscf.dft.dks.KohnShamDFT.energy_elec", false]], "energy_elec() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.energy_elec", false]], "energy_elec() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.energy_elec", false]], "energy_elec() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.energy_elec", false]], "energy_elec() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.energy_elec", false]], "energy_elec() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.energy_elec", false]], "energy_elec() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.energy_elec", false]], "energy_elec() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.energy_elec", false]], "energy_elec() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krkspu.krkspu method)": [[79, "pyscf.pbc.dft.krkspu.KRKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.krkspu_ksymm.ksymadaptedkrkspu method)": [[79, "pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kukspu.kukspu method)": [[79, "pyscf.pbc.dft.kukspu.KUKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.kukspu_ksymm.ksymadaptedkukspu method)": [[79, "pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.energy_elec", false]], "energy_elec() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.energy_elec", false]], "energy_elec() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.energy_elec", false]], "energy_elec() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.energy_elec", false]], "energy_elec() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.energy_elec", false]], "energy_elec() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.energy_elec", false]], "energy_elec() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.energy_elec", false]], "energy_elec_dferi() (in module pyscf.df.grad.casdm2_util)": [[54, "pyscf.df.grad.casdm2_util.energy_elec_dferi", false]], "energy_f12() (in module pyscf.mp.mp2f12_slow)": [[70, "pyscf.mp.mp2f12_slow.energy_f12", false]], "energy_mp2() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.energy_mp2", false]], "energy_mp2() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.energy_mp2", false]], "energy_mp2() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_mp2", false]], "energy_mp2() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.energy_mp2", false]], "energy_nuc() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.energy_nuc", false]], "energy_nuc() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.energy_nuc", false]], "energy_nuc() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.energy_nuc", false]], "energy_nuc() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.energy_nuc", false]], "energy_nuc() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.energy_nuc", false]], "energy_nuc() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.energy_nuc", false]], "energy_nuc() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.energy_nuc", false]], "energy_nuc() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.energy_nuc", false]], "energy_nuc() (pyscf.qmmm.itrf.qmmmscf method)": [[98, "pyscf.qmmm.itrf.QMMMSCF.energy_nuc", false]], "energy_nuc() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.energy_nuc", false]], "energy_tot() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.energy_tot", false]], "energy_tot() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.energy_tot", false]], "enforce_2p_spin_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.enforce_2p_spin_doublet", false]], "enforce_2p_spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.enforce_2p_spin_ea_doublet", false]], "enforce_2p_spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.enforce_2p_spin_ip_doublet", false]], "enlarge_space() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.enlarge_space", false]], "enlarge_space() (in module pyscf.fci.selected_ci_slow)": [[59, "pyscf.fci.selected_ci_slow.enlarge_space", false]], "enlarge_space() (in module pyscf.fci.selected_ci_spin0)": [[59, "pyscf.fci.selected_ci_spin0.enlarge_space", false]], "enlarge_space() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.enlarge_space", false]], "enlarge_space() (pyscf.fci.selected_ci_spin0.selectedci method)": [[59, "pyscf.fci.selected_ci_spin0.SelectedCI.enlarge_space", false]], "enlarge_space() (pyscf.fci.selected_ci_spin0_symm.selectedci method)": [[59, "pyscf.fci.selected_ci_spin0_symm.SelectedCI.enlarge_space", false]], "entire_space (pyscf.gw.gw_slow.imds property)": [[64, "pyscf.gw.gw_slow.IMDS.entire_space", false]], "entire_space (pyscf.pbc.gw.kgw_slow_supercell.imds property)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.entire_space", false]], "entire_space() (pyscf.gw.gw_slow.abstractimds method)": [[64, "pyscf.gw.gw_slow.AbstractIMDS.entire_space", false]], "enuc (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.enuc", false]], "eom (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOM", false]], "eomea (class in pyscf.cc.eom_gccsd)": [[50, "pyscf.cc.eom_gccsd.EOMEA", false]], "eomea (class in pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.EOMEA", false]], "eomea (class in pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.EOMEA", false]], "eomea (class in pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA", false]], "eomea (class in pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA", false]], "eomea (class in pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA", false]], "eomea() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.EOMEA", false]], "eomea() (pyscf.cc.gccsd.gccsd 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module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_ghf", false]], "gen_g_hop_rhf() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.gen_g_hop_rhf", false]], "gen_g_hop_rhf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_rhf", false]], "gen_g_hop_rohf() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.gen_g_hop_rohf", false]], "gen_g_hop_rohf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_rohf", false]], "gen_g_hop_uhf() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.gen_g_hop_uhf", false]], "gen_g_hop_uhf() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.gen_g_hop_uhf", false]], "gen_hop() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.gen_hop", false]], "gen_hop() (in module pyscf.hessian.uhf)": [[65, "pyscf.hessian.uhf.gen_hop", false]], "gen_hop() (pyscf.hessian.rhf.hessianbase method)": [[65, "pyscf.hessian.rhf.HessianBase.gen_hop", false]], "gen_hop() (pyscf.hessian.uhf.hessian method)": [[65, "pyscf.hessian.uhf.Hessian.gen_hop", false]], "gen_hop() (pyscf.hessian.uks.hessian method)": [[65, "pyscf.hessian.uks.Hessian.gen_hop", false]], "gen_int3c_kernel() (pyscf.pbc.df.incore.int3cbuilder method)": [[78, "pyscf.pbc.df.incore.Int3cBuilder.gen_int3c_kernel", false]], "gen_linkstr() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.gen_linkstr", false]], "gen_linkstr() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.gen_linkstr", false]], "gen_linkstr() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.gen_linkstr", false]], "gen_linkstr_index() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_linkstr_index", false]], "gen_linkstr_index_o1() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_linkstr_index_o1", false]], "gen_linkstr_index_trilidx() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_linkstr_index_trilidx", false]], "gen_matvec() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.gen_matvec", false]], "gen_matvec() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.gen_matvec", false]], "gen_matvec() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.gen_matvec", false]], "gen_matvec() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.gen_matvec", false]], "gen_matvec() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.gen_matvec", false]], "gen_matvec() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_gccsd.eomee method)": [[50, "pyscf.cc.eom_gccsd.EOMEE.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomeesinglet method)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomeetriplet method)": [[50, "pyscf.cc.eom_rccsd.EOMEETriplet.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_uccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.gen_matvec", false]], "gen_matvec() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.gen_matvec", false]], "gen_matvec() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.gen_matvec", false]], "gen_matvec() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_rhf.eomeesinglet method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet.gen_matvec", false]], "gen_matvec() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.gen_matvec", false]], "gen_matvec() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.gen_matvec", false]], "gen_moles() (in module pyscf.eph.eph_fd)": [[58, "pyscf.eph.eph_fd.gen_moles", false]], "gen_occslst() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_occslst", false]], "gen_partition() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.gen_partition", false]], "gen_partition() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.gen_partition", false]], "gen_response() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.hf.rhf method)": [[92, "pyscf.pbc.scf.hf.RHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.gen_response", false]], "gen_response() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.gen_response", false]], "gen_response() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.gen_response", false]], "gen_response() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.gen_response", false]], "gen_response() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.gen_response", false]], "gen_response() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.gen_response", false]], "gen_response() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.gen_response", false]], "gen_response() (pyscf.x2c.x2c.rhf method)": [[109, "pyscf.x2c.x2c.RHF.gen_response", false]], "gen_response() (pyscf.x2c.x2c.uhf method)": [[109, "pyscf.x2c.x2c.UHF.gen_response", false]], "gen_sf_hfw() (in module pyscf.x2c.sfx2c1e_grad)": [[109, "pyscf.x2c.sfx2c1e_grad.gen_sf_hfw", false]], "gen_sf_hfw() (in module pyscf.x2c.sfx2c1e_hess)": [[109, "pyscf.x2c.sfx2c1e_hess.gen_sf_hfw", false]], "gen_solver() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.gen_solver", false]], "gen_solver() (pyscf.solvent.ddpcm.ddpcm method)": [[101, "pyscf.solvent.ddpcm.ddPCM.gen_solver", false]], "gen_str_irrep() (in module pyscf.fci.direct_spin1_cyl_sym)": [[59, "pyscf.fci.direct_spin1_cyl_sym.gen_str_irrep", false]], "gen_str_irrep() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.gen_str_irrep", false]], "gen_strings4orblist() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.gen_strings4orblist", false]], "gen_surface() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.gen_surface", false]], "gen_tda_hop() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.gen_tda_hop", false]], "gen_tda_hop() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.gen_tda_hop", false]], "gen_tda_operation() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.gen_tda_operation", false]], "gen_tda_operation() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.gen_tda_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.gen_tdhf_operation", false]], "gen_tdhf_operation() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.gen_tdhf_operation", false]], "gen_uniform_grids() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.gen_uniform_grids", false]], "gen_uniform_grids() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.gen_uniform_grids", false]], "gen_vind() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.gen_vind", false]], "gen_vind() (in module pyscf.hessian.uhf)": [[65, "pyscf.hessian.uhf.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.krhf.tda method)": [[95, "pyscf.pbc.tdscf.krhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.krhf.tdhf method)": [[95, "pyscf.pbc.tdscf.krhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.kuhf.tda method)": [[95, "pyscf.pbc.tdscf.kuhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.kuhf.tdhf method)": [[95, "pyscf.pbc.tdscf.kuhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.rhf.tda method)": [[95, "pyscf.pbc.tdscf.rhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.rhf.tdhf method)": [[95, "pyscf.pbc.tdscf.rhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.rks.casidatddft method)": [[95, "pyscf.pbc.tdscf.rks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.uhf.tda method)": [[95, "pyscf.pbc.tdscf.uhf.TDA.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.uhf.tdhf method)": [[95, "pyscf.pbc.tdscf.uhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.pbc.tdscf.uks.casidatddft method)": [[95, "pyscf.pbc.tdscf.uks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.tdscf.dhf.tda method)": [[107, "pyscf.tdscf.dhf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.dhf.tdhf method)": [[107, "pyscf.tdscf.dhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.ghf.tda method)": [[107, "pyscf.tdscf.ghf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.ghf.tdhf method)": [[107, "pyscf.tdscf.ghf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.gks.casidatddft method)": [[107, "pyscf.tdscf.gks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.tdscf.rhf.tda method)": [[107, "pyscf.tdscf.rhf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.gen_vind", false]], "gen_vind() (pyscf.tdscf.rhf.tdhf method)": [[107, "pyscf.tdscf.rhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.rks.casidatddft method)": [[107, "pyscf.tdscf.rks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.tdscf.uhf.tda method)": [[107, "pyscf.tdscf.uhf.TDA.gen_vind", false]], "gen_vind() (pyscf.tdscf.uhf.tdhf method)": [[107, "pyscf.tdscf.uhf.TDHF.gen_vind", false]], "gen_vind() (pyscf.tdscf.uks.casidatddft method)": [[107, "pyscf.tdscf.uks.CasidaTDDFT.gen_vind", false]], "gen_vind() (pyscf.x2c.tdscf.tda method)": [[109, "pyscf.x2c.tdscf.TDA.gen_vind", false]], "gen_vind() (pyscf.x2c.tdscf.tdhf method)": [[109, "pyscf.x2c.tdscf.TDHF.gen_vind", false]], "general() (in module pyscf.ao2mo)": [[49, "pyscf.ao2mo.general", false]], "general() (in module pyscf.ao2mo.incore)": [[49, "pyscf.ao2mo.incore.general", false]], "general() (in module pyscf.ao2mo.nrr_outcore)": [[49, "pyscf.ao2mo.nrr_outcore.general", false]], "general() (in module pyscf.ao2mo.outcore)": [[49, "pyscf.ao2mo.outcore.general", false]], "general() (in module pyscf.ao2mo.r_outcore)": [[49, "pyscf.ao2mo.r_outcore.general", false]], "general() (in module pyscf.ao2mo.semi_incore)": [[49, "pyscf.ao2mo.semi_incore.general", false]], "general() (in module pyscf.df.outcore)": [[53, "pyscf.df.outcore.general", false]], "general() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.general", false]], "general() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.general", false]], "general() (in module pyscf.pbc.df.df_ao2mo)": [[78, "pyscf.pbc.df.df_ao2mo.general", false]], "general() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.general", false]], "general() (in module pyscf.pbc.df.mdf_ao2mo)": [[78, "pyscf.pbc.df.mdf_ao2mo.general", false]], "general_iofree() (in module pyscf.ao2mo.nrr_outcore)": [[49, "pyscf.ao2mo.nrr_outcore.general_iofree", false]], "general_iofree() (in module pyscf.ao2mo.outcore)": [[49, "pyscf.ao2mo.outcore.general_iofree", false]], "general_iofree() (in module pyscf.ao2mo.r_outcore)": [[49, "pyscf.ao2mo.r_outcore.general_iofree", false]], "generate_pickle_methods() (in module pyscf.lib.misc)": [[66, "pyscf.lib.misc.generate_pickle_methods", false]], "genmatrix() (pyscf.pbc.lib.linalg_helper.davidsonzl method)": [[88, "pyscf.pbc.lib.linalg_helper.DavidsonZL.genMatrix", false]], "genv0() (pyscf.pbc.lib.linalg_helper.davidsonzl method)": [[88, "pyscf.pbc.lib.linalg_helper.DavidsonZL.genV0", false]], "geomopt": [[32, "module-geomopt", false]], "get() (pyscf.lib.misc.processwithreturnvalue method)": [[66, "pyscf.lib.misc.ProcessWithReturnValue.get", false]], "get() (pyscf.lib.misc.threadwithreturnvalue method)": [[66, "pyscf.lib.misc.ThreadWithReturnValue.get", false]], "get() (pyscf.pbc.lib.kpts_helper.vectorsplitter method)": [[88, "pyscf.pbc.lib.kpts_helper.VectorSplitter.get", false]], "get_1c_pvxp() (in module pyscf.pbc.x2c.x2c1e)": [[97, "pyscf.pbc.x2c.x2c1e.get_1c_pvxp", false]], "get_ab() (in module pyscf.pbc.tdscf.krhf)": [[95, "pyscf.pbc.tdscf.krhf.get_ab", false]], "get_ab() (in module pyscf.pbc.tdscf.rhf)": [[95, "pyscf.pbc.tdscf.rhf.get_ab", false]], "get_ab() (in module pyscf.pbc.tdscf.uhf)": [[95, "pyscf.pbc.tdscf.uhf.get_ab", false]], "get_ab() (in module pyscf.tdscf.dhf)": [[107, "pyscf.tdscf.dhf.get_ab", false]], "get_ab() (in module pyscf.tdscf.ghf)": [[107, "pyscf.tdscf.ghf.get_ab", false]], "get_ab() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.get_ab", false]], "get_ab() (in module pyscf.tdscf.uhf)": [[107, "pyscf.tdscf.uhf.get_ab", false]], "get_ab() (in module pyscf.x2c.tdscf)": [[109, "pyscf.x2c.tdscf.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.krhf.tda method)": [[95, "pyscf.pbc.tdscf.krhf.TDA.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.krhf.tdhf method)": [[95, "pyscf.pbc.tdscf.krhf.TDHF.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.kuhf.tda method)": [[95, "pyscf.pbc.tdscf.kuhf.TDA.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.kuhf.tdhf method)": [[95, "pyscf.pbc.tdscf.kuhf.TDHF.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.uhf.tda method)": [[95, "pyscf.pbc.tdscf.uhf.TDA.get_ab", false]], "get_ab() (pyscf.pbc.tdscf.uhf.tdhf method)": [[95, "pyscf.pbc.tdscf.uhf.TDHF.get_ab", false]], "get_ab() (pyscf.tdscf.dhf.tdbase method)": [[107, "pyscf.tdscf.dhf.TDBase.get_ab", false]], "get_ab() (pyscf.tdscf.ghf.tdbase method)": [[107, "pyscf.tdscf.ghf.TDBase.get_ab", false]], "get_ab() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.get_ab", false]], "get_ab() (pyscf.tdscf.uhf.tdbase method)": [[107, "pyscf.tdscf.uhf.TDBase.get_ab", false]], "get_ab() (pyscf.x2c.tdscf.tdbase method)": [[109, "pyscf.x2c.tdscf.TDBase.get_ab", false]], "get_abs_kpts() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_abs_kpts", false]], "get_alphas() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_alphas", false]], "get_alphas_gth() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_alphas_gth", false]], "get_ao_eri() (in module pyscf.ao2mo)": [[49, "pyscf.ao2mo.get_ao_eri", false]], "get_ao_eri() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_ao_eri", false]], "get_ao_eri() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_ao_eri", false]], "get_ao_eri() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_ao_eri", false]], "get_ao_eri() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_ao_eri", false]], "get_ao_eri() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_ao_eri", false]], "get_ao_eri() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_ao_eri", false]], "get_ao_eri() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_ao_eri", false]], "get_ao_indices() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.get_ao_indices", false]], "get_ao_pairs() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_ao_pairs", false]], "get_ao_pairs() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_ao_pairs", false]], "get_ao_pairs_g() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_ao_pairs_G", false]], "get_ao_pairs_g() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.get_ao_pairs_G", false]], "get_ao_pairs_g() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.get_ao_pairs_G", false]], "get_ao_pairs_g() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_ao_pairs_G", false]], "get_ao_pairs_g() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_ao_pairs_G", false]], "get_aop_adiag() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_Aop_Adiag", false]], "get_aop_adiag() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_Aop_Adiag", false]], "get_array() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.get_array", false]], "get_ase_alkali_halide() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_alkali_halide", false]], "get_ase_atom() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_atom", false]], "get_ase_diamond_cubic() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_diamond_cubic", false]], "get_ase_diamond_primitive() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_diamond_primitive", false]], "get_ase_graphene() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_graphene", false]], "get_ase_graphene_xxx() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_graphene_xxx", false]], "get_ase_rocksalt() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_rocksalt", false]], "get_ase_wurtzite() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_wurtzite", false]], "get_ase_zincblende() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_ase_zincblende", false]], "get_atm_nrhf() (in module pyscf.scf.atom_hf)": [[99, "pyscf.scf.atom_hf.get_atm_nrhf", false]], "get_atm_nrks() (in module pyscf.scf.atom_ks)": [[99, "pyscf.scf.atom_ks.get_atm_nrks", false]], "get_atomic_radii() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.get_atomic_radii", false]], "get_atomic_radii() (pyscf.solvent.ddcosmo.ddcosmo method)": [[101, "pyscf.solvent.ddcosmo.ddCOSMO.get_atomic_radii", false]], "get_aux_chg() (in module pyscf.pbc.df.rsdf)": [[78, "pyscf.pbc.df.rsdf.get_aux_chg", false]], "get_bandpath_fcc() (in module pyscf.pbc.tools.lattice)": [[96, "pyscf.pbc.tools.lattice.get_bandpath_fcc", false]], "get_bands() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_bands", false]], "get_bands() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_bands", false]], "get_bands() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_bands", false]], "get_bands() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_bands", false]], "get_bands() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_bands", false]], "get_basis() (in module pyscf.gto.basis.bse)": [[63, "pyscf.gto.basis.bse.get_basis", false]], "get_becke_grids() (in module pyscf.pbc.dft.gen_grid)": [[79, "pyscf.pbc.dft.gen_grid.get_becke_grids", false]], "get_block_k_ix() (in module pyscf.pbc.tdscf.krhf_slow)": [[95, "pyscf.pbc.tdscf.krhf_slow.get_block_k_ix", false]], "get_bounding_sphere() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_bounding_sphere", false]], "get_bounding_sphere() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_bounding_sphere", false]], "get_cds() (in module pyscf.solvent.grad.smd)": [[102, "pyscf.solvent.grad.smd.get_cds", false]], "get_cds() (in module pyscf.solvent.hessian.smd)": [[103, "pyscf.solvent.hessian.smd.get_cds", false]], "get_cds() (in module pyscf.solvent.smd_experiment)": [[101, "pyscf.solvent.smd_experiment.get_cds", false]], "get_cds() (pyscf.solvent.smd.smd method)": [[101, "pyscf.solvent.smd.SMD.get_cds", false]], "get_cds_legacy() (in module pyscf.solvent.smd)": [[101, "pyscf.solvent.smd.get_cds_legacy", false]], "get_chnk_size() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.get_chnk_size", false]], "get_coords() (pyscf.tools.chgcar.chgcar method)": [[108, "pyscf.tools.chgcar.CHGCAR.get_coords", false]], "get_coords() (pyscf.tools.cubegen.cube method)": [[108, "pyscf.tools.cubegen.Cube.get_coords", false]], "get_coulg() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.get_coulG", false]], "get_coulomb_hf() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_coulomb_hf", false]], "get_crystal_class() (in module pyscf.pbc.symm.geom)": [[93, "pyscf.pbc.symm.geom.get_crystal_class", false]], "get_d1_diagnostic() (in module pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.get_d1_diagnostic", false]], "get_d1_diagnostic() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.get_d1_diagnostic", false]], "get_d2_diagnostic() (in module pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.get_d2_diagnostic", false]], "get_d2_diagnostic() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.get_d2_diagnostic", false]], "get_d_s() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.get_D_S", false]], "get_data_slices() (in module pyscf.pbc.cc.kccsd_t_rhf)": [[76, "pyscf.pbc.cc.kccsd_t_rhf.get_data_slices", false]], "get_dd_ds() (in module pyscf.solvent.grad.pcm)": [[102, "pyscf.solvent.grad.pcm.get_dD_dS", false]], "get_df_da() (in module pyscf.solvent.grad.pcm)": [[102, "pyscf.solvent.grad.pcm.get_dF_dA", false]], "get_diag() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_diag", false]], "get_diag() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_diag", false]], "get_diag() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_diag", false]], "get_diag() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_diag", false]], "get_diag() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_diag", false]], "get_diag() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_diag", false]], "get_diag() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_diag", false]], "get_diag() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_diag", false]], "get_diag() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_diag", false]], "get_diag() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_diag", false]], "get_diag() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_diag", false]], "get_diag() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_diag", false]], "get_diag() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_diag", false]], "get_diag() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_diag", false]], "get_diag() (pyscf.cc.eom_gccsd.eomea method)": [[50, "pyscf.cc.eom_gccsd.EOMEA.get_diag", false]], "get_diag() (pyscf.cc.eom_gccsd.eomee method)": [[50, "pyscf.cc.eom_gccsd.EOMEE.get_diag", false]], "get_diag() (pyscf.cc.eom_gccsd.eomip method)": [[50, "pyscf.cc.eom_gccsd.EOMIP.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomee method)": [[50, "pyscf.cc.eom_rccsd.EOMEE.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomeesinglet method)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomeetriplet method)": [[50, "pyscf.cc.eom_rccsd.EOMEETriplet.get_diag", false]], "get_diag() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomea method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomee method)": [[50, "pyscf.cc.eom_uccsd.EOMEE.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.get_diag", false]], "get_diag() (pyscf.cc.eom_uccsd.eomip method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_diag", false]], "get_diag() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_rhf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_rhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.get_diag", false]], "get_diag() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.get_diag", false]], "get_diag() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_diag", false]], "get_dispersion() (in module pyscf.grad.dispersion)": [[61, "pyscf.grad.dispersion.get_dispersion", false]], "get_dispersion() (in module pyscf.hessian.dispersion)": [[65, "pyscf.hessian.dispersion.get_dispersion", false]], "get_dispersion() (in module pyscf.scf.dispersion)": [[99, "pyscf.scf.dispersion.get_dispersion", false]], "get_dispersion() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_dispersion", false]], "get_dispersion() (pyscf.hessian.rhf.hessianbase method)": [[65, "pyscf.hessian.rhf.HessianBase.get_dispersion", false]], "get_dispersion() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_dispersion", false]], "get_dmat() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.get_Dmat", false]], "get_dmat_cart() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.get_Dmat_cart", false]], "get_e_hf() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_e_hf", false]], "get_e_hf() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_e_hf", false]], "get_e_hf() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_e_hf", false]], "get_e_hf() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_e_hf", false]], "get_ea() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_ea", false]], "get_ea() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.get_ea", false]], "get_elements_map() (pyscf.pbc.symm.group.finitegroup method)": [[93, "pyscf.pbc.symm.group.FiniteGroup.get_elements_map", false]], "get_enuc() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.get_enuc", false]], "get_enuc() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_enuc", false]], "get_eph() (in module pyscf.eph.rhf)": [[58, "pyscf.eph.rhf.get_eph", false]], "get_eph() (in module pyscf.eph.rks)": [[58, "pyscf.eph.rks.get_eph", false]], "get_eph() (in module pyscf.eph.uhf)": [[58, "pyscf.eph.uhf.get_eph", false]], "get_eph() (in module pyscf.eph.uks)": [[58, "pyscf.eph.uks.get_eph", false]], "get_eph() (pyscf.eph.rhf.eph method)": [[58, "pyscf.eph.rhf.EPH.get_eph", false]], "get_eph() (pyscf.eph.rks.eph method)": [[58, "pyscf.eph.rks.EPH.get_eph", false]], "get_eph() (pyscf.eph.uhf.eph method)": [[58, "pyscf.eph.uhf.EPH.get_eph", false]], "get_eph() (pyscf.eph.uks.eph method)": [[58, "pyscf.eph.uks.EPH.get_eph", false]], "get_eri() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.get_eri", false]], "get_eri() (in module pyscf.pbc.df.df_ao2mo)": [[78, "pyscf.pbc.df.df_ao2mo.get_eri", false]], "get_eri() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.get_eri", false]], "get_eri() (in module pyscf.pbc.df.mdf_ao2mo)": [[78, "pyscf.pbc.df.mdf_ao2mo.get_eri", false]], "get_eri() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_eri", false]], "get_eri() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_eri", false]], "get_eri() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_eri", false]], "get_eri() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_eri", false]], "get_eri() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_eri", false]], "get_eri() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_eri", false]], "get_err_vec() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.get_err_vec", false]], "get_err_vec() (pyscf.lib.diis.diis method)": [[66, "pyscf.lib.diis.DIIS.get_err_vec", false]], "get_err_vec_orig() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.get_err_vec_orig", false]], "get_err_vec_orth() (in module pyscf.scf.diis)": [[99, "pyscf.scf.diis.get_err_vec_orth", false]], "get_euler_angles() (in module pyscf.symm.dmatrix)": [[105, "pyscf.symm.Dmatrix.get_euler_angles", false]], "get_ewald_params() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_ewald_params", false]], "get_ewald_params() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_ewald_params", false]], "get_f_a() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.get_F_A", false]], "get_fermi() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_fermi", false]], "get_fermi() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.get_fermi", false]], "get_fermi() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_fermi", false]], "get_fermi() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_fermi", false]], "get_fock() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.get_fock", false]], "get_fock() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.get_fock", false]], "get_fock() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.get_fock", false]], "get_fock() (in module pyscf.mcscf.casci)": [[68, "pyscf.mcscf.casci.get_fock", false]], "get_fock() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_fock", false]], "get_fock() (in module pyscf.pbc.scf.krohf)": [[92, "pyscf.pbc.scf.krohf.get_fock", false]], "get_fock() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.get_fock", false]], "get_fock() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_fock", false]], "get_fock() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_fock", false]], "get_fock() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_fock", false]], "get_fock() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_fock", false]], "get_fock() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.get_fock", false]], "get_fock() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_fock", false]], "get_fock() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_fock", false]], "get_fock() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_fock", false]], "get_fock() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_fock", false]], "get_fock() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_fock", false]], "get_fock() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_fock", false]], "get_fock() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_fock", false]], "get_fock() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_fock", false]], "get_fock() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_fock", false]], "get_frozen_mask() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.agf2.uagf2)": [[48, "pyscf.agf2.uagf2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.pbc.mp.kmp2)": [[89, "pyscf.pbc.mp.kmp2.get_frozen_mask", false]], "get_frozen_mask() (in module pyscf.pbc.mp.kump2)": [[89, "pyscf.pbc.mp.kump2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_frozen_mask", false]], "get_frozen_mask() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.get_frozen_mask", false]], "get_frozen_mask() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.get_frozen_mask", false]], "get_frozen_mask() (pyscf.pbc.mp.kump2.kump2 method)": [[89, "pyscf.pbc.mp.kump2.KUMP2.get_frozen_mask", false]], "get_full_t3p2() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.get_full_t3p2", false]], "get_fxc() (pyscf.dft.numint.numint method)": [[56, "pyscf.dft.numint.NumInt.get_fxc", false]], "get_fxc() (pyscf.dft.numint2c.numint2c method)": [[56, "pyscf.dft.numint2c.NumInt2C.get_fxc", false]], "get_fxc() (pyscf.dft.r_numint.rnumint method)": [[56, "pyscf.dft.r_numint.RNumInt.get_fxc", false]], "get_fxc() (pyscf.pbc.dft.numint.numint method)": [[79, "pyscf.pbc.dft.numint.NumInt.get_fxc", false]], "get_fxc() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.get_fxc", false]], "get_fxc() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.get_fxc", false]], "get_g() (in module pyscf.gw.gw_exact)": [[64, "pyscf.gw.gw_exact.get_g", false]], "get_g() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_g", false]], "get_g0() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_g0", false]], "get_ghf_orbspin() (in module pyscf.scf.addons)": [[99, "pyscf.scf.addons.get_ghf_orbspin", false]], "get_grad() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_grad", false]], "get_grad() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_grad", false]], "get_grad() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_grad", false]], "get_grad() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_grad", false]], "get_grad() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_grad", false]], "get_grad() (pyscf.lo.boys.boys method)": [[67, "pyscf.lo.boys.Boys.get_grad", false]], "get_grad() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.get_grad", false]], "get_grad() (pyscf.lo.edmiston.edmistonruedenberg method)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg.get_grad", false]], "get_grad() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.get_grad", false]], "get_grad() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.get_grad", false]], "get_grad() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_grad", false]], "get_grad() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_grad", false]], "get_grad() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_grad", false]], "get_grad() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.get_grad", false]], "get_grad() (pyscf.scf.atom_ks.atomsphaveragerks method)": [[99, "pyscf.scf.atom_ks.AtomSphAverageRKS.get_grad", false]], "get_grad() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_grad", false]], "get_grad() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_grad", false]], "get_grad() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_grad", false]], "get_grad() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_grad", false]], "get_grad() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_grad", false]], "get_grad() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_grad", false]], "get_grad() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_grad", false]], "get_grad() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_grad", false]], "get_grad() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_grad", false]], "get_grad() (pyscf.soscf.ciah.ciahoptimizermixin method)": [[104, "pyscf.soscf.ciah.CIAHOptimizerMixin.get_grad", false]], "get_greens_function() (pyscf.agf2.aux_space.selfenergy method)": [[48, "pyscf.agf2.aux_space.SelfEnergy.get_greens_function", false]], "get_gridss() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_gridss", false]], "get_gth_pp() (in module pyscf.gto.pp_int)": [[62, "pyscf.gto.pp_int.get_gth_pp", false]], "get_gth_projg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_gth_projG", false]], "get_gth_vlocg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_gth_vlocG", false]], "get_gth_vlocg_part1() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_gth_vlocG_part1", false]], "get_gv() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_Gv", false]], "get_gv() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_Gv", false]], "get_gv_weights() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_Gv_weights", false]], "get_gv_weights() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_Gv_weights", false]], "get_h1cas() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h1cas", false]], "get_h1eff() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h1eff", false]], "get_h1eff() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.get_h1eff", false]], "get_h2cas() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h2cas", false]], "get_h2eff() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.casci.casci method)": [[68, "pyscf.mcscf.casci.CASCI.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.ucasci.ucasci method)": [[68, "pyscf.mcscf.ucasci.UCASCI.get_h2eff", false]], "get_h2eff() (pyscf.mcscf.umc1step.ucasscf method)": [[68, "pyscf.mcscf.umc1step.UCASSCF.get_h2eff", false]], "get_ham_response() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_ham_response", false]], "get_ham_response() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_ham_response", false]], "get_ham_response() (pyscf.nac.sacasscf.nonadiabaticcouplings method)": [[72, "pyscf.nac.sacasscf.NonAdiabaticCouplings.get_ham_response", false]], "get_hcore() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_hcore", false]], "get_hcore() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_hcore", false]], "get_hcore() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_hcore", false]], "get_hcore() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_hcore", false]], "get_hcore() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_hcore", false]], "get_hcore() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_hcore", false]], "get_hcore() (in module pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.get_hcore", false]], "get_hcore() (pyscf.grad.dhf.gradientsbase method)": [[61, "pyscf.grad.dhf.GradientsBase.get_hcore", false]], "get_hcore() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_hcore", false]], "get_hcore() (pyscf.hessian.rhf.hessianbase method)": [[65, "pyscf.hessian.rhf.HessianBase.get_hcore", false]], "get_hcore() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_hcore", false]], "get_hcore() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.get_hcore", false]], "get_hcore() (pyscf.mrpt.nevpt2.nevpt method)": [[71, "pyscf.mrpt.nevpt2.NEVPT.get_hcore", false]], "get_hcore() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_hcore", false]], "get_hcore() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_hcore", false]], "get_hcore() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_hcore", false]], "get_hcore() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.sfx2c1e.sfx2c1e_scf method)": [[97, "pyscf.pbc.x2c.sfx2c1e.SFX2C1E_SCF.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.sfx2c1e.spinfreex2chelper method)": [[97, "pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.x2c1e.spinorbitalx2c1ehelper method)": [[97, "pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper.get_hcore", false]], "get_hcore() (pyscf.pbc.x2c.x2c1e.x2c1e_gscf method)": [[97, "pyscf.pbc.x2c.x2c1e.X2C1E_GSCF.get_hcore", false]], "get_hcore() (pyscf.qmmm.itrf.qmmmgrad method)": [[98, "pyscf.qmmm.itrf.QMMMGrad.get_hcore", false]], "get_hcore() (pyscf.qmmm.itrf.qmmmscf method)": [[98, "pyscf.qmmm.itrf.QMMMSCF.get_hcore", false]], "get_hcore() (pyscf.scf.atom_hf_pp.atomhf1epp method)": [[99, "pyscf.scf.atom_hf_pp.AtomHF1ePP.get_hcore", false]], "get_hcore() (pyscf.scf.atom_hf_pp.atomscfpp method)": [[99, "pyscf.scf.atom_hf_pp.AtomSCFPP.get_hcore", false]], "get_hcore() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_hcore", false]], "get_hcore() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_hcore", false]], "get_hcore() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_hcore", false]], "get_hcore() (pyscf.x2c.sfx2c1e.sfx2c1e_scf method)": [[109, "pyscf.x2c.sfx2c1e.SFX2C1E_SCF.get_hcore", false]], "get_hcore() (pyscf.x2c.sfx2c1e.spinfreex2chelper method)": [[109, "pyscf.x2c.sfx2c1e.SpinFreeX2CHelper.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.spinorbitalx2chelper method)": [[109, "pyscf.x2c.x2c.SpinOrbitalX2CHelper.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.x2c1e_gscf method)": [[109, "pyscf.x2c.x2c.X2C1E_GSCF.get_hcore", false]], "get_hcore() (pyscf.x2c.x2c.x2chelperbase method)": [[109, "pyscf.x2c.x2c.X2CHelperBase.get_hcore", false]], "get_imds() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_imds", false]], "get_imds() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_imds", false]], "get_imds() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_imds", false]], "get_imds() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_imds", false]], "get_imds() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_imds", false]], "get_imds() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_imds", false]], "get_imds() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_imds", false]], "get_imds() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_imds", false]], "get_imds() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_imds", false]], "get_imds() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_imds", false]], "get_imds() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_imds", false]], "get_imds() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_imds", false]], "get_imds() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_imds", false]], "get_imds() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_imds", false]], "get_imds() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_imds", false]], "get_imds() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_imds", false]], "get_init_guess() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin0_symm)": [[59, "pyscf.fci.direct_spin0_symm.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin1_cyl_sym)": [[59, "pyscf.fci.direct_spin1_cyl_sym.get_init_guess", false]], "get_init_guess() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.get_init_guess", false]], "get_init_guess() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_init_guess", false]], "get_init_guess() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_init_guess", false]], "get_init_guess() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_init_guess", false]], "get_init_guess() (in module pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.get_init_guess", false]], "get_init_guess() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_init_guess", false]], "get_init_guess() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_init_guess", false]], "get_init_guess() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_init_guess", false]], "get_init_guess() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_init_guess", false]], "get_init_guess() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_init_guess", false]], "get_init_guess() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_init_guess", false]], "get_init_guess() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_rccsd.eomea method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_rccsd.eomee method)": [[50, "pyscf.cc.eom_rccsd.EOMEE.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_rccsd.eomip method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomea method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomeespinflip method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomeespinkeep method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.get_init_guess", false]], "get_init_guess() (pyscf.cc.eom_uccsd.eomip method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_init_guess", false]], "get_init_guess() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.get_init_guess", false]], "get_init_guess() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin0_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin0_symm.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.direct_spin1_symm.fcisolver method)": [[59, "pyscf.fci.direct_spin1_symm.FCISolver.get_init_guess", false]], "get_init_guess() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.get_init_guess", false]], "get_init_guess() (pyscf.fci.selected_ci_symm.selectedci method)": [[59, "pyscf.fci.selected_ci_symm.SelectedCI.get_init_guess", false]], "get_init_guess() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_init_guess", false]], "get_init_guess() (pyscf.lo.boys.orbitallocalizer method)": [[67, "pyscf.lo.boys.OrbitalLocalizer.get_init_guess", false]], "get_init_guess() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_init_guess", false]], "get_init_guess() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_rhf.eomeesinglet method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.get_init_guess", false]], "get_init_guess() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.get_init_guess", false]], "get_init_guess() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_init_guess", false]], "get_init_guess() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_init_guess", false]], "get_init_guess() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkrhf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKRHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_init_guess", false]], "get_init_guess() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_init_guess", false]], "get_init_guess() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_init_guess", false]], "get_init_guess() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_init_guess", false]], "get_init_guess_cis() (in module pyscf.pbc.cc.eom_kccsd_rhf)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.get_init_guess_cis", false]], "get_init_guess_cyl_sym() (in module pyscf.fci.direct_spin0_symm)": [[59, "pyscf.fci.direct_spin0_symm.get_init_guess_cyl_sym", false]], "get_init_guess_cyl_sym() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.get_init_guess_cyl_sym", false]], "get_int1e() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_int1e", false]], "get_int1e_cross() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_int1e_cross", false]], "get_int3c_mo() (in module pyscf.df.grad.casdm2_util)": [[54, "pyscf.df.grad.casdm2_util.get_int3c_mo", false]], "get_ip() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_ip", false]], "get_ip() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.get_ip", false]], "get_irrep_chi() (pyscf.pbc.symm.group.finitegroup method)": [[93, "pyscf.pbc.symm.group.FiniteGroup.get_irrep_chi", false]], "get_irrep_nelec() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.get_irrep_nelec", false]], "get_irrep_nelec() (in module pyscf.scf.uhf_symm)": [[99, "pyscf.scf.uhf_symm.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_irrep_nelec", false]], "get_irrep_nelec() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_irrep_nelec", false]], "get_irrvec() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method)": [[90, "pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list.get_irrVec", false]], "get_j() (in module pyscf.df.df_jk)": [[53, "pyscf.df.df_jk.get_j", false]], "get_j() (in module pyscf.df.grad.rhf)": [[54, "pyscf.df.grad.rhf.get_j", false]], "get_j() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_j", false]], "get_j() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_j", false]], "get_j() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_j", false]], "get_j() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_j", false]], "get_j() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_j", false]], "get_j() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_j", false]], "get_j() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_j", false]], "get_j() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_j", false]], "get_j() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_j", false]], "get_j() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_j", false]], "get_j() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_j", false]], "get_j() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_j", false]], "get_j() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_j", false]], "get_j() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_j", false]], "get_j_e1() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_j_e1", false]], "get_j_e1_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_j_e1_kpts", false]], "get_j_for_bands() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_j_for_bands", false]], "get_j_kpts() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.df.mdf_jk)": [[78, "pyscf.pbc.df.mdf_jk.get_j_kpts", false]], "get_j_kpts() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_j_kpts", false]], "get_j_kpts_kshift() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_j_kpts_kshift", false]], "get_jk() (in module pyscf.agf2.dfragf2)": [[48, "pyscf.agf2.dfragf2.get_jk", false]], "get_jk() (in module pyscf.agf2.ragf2)": [[48, "pyscf.agf2.ragf2.get_jk", false]], "get_jk() (in module pyscf.df.df_jk)": [[53, "pyscf.df.df_jk.get_jk", false]], "get_jk() (in module pyscf.df.grad.rhf)": [[54, "pyscf.df.grad.rhf.get_jk", false]], "get_jk() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_jk", false]], "get_jk() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.df.mdf_jk)": [[78, "pyscf.pbc.df.mdf_jk.get_jk", false]], "get_jk() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.ghf)": [[92, "pyscf.pbc.scf.ghf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.kghf)": [[92, "pyscf.pbc.scf.kghf.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.kghf_ksymm)": [[92, "pyscf.pbc.scf.kghf_ksymm.get_jk", false]], "get_jk() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_jk", false]], "get_jk() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_jk", false]], "get_jk() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.get_jk", false]], "get_jk() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_jk", false]], "get_jk() (in module pyscf.scf.jk)": [[99, "pyscf.scf.jk.get_jk", false]], "get_jk() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_jk", false]], "get_jk() (in module pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.get_jk", false]], "get_jk() (pyscf.agf2.dfragf2.dfragf2 method)": [[48, "pyscf.agf2.dfragf2.DFRAGF2.get_jk", false]], "get_jk() (pyscf.agf2.dfuagf2.dfuagf2 method)": [[48, "pyscf.agf2.dfuagf2.DFUAGF2.get_jk", false]], "get_jk() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.get_jk", false]], "get_jk() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_jk", false]], "get_jk() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_jk", false]], "get_jk() (pyscf.df.grad.casscf.gradients method)": [[54, "pyscf.df.grad.casscf.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_jk", false]], "get_jk() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_jk", false]], "get_jk() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_jk", false]], "get_jk() (pyscf.lo.edmiston.edmistonruedenberg method)": [[67, "pyscf.lo.edmiston.EdmistonRuedenberg.get_jk", false]], "get_jk() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_jk", false]], "get_jk() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_jk", false]], "get_jk() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_jk", false]], "get_jk() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_jk", false]], "get_jk() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_jk", false]], "get_jk() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_jk", false]], "get_jk() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_jk", false]], "get_jk() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_jk", false]], "get_jk() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_jk", false]], "get_jk() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_jk", false]], "get_jk() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_jk", false]], "get_jk() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_jk", false]], "get_jk() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_jk", false]], "get_jk() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_jk", false]], "get_jk() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_jk", false]], "get_jk() (pyscf.pbc.scf.rsjk.rangeseparatedjkbuilder method)": [[92, "pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder.get_jk", false]], "get_jk() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_jk", false]], "get_jk() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_jk", false]], "get_jk() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.get_jk", false]], "get_jk() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_jk", false]], "get_jk() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_jk", false]], "get_jk() (pyscf.sgx.sgx.sgx method)": [[100, "pyscf.sgx.sgx.SGX.get_jk", false]], "get_jk() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_jk", false]], "get_jk_coulomb() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_jk_coulomb", false]], "get_jk_e1() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_jk_e1", false]], "get_jk_favorj() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_jk_favorj", false]], "get_jk_favork() (in module pyscf.sgx.sgx_jk)": [[100, "pyscf.sgx.sgx_jk.get_jk_favork", false]], "get_jk_incore() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_jk_incore", false]], "get_jk_incore() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_jk_incore", false]], "get_jvloc_g0() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_jvloc_G0", false]], "get_k() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_k", false]], "get_k() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_k", false]], "get_k() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_k", false]], "get_k() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_k", false]], "get_k() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_k", false]], "get_k() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_k", false]], "get_k() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_k", false]], "get_k() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_k", false]], "get_k() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_k", false]], "get_k() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_k", false]], "get_k() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_k", false]], "get_k() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_k", false]], "get_k_e1() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_k_e1", false]], "get_k_e1_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_k_e1_kpts", false]], "get_k_for_bands() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_k_for_bands", false]], "get_k_ix() (pyscf.pbc.tdscf.krhf_slow.physeri method)": [[95, "pyscf.pbc.tdscf.krhf_slow.PhysERI.get_k_ix", false]], "get_k_kpts() (in module pyscf.pbc.df.aft_jk)": [[78, "pyscf.pbc.df.aft_jk.get_k_kpts", false]], "get_k_kpts() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_k_kpts", false]], "get_k_kpts() (in module pyscf.pbc.df.fft_jk)": [[78, "pyscf.pbc.df.fft_jk.get_k_kpts", false]], "get_k_kpts() (in module pyscf.pbc.df.mdf_jk)": [[78, "pyscf.pbc.df.mdf_jk.get_k_kpts", false]], "get_k_kpts_kshift() (in module pyscf.pbc.df.df_jk)": [[78, "pyscf.pbc.df.df_jk.get_k_kpts_kshift", false]], "get_kconserv() (in module pyscf.pbc.lib.kpts_helper)": [[88, "pyscf.pbc.lib.kpts_helper.get_kconserv", false]], "get_kconserv() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.get_kconserv", false]], "get_kconserv3() (in module pyscf.pbc.lib.kpts_helper)": [[88, "pyscf.pbc.lib.kpts_helper.get_kconserv3", false]], "get_kconserv_ee_r1() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_kconserv_ee_r1", false]], "get_kconserv_ee_r2() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.get_kconserv_ee_r2", false]], "get_kconserv_r() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_kconserv_r", false]], "get_kconserv_ria() (in module pyscf.pbc.lib.kpts_helper)": [[88, "pyscf.pbc.lib.kpts_helper.get_kconserv_ria", false]], "get_kpts() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_kpts", false]], "get_lagrange_callback() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_lagrange_callback", false]], "get_lagrange_callback() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_lagrange_callback", false]], "get_lagrange_precond() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_lagrange_precond", false]], "get_lagrange_precond() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_lagrange_precond", false]], "get_lattice_ls() (in module pyscf.pbc.gto.eval_gto)": [[84, "pyscf.pbc.gto.eval_gto.get_lattice_Ls", false]], "get_lattice_ls() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.get_lattice_Ls", false]], "get_lattice_ls() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_lattice_Ls", false]], "get_ldotjnuc() (pyscf.df.grad.sacasscf.gradients method)": [[54, "pyscf.df.grad.sacasscf.Gradients.get_LdotJnuc", false]], "get_ldotjnuc() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_LdotJnuc", false]], "get_ldotjnuc() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_LdotJnuc", false]], "get_mo_eri() (in module pyscf.ao2mo)": [[49, "pyscf.ao2mo.get_mo_eri", false]], "get_mo_eri() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_mo_eri", false]], "get_mo_eri() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_mo_eri", false]], "get_mo_eri() (pyscf.df.df.df4c method)": [[53, "pyscf.df.df.DF4C.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_mo_eri", false]], "get_mo_eri() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_mo_eri", false]], "get_mo_ovlp() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.get_mo_ovlp", false]], "get_mo_pairs() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_mo_pairs", false]], "get_mo_pairs() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_mo_pairs", false]], "get_mo_pairs_g() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_mo_pairs_G", false]], "get_mo_pairs_g() (in module pyscf.pbc.df.aft_ao2mo)": [[78, "pyscf.pbc.df.aft_ao2mo.get_mo_pairs_G", false]], "get_mo_pairs_g() (in module pyscf.pbc.df.fft_ao2mo)": [[78, "pyscf.pbc.df.fft_ao2mo.get_mo_pairs_G", false]], "get_mo_pairs_g() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_mo_pairs_G", false]], "get_mo_pairs_g() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_mo_pairs_G", false]], "get_mo_pairs_invg() (in module pyscf.pbc.ao2mo.eris)": [[75, "pyscf.pbc.ao2mo.eris.get_mo_pairs_invG", false]], "get_mode() (in module pyscf.eph.eph_fd)": [[58, "pyscf.eph.eph_fd.get_mode", false]], "get_mode() (in module pyscf.eph.rhf)": [[58, "pyscf.eph.rhf.get_mode", false]], "get_mode() (pyscf.eph.rhf.eph method)": [[58, "pyscf.eph.rhf.EPH.get_mode", false]], "get_mode() (pyscf.eph.rks.eph method)": [[58, "pyscf.eph.rks.EPH.get_mode", false]], "get_mode() (pyscf.eph.uhf.eph method)": [[58, "pyscf.eph.uhf.EPH.get_mode", false]], "get_mode() (pyscf.eph.uks.eph method)": [[58, "pyscf.eph.uks.EPH.get_mode", false]], "get_monkhorst_pack_size() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.get_monkhorst_pack_size", false]], "get_naoaux() (pyscf.df.df.df method)": [[53, "pyscf.df.df.DF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_naoaux", false]], "get_naoaux() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_naoaux", false]], "get_ngrids() (pyscf.tools.cubegen.cube method)": [[108, "pyscf.tools.cubegen.Cube.get_ngrids", false]], "get_nimgs() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_nimgs", false]], "get_nimgs() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_nimgs", false]], "get_nlc_vxc() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_nlc_vxc", false]], "get_nlc_vxc_full_response() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_nlc_vxc_full_response", false]], "get_nmo() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_nmo", false]], "get_nmo() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.get_nmo", false]], "get_nmo() (in module pyscf.pbc.mp.kmp2)": [[89, "pyscf.pbc.mp.kmp2.get_nmo", false]], "get_nmo() (in module pyscf.pbc.mp.kump2)": [[89, "pyscf.pbc.mp.kump2.get_nmo", false]], "get_nmo() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_nmo", false]], "get_nmo() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.get_nmo", false]], "get_nmo() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.get_nmo", false]], "get_nmo() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_nmo", false]], "get_nmo() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_nmo", false]], "get_nmo() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.get_nmo", false]], "get_nmo() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.get_nmo", false]], "get_nmo() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_nmo", false]], "get_nmo() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.get_nmo", false]], "get_nmo() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.get_nmo", false]], "get_nmo() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.get_nmo", false]], "get_nmo() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_nmo", false]], "get_nmo() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.get_nmo", false]], "get_nmo() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.get_nmo", false]], "get_nmo() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.get_nmo", false]], "get_nmo() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_nmo", false]], "get_nmo() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_nmo", false]], "get_nmo() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_nmo", false]], "get_nmo() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.get_nmo", false]], "get_nmo() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.get_nmo", false]], "get_nmo() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.get_nmo", false]], "get_nmo() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.get_nmo", false]], "get_nmo() (pyscf.pbc.mp.kump2.kump2 method)": [[89, "pyscf.pbc.mp.kump2.KUMP2.get_nmo", false]], "get_nocc() (in module pyscf.mp.mp2)": [[70, "pyscf.mp.mp2.get_nocc", false]], "get_nocc() (in module pyscf.mp.ump2)": [[70, "pyscf.mp.ump2.get_nocc", false]], "get_nocc() (in module pyscf.pbc.mp.kmp2)": [[89, "pyscf.pbc.mp.kmp2.get_nocc", false]], "get_nocc() (in module pyscf.pbc.mp.kump2)": [[89, "pyscf.pbc.mp.kump2.get_nocc", false]], "get_nocc() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.get_nocc", false]], "get_nocc() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.get_nocc", false]], "get_nocc() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.get_nocc", false]], "get_nocc() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.get_nocc", false]], "get_nocc() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.get_nocc", false]], "get_nocc() (pyscf.gw.gw_ac.gwac method)": [[64, "pyscf.gw.gw_ac.GWAC.get_nocc", false]], "get_nocc() (pyscf.gw.gw_cd.gwcd method)": [[64, "pyscf.gw.gw_cd.GWCD.get_nocc", false]], "get_nocc() (pyscf.gw.gw_exact.gwexact method)": [[64, "pyscf.gw.gw_exact.GWExact.get_nocc", false]], "get_nocc() (pyscf.gw.rpa.directrpa method)": [[64, "pyscf.gw.rpa.DirectRPA.get_nocc", false]], "get_nocc() (pyscf.gw.ugw_ac.ugwac method)": [[64, "pyscf.gw.ugw_ac.UGWAC.get_nocc", false]], "get_nocc() (pyscf.gw.urpa.urpa method)": [[64, "pyscf.gw.urpa.URPA.get_nocc", false]], "get_nocc() (pyscf.mp.mp2.mp2 method)": [[70, "pyscf.mp.mp2.MP2.get_nocc", false]], "get_nocc() (pyscf.mp.ump2.ump2 method)": [[70, "pyscf.mp.ump2.UMP2.get_nocc", false]], "get_nocc() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.get_nocc", false]], "get_nocc() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.get_nocc", false]], "get_nocc() (pyscf.pbc.cc.kccsd_rhf.rccsd method)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.get_nocc", false]], "get_nocc() (pyscf.pbc.cc.kccsd_uhf.kuccsd method)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.get_nocc", false]], "get_nocc() (pyscf.pbc.ci.kcis_rhf.kcis method)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.get_nocc", false]], "get_nocc() (pyscf.pbc.gw.krgw_ac.krgwac method)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.get_nocc", false]], "get_nocc() (pyscf.pbc.gw.krgw_cd.krgwcd method)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.get_nocc", false]], "get_nocc() (pyscf.pbc.gw.kugw_ac.kugwac method)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.get_nocc", false]], "get_nocc() (pyscf.pbc.mp.kmp2.kmp2 method)": [[89, "pyscf.pbc.mp.kmp2.KMP2.get_nocc", false]], "get_nocc() (pyscf.pbc.mp.kump2.kump2 method)": 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"pyscf.pbc.tdscf.krhf.KTDBase.get_nto", false]], "get_nto() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.dhf.tdbase method)": [[107, "pyscf.tdscf.dhf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.ghf.tdbase method)": [[107, "pyscf.tdscf.ghf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.get_nto", false]], "get_nto() (pyscf.tdscf.uhf.tdbase method)": [[107, "pyscf.tdscf.uhf.TDBase.get_nto", false]], "get_nto() (pyscf.x2c.tdscf.tdbase method)": [[109, "pyscf.x2c.tdscf.TDBase.get_nto", false]], "get_nuc() (in module pyscf.pbc.df.aft)": [[78, "pyscf.pbc.df.aft.get_nuc", false]], "get_nuc() (in module pyscf.pbc.df.fft)": [[78, "pyscf.pbc.df.fft.get_nuc", false]], "get_nuc() (in module pyscf.pbc.df.rsdf_builder)": [[78, "pyscf.pbc.df.rsdf_builder.get_nuc", false]], "get_nuc() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_nuc", false]], "get_nuc() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_nuc", false]], "get_nuc() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_nuc", false]], "get_nuc() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_nuc", false]], "get_nuc() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_nuc", false]], "get_nuc() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_nuc", false]], "get_nuc() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_nuc", false]], "get_nuc_g_factor() (in module pyscf.data.nucprop)": [[52, "pyscf.data.nucprop.get_nuc_g_factor", false]], "get_num_vec() (pyscf.lib.diis.diis method)": [[66, "pyscf.lib.diis.DIIS.get_num_vec", false]], "get_num_vec() (pyscf.scf.diis.cdiis method)": [[99, "pyscf.scf.diis.CDIIS.get_num_vec", false]], "get_occ() (in module pyscf.pbc.scf.kghf)": [[92, "pyscf.pbc.scf.kghf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.kghf_ksymm)": [[92, "pyscf.pbc.scf.kghf_ksymm.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.krohf)": [[92, "pyscf.pbc.scf.krohf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.kuhf)": [[92, "pyscf.pbc.scf.kuhf.get_occ", false]], "get_occ() (in module pyscf.pbc.scf.kuhf_ksymm)": [[92, "pyscf.pbc.scf.kuhf_ksymm.get_occ", false]], "get_occ() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.get_occ", false]], "get_occ() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_occ", false]], "get_occ() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_occ", false]], "get_occ() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_occ", false]], "get_occ() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_occ", false]], "get_occ() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_occ", false]], "get_occ() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_occ", false]], "get_occ() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_occ", false]], "get_occ() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_occ", false]], "get_occ() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_occ", false]], "get_occ() (pyscf.scf.atom_hf.atomsphaveragerhf method)": [[99, "pyscf.scf.atom_hf.AtomSphAverageRHF.get_occ", false]], "get_occ() (pyscf.scf.atom_ks.atomsphaveragerks method)": [[99, "pyscf.scf.atom_ks.AtomSphAverageRKS.get_occ", false]], "get_occ() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_occ", false]], "get_occ() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_occ", false]], "get_occ() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_occ", false]], "get_occ() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_occ", false]], "get_occ() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_occ", false]], "get_occ() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_occ", false]], "get_occ() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_occ", false]], "get_occ() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_occ", false]], "get_occ() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_occ", false]], "get_occ() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_occ", false]], "get_occupied() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.get_occupied", false]], "get_orbsym() (in module pyscf.scf.ghf_symm)": [[99, "pyscf.scf.ghf_symm.get_orbsym", false]], "get_orbsym() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.get_orbsym", false]], "get_orbsym() (in module pyscf.scf.uhf_symm)": [[99, "pyscf.scf.uhf_symm.get_orbsym", false]], "get_orbsym() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_orbsym", false]], "get_orbsym() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_orbsym", false]], "get_orbsym() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_orbsym", false]], "get_orbsym() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_orbsym", false]], "get_orbsym() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.ghf_symm.symadaptedghf method)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_orbsym", false]], "get_orbsym() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_orbsym", false]], "get_overlap_cond() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.get_overlap_cond", false]], "get_overlap_cond() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.get_overlap_cond", false]], "get_ovlp() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_ovlp", false]], "get_ovlp() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_ovlp", false]], "get_ovlp() (in module pyscf.hessian.rhf)": [[65, "pyscf.hessian.rhf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.grad.rhf)": [[83, "pyscf.pbc.grad.rhf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_ovlp", false]], "get_ovlp() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_ovlp", false]], "get_ovlp() (in module pyscf.scf.dhf)": [[99, "pyscf.scf.dhf.get_ovlp", false]], "get_ovlp() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_ovlp", false]], "get_ovlp() (pyscf.grad.dhf.gradientsbase method)": [[61, "pyscf.grad.dhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_ovlp", false]], "get_ovlp() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_ovlp", false]], "get_ovlp() (pyscf.pbc.grad.krhf.gradientsbase method)": [[83, "pyscf.pbc.grad.krhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.pbc.grad.rhf.gradientsbase method)": [[83, "pyscf.pbc.grad.rhf.GradientsBase.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.kghf_ksymm.ksymadaptedkghf method)": [[92, "pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_ovlp", false]], "get_ovlp() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_ovlp", false]], "get_ovlp() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_ovlp", false]], "get_ovlp() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_ovlp", false]], "get_ovlp() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_ovlp", false]], "get_ovlp() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_ovlp", false]], "get_ovlp_mask() (pyscf.pbc.df.ft_ao.extendedmole method)": [[78, "pyscf.pbc.df.ft_ao.ExtendedMole.get_ovlp_mask", false]], "get_ovvv_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_ovvv_df", false]], "get_ovvv_df() (in module pyscf.pbc.adc.dfadc)": [[74, "pyscf.pbc.adc.dfadc.get_ovvv_df", false]], "get_ovvv_spin_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_ovvv_spin_df", false]], "get_padding_k_idx() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.get_padding_k_idx", false]], "get_padding_k_idx() (in module pyscf.pbc.cc.eom_kccsd_uhf)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.get_padding_k_idx", false]], "get_padding_k_idx() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.get_padding_k_idx", false]], "get_partition() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.get_partition", false]], "get_partition() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.get_partition", false]], "get_pbc_pvxp() (in module pyscf.pbc.x2c.x2c1e)": [[97, "pyscf.pbc.x2c.x2c1e.get_pbc_pvxp", false]], "get_phase() (in module pyscf.pbc.tools.k2gamma)": [[96, "pyscf.pbc.tools.k2gamma.get_phase", false]], "get_pnucp() (in module pyscf.pbc.x2c.sfx2c1e)": [[97, "pyscf.pbc.x2c.sfx2c1e.get_pnucp", false]], "get_pp() (in module pyscf.pbc.df.aft)": [[78, "pyscf.pbc.df.aft.get_pp", false]], "get_pp() (in module pyscf.pbc.df.fft)": [[78, "pyscf.pbc.df.fft.get_pp", false]], "get_pp() (in module pyscf.pbc.df.rsdf_builder)": [[78, "pyscf.pbc.df.rsdf_builder.get_pp", false]], "get_pp() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_pp", false]], "get_pp() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_pp", false]], "get_pp() (pyscf.pbc.df.aft.aftdf method)": [[78, "pyscf.pbc.df.aft.AFTDF.get_pp", false]], "get_pp() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.get_pp", false]], "get_pp() (pyscf.pbc.df.fft.fftdf method)": [[78, "pyscf.pbc.df.fft.FFTDF.get_pp", false]], "get_pp() (pyscf.pbc.df.mdf.mdf method)": [[78, "pyscf.pbc.df.mdf.MDF.get_pp", false]], "get_pp() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_pp", false]], "get_pp() (pyscf.pbc.dft.multigrid.multigrid_pair.multigridfftdf2 method)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2.get_pp", false]], "get_pp_loc() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_loc", false]], "get_pp_loc_part1() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_loc_part1", false]], "get_pp_loc_part1_gs() (in module pyscf.pbc.dft.multigrid.pp)": [[80, "pyscf.pbc.dft.multigrid.pp.get_pp_loc_part1_gs", false]], "get_pp_loc_part1_rs() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_loc_part1_rs", false]], "get_pp_loc_part2() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_loc_part2", false]], "get_pp_loc_part2() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_loc_part2", false]], "get_pp_loc_part2_gamma() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_loc_part2_gamma", false]], "get_pp_nl() (in module pyscf.pbc.gto.pseudo.pp_int)": [[86, "pyscf.pbc.gto.pseudo.pp_int.get_pp_nl", false]], "get_pp_nl() (in module pyscf.scf.atom_hf_pp)": [[99, "pyscf.scf.atom_hf_pp.get_pp_nl", false]], "get_precond() (pyscf.pbc.tdscf.krhf.tdhf method)": [[95, "pyscf.pbc.tdscf.krhf.TDHF.get_precond", false]], "get_precond() (pyscf.pbc.tdscf.kuhf.tdhf method)": [[95, "pyscf.pbc.tdscf.kuhf.TDHF.get_precond", false]], "get_precond() (pyscf.tdscf.dhf.tdhf method)": [[107, "pyscf.tdscf.dhf.TDHF.get_precond", false]], "get_precond() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.get_precond", false]], "get_precond() (pyscf.tdscf.uhf.tdhf method)": [[107, "pyscf.tdscf.uhf.TDHF.get_precond", false]], "get_projg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_projG", false]], "get_properties() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_properties", false]], "get_properties() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_properties", false]], "get_properties() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_properties", false]], "get_properties() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_properties", false]], "get_properties() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_properties", false]], "get_properties() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_properties", false]], "get_properties() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_properties", false]], "get_properties() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_properties", false]], "get_properties() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_properties", false]], "get_properties() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_properties", false]], "get_properties() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_properties", false]], "get_properties() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_properties", false]], "get_properties() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_properties", false]], "get_properties() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_properties", false]], "get_properties() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_properties", false]], "get_properties() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_properties", false]], "get_q_cond() (pyscf.pbc.df.incore.int3cbuilder method)": [[78, "pyscf.pbc.df.incore.Int3cBuilder.get_q_cond", false]], "get_qij() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_qij", false]], "get_qij() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_qij", false]], "get_qij() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_qij", false]], "get_rho() (in module pyscf.dft.numint)": [[56, "pyscf.dft.numint.get_rho", false]], "get_rho() (in module pyscf.dft.r_numint)": [[56, "pyscf.dft.r_numint.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.krks)": [[79, "pyscf.pbc.dft.krks.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.krks_ksymm)": [[79, "pyscf.pbc.dft.krks_ksymm.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.kuks_ksymm)": [[79, "pyscf.pbc.dft.kuks_ksymm.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.numint)": [[79, "pyscf.pbc.dft.numint.get_rho", false]], "get_rho() (in module pyscf.pbc.dft.rks)": [[79, "pyscf.pbc.dft.rks.get_rho", false]], "get_rho() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_rho", false]], "get_rho() (in module pyscf.pbc.scf.khf)": [[92, "pyscf.pbc.scf.khf.get_rho", false]], "get_rho() (in module pyscf.pbc.scf.khf_ksymm)": [[92, "pyscf.pbc.scf.khf_ksymm.get_rho", false]], "get_rho() (pyscf.dft.numint.numint method)": [[56, "pyscf.dft.numint.NumInt.get_rho", false]], "get_rho() (pyscf.dft.numint2c.numint2c method)": [[56, "pyscf.dft.numint2c.NumInt2C.get_rho", false]], "get_rho() (pyscf.dft.r_numint.rnumint method)": [[56, "pyscf.dft.r_numint.RNumInt.get_rho", false]], "get_rho() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_rho", false]], "get_rho() (pyscf.pbc.dft.multigrid.multigrid.multigridfftdf method)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint.knumint method)": [[79, "pyscf.pbc.dft.numint.KNumInt.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint.numint method)": [[79, "pyscf.pbc.dft.numint.NumInt.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.get_rho", false]], "get_rho() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.get_rho", false]], "get_rho() (pyscf.pbc.dft.rks.kohnshamdft method)": [[79, "pyscf.pbc.dft.rks.KohnShamDFT.get_rho", false]], "get_rho() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.get_rho", false]], "get_rho() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_rho", false]], "get_rho() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_rho", false]], "get_rho() (pyscf.pbc.scf.khf_ksymm.ksymadaptedkscf method)": [[92, "pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF.get_rho", false]], "get_rho() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf method)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_rho", false]], "get_rho() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_rho", false]], "get_rho_response() (in module pyscf.gw.gw_ac)": [[64, "pyscf.gw.gw_ac.get_rho_response", false]], "get_rho_response() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_rho_response", false]], "get_rho_response() (in module pyscf.gw.ugw_ac)": [[64, "pyscf.gw.ugw_ac.get_rho_response", false]], "get_rho_response() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_rho_response", false]], "get_rho_response() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response", false]], "get_rho_response() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_rho_response", false]], "get_rho_response_head() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_rho_response_head", false]], "get_rho_response_head() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_head", false]], "get_rho_response_head() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_rho_response_head", false]], "get_rho_response_head_r() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_head_R", false]], "get_rho_response_r() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_rho_response_R", false]], "get_rho_response_r() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_R", false]], "get_rho_response_wing() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_rho_response_wing", false]], "get_rho_response_wing() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_wing", false]], "get_rho_response_wing() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_rho_response_wing", false]], "get_rho_response_wing_r() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_rho_response_wing_R", false]], "get_rhs() (pyscf.gw.gw_slow.abstractimds method)": [[64, "pyscf.gw.gw_slow.AbstractIMDS.get_rhs", false]], "get_rhs() (pyscf.gw.gw_slow.imds method)": [[64, "pyscf.gw.gw_slow.IMDS.get_rhs", false]], "get_rhs() (pyscf.pbc.gw.kgw_slow_supercell.imds method)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.get_rhs", false]], "get_roothaan_fock() (in module pyscf.pbc.scf.krohf)": [[92, "pyscf.pbc.scf.krohf.get_roothaan_fock", false]], "get_roothaan_fock() (in module pyscf.scf.rohf)": [[99, "pyscf.scf.rohf.get_roothaan_fock", false]], "get_rotation_mat_for_mos() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.get_rotation_mat_for_mos", false]], "get_rotation_mat_for_mos() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.get_rotation_mat_for_mos", false]], "get_scaled_atom_coords() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_scaled_atom_coords", false]], "get_scaled_kpts() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_scaled_kpts", false]], "get_si() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_SI", false]], "get_si() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_SI", false]], "get_sigma_deriv_element() (in module pyscf.gw.gw_exact)": [[64, "pyscf.gw.gw_exact.get_sigma_deriv_element", false]], "get_sigma_diag() (in module pyscf.gw.gw_ac)": [[64, "pyscf.gw.gw_ac.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.gw.ugw_ac)": [[64, "pyscf.gw.ugw_ac.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.pbc.gw.krgw_ac)": [[87, "pyscf.pbc.gw.krgw_ac.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_sigma_diag", false]], "get_sigma_diag() (in module pyscf.pbc.gw.kugw_ac)": [[87, "pyscf.pbc.gw.kugw_ac.get_sigma_diag", false]], "get_sigma_element() (in module pyscf.gw.gw_exact)": [[64, "pyscf.gw.gw_exact.get_sigma_element", false]], "get_sigma_element() (pyscf.gw.gw_slow.abstractimds method)": [[64, "pyscf.gw.gw_slow.AbstractIMDS.get_sigma_element", false]], "get_sigma_element() (pyscf.gw.gw_slow.imds method)": [[64, "pyscf.gw.gw_slow.IMDS.get_sigma_element", false]], "get_sigma_element() (pyscf.pbc.gw.kgw_slow.imds method)": [[87, "pyscf.pbc.gw.kgw_slow.IMDS.get_sigma_element", false]], "get_sigma_element() (pyscf.pbc.gw.kgw_slow_supercell.imds method)": [[87, "pyscf.pbc.gw.kgw_slow_supercell.IMDS.get_sigma_element", false]], "get_sigmai_diag() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_sigmaI_diag", false]], "get_sigmai_diag() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_sigmaI_diag", false]], "get_sigmar_diag() (in module pyscf.gw.gw_cd)": [[64, "pyscf.gw.gw_cd.get_sigmaR_diag", false]], "get_sigmar_diag() (in module pyscf.pbc.gw.krgw_cd)": [[87, "pyscf.pbc.gw.krgw_cd.get_sigmaR_diag", false]], "get_sparse_ov_transform() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.get_sparse_ov_transform", false]], "get_spin_square() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.get_spin_square", false]], "get_subgroup() (in module pyscf.symm.geom)": [[105, "pyscf.symm.geom.get_subgroup", false]], "get_t() (in module pyscf.pbc.scf.hf)": [[92, "pyscf.pbc.scf.hf.get_t", false]], "get_t() (in module pyscf.pbc.scf.scfint)": [[92, "pyscf.pbc.scf.scfint.get_t", false]], "get_t1_diagnostic() (in module pyscf.cc.ccsd)": [[50, "pyscf.cc.ccsd.get_t1_diagnostic", false]], "get_t1_diagnostic() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.get_t1_diagnostic", false]], "get_t3p2_imds() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.get_t3p2_imds", false]], "get_t3p2_imds_slow() (in module pyscf.cc.gintermediates)": [[50, "pyscf.cc.gintermediates.get_t3p2_imds_slow", false]], "get_t3p2_imds_slow() (in module pyscf.cc.rintermediates)": [[50, "pyscf.cc.rintermediates.get_t3p2_imds_slow", false]], "get_t3p2_imds_slow() (in module pyscf.pbc.cc.kintermediates)": [[76, "pyscf.pbc.cc.kintermediates.get_t3p2_imds_slow", false]], "get_t3p2_imds_slow() (in module pyscf.pbc.cc.kintermediates_rhf)": [[76, "pyscf.pbc.cc.kintermediates_rhf.get_t3p2_imds_slow", false]], "get_trans_moments() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_trans_moments", false]], "get_trans_moments() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_trans_moments", false]], "get_trans_moments() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_trans_moments", false]], "get_trans_moments() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.radc_ip_cvs.radcipcvs method)": [[47, "pyscf.adc.radc_ip_cvs.RADCIPCVS.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.uadc_ea.uadcea method)": [[47, "pyscf.adc.uadc_ea.UADCEA.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.get_trans_moments", false]], "get_trans_moments() (pyscf.adc.uadc_ip_cvs.uadcipcvs method)": [[47, "pyscf.adc.uadc_ip_cvs.UADCIPCVS.get_trans_moments", false]], "get_trans_moments() (pyscf.pbc.adc.kadc_rhf_ea.radcea method)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.RADCEA.get_trans_moments", false]], "get_trans_moments() (pyscf.pbc.adc.kadc_rhf_ip.radcip method)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.RADCIP.get_trans_moments", false]], "get_trans_moments_orbital() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.radc_ip_cvs)": [[47, "pyscf.adc.radc_ip_cvs.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.uadc_ea)": [[47, "pyscf.adc.uadc_ea.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.adc.uadc_ip_cvs)": [[47, "pyscf.adc.uadc_ip_cvs.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.pbc.adc.kadc_rhf_ea)": [[74, "pyscf.pbc.adc.kadc_rhf_ea.get_trans_moments_orbital", false]], "get_trans_moments_orbital() (in module pyscf.pbc.adc.kadc_rhf_ip)": [[74, "pyscf.pbc.adc.kadc_rhf_ip.get_trans_moments_orbital", false]], "get_transformation() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method)": [[90, "pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list.get_transformation", false]], "get_umat_from_t1() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.get_umat_from_t1", false]], "get_uniform_grids() (in module pyscf.pbc.gto.cell)": [[84, "pyscf.pbc.gto.cell.get_uniform_grids", false]], "get_uniform_grids() (pyscf.pbc.gto.cell.cell method)": [[84, "pyscf.pbc.gto.cell.Cell.get_uniform_grids", false]], "get_uniquelist() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method)": [[90, "pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list.get_uniqueList", false]], "get_vec() (pyscf.lib.diis.diis method)": [[66, "pyscf.lib.diis.DIIS.get_vec", false]], "get_veff() (in module pyscf.df.grad.rks)": [[54, "pyscf.df.grad.rks.get_veff", false]], "get_veff() (in module pyscf.df.grad.uks)": [[54, "pyscf.df.grad.uks.get_veff", false]], "get_veff() (in module pyscf.dft.dks)": [[56, "pyscf.dft.dks.get_veff", false]], "get_veff() (in module pyscf.dft.gks)": [[56, "pyscf.dft.gks.get_veff", false]], "get_veff() (in module pyscf.dft.rks)": [[56, "pyscf.dft.rks.get_veff", false]], "get_veff() (in module pyscf.dft.roks)": [[56, "pyscf.dft.roks.get_veff", false]], "get_veff() (in module pyscf.dft.uks)": [[56, "pyscf.dft.uks.get_veff", false]], "get_veff() (in module pyscf.grad.dhf)": [[61, "pyscf.grad.dhf.get_veff", false]], "get_veff() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.get_veff", false]], "get_veff() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_veff", false]], "get_veff() (in module pyscf.grad.uhf)": [[61, "pyscf.grad.uhf.get_veff", false]], "get_veff() (in module pyscf.grad.uks)": [[61, "pyscf.grad.uks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.gks)": [[79, "pyscf.pbc.dft.gks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kgks)": [[79, "pyscf.pbc.dft.kgks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.krks)": [[79, "pyscf.pbc.dft.krks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.krks_ksymm)": [[79, "pyscf.pbc.dft.krks_ksymm.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.krkspu)": [[79, "pyscf.pbc.dft.krkspu.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kroks)": [[79, "pyscf.pbc.dft.kroks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kuks)": [[79, "pyscf.pbc.dft.kuks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kuks_ksymm)": [[79, "pyscf.pbc.dft.kuks_ksymm.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.kukspu)": [[79, "pyscf.pbc.dft.kukspu.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.rks)": [[79, "pyscf.pbc.dft.rks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.roks)": [[79, "pyscf.pbc.dft.roks.get_veff", false]], "get_veff() (in module pyscf.pbc.dft.uks)": [[79, "pyscf.pbc.dft.uks.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.krks)": [[83, "pyscf.pbc.grad.krks.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.kuhf)": [[83, "pyscf.pbc.grad.kuhf.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.kuks)": [[83, "pyscf.pbc.grad.kuks.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.rhf)": [[83, "pyscf.pbc.grad.rhf.get_veff", false]], "get_veff() (in module pyscf.pbc.grad.uhf)": [[83, "pyscf.pbc.grad.uhf.get_veff", false]], "get_veff() (in module pyscf.scf.hf)": [[99, "pyscf.scf.hf.get_veff", false]], "get_veff() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.get_veff", false]], "get_veff() (pyscf.df.grad.rhf.gradients method)": [[54, "pyscf.df.grad.rhf.Gradients.get_veff", false]], "get_veff() (pyscf.df.grad.rks.gradients method)": [[54, "pyscf.df.grad.rks.Gradients.get_veff", false]], "get_veff() (pyscf.df.grad.uhf.gradients method)": [[54, "pyscf.df.grad.uhf.Gradients.get_veff", false]], "get_veff() (pyscf.df.grad.uks.gradients method)": [[54, "pyscf.df.grad.uks.Gradients.get_veff", false]], "get_veff() (pyscf.dft.dks.kohnshamdft method)": [[56, "pyscf.dft.dks.KohnShamDFT.get_veff", false]], "get_veff() (pyscf.dft.gks.gks method)": [[56, "pyscf.dft.gks.GKS.get_veff", false]], "get_veff() (pyscf.dft.gks_symm.gks method)": [[56, "pyscf.dft.gks_symm.GKS.get_veff", false]], "get_veff() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.get_veff", false]], "get_veff() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.get_veff", false]], "get_veff() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.get_veff", false]], "get_veff() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.get_veff", false]], "get_veff() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.get_veff", false]], "get_veff() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.get_veff", false]], "get_veff() (pyscf.grad.dhf.gradients method)": [[61, "pyscf.grad.dhf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.rhf.gradients method)": [[61, "pyscf.grad.rhf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.get_veff", false]], "get_veff() (pyscf.grad.rks.gradients method)": [[61, "pyscf.grad.rks.Gradients.get_veff", false]], "get_veff() (pyscf.grad.rohf.gradients method)": [[61, "pyscf.grad.rohf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.roks.gradients method)": [[61, "pyscf.grad.roks.Gradients.get_veff", false]], "get_veff() (pyscf.grad.uhf.gradients method)": [[61, "pyscf.grad.uhf.Gradients.get_veff", false]], "get_veff() (pyscf.grad.uks.gradients method)": [[61, "pyscf.grad.uks.Gradients.get_veff", false]], "get_veff() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.get_veff", false]], "get_veff() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.get_veff", false]], "get_veff() (pyscf.mrpt.nevpt2.nevpt method)": [[71, "pyscf.mrpt.nevpt2.NEVPT.get_veff", false]], "get_veff() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.krks.krks method)": [[79, "pyscf.pbc.dft.krks.KRKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.krks_ksymm.ksymadaptedkrks method)": [[79, "pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.krkspu.krkspu method)": [[79, "pyscf.pbc.dft.krkspu.KRKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.krkspu_ksymm.ksymadaptedkrkspu method)": [[79, "pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.kroks.kroks method)": [[79, "pyscf.pbc.dft.kroks.KROKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kuks.kuks method)": [[79, "pyscf.pbc.dft.kuks.KUKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks method)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.kukspu.kukspu method)": [[79, "pyscf.pbc.dft.kukspu.KUKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.kukspu_ksymm.ksymadaptedkukspu method)": [[79, "pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU.get_veff", false]], "get_veff() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.get_veff", false]], "get_veff() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.get_veff", false]], "get_veff() (pyscf.pbc.grad.krhf.gradients method)": [[83, "pyscf.pbc.grad.krhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.krks.gradients method)": [[83, "pyscf.pbc.grad.krks.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.kuhf.gradients method)": [[83, "pyscf.pbc.grad.kuhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.kuks.gradients method)": [[83, "pyscf.pbc.grad.kuks.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.rhf.gradients method)": [[83, "pyscf.pbc.grad.rhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.grad.uhf.gradients method)": [[83, "pyscf.pbc.grad.uhf.Gradients.get_veff", false]], "get_veff() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.hf.scf method)": [[92, "pyscf.pbc.scf.hf.SCF.get_veff", false]], "get_veff() (pyscf.pbc.scf.kghf.kghf method)": [[92, "pyscf.pbc.scf.kghf.KGHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.get_veff", false]], "get_veff() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.get_veff", false]], "get_veff() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.get_veff", false]], "get_veff() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.get_veff", false]], "get_veff() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.get_veff", false]], "get_veff() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.get_veff", false]], "get_veff() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.get_veff", false]], "get_veff() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.get_veff", false]], "get_veff() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.get_veff", false]], "get_veff() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.get_veff", false]], "get_veff_ip1() (in module pyscf.pbc.dft.multigrid.multigrid_pair)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.get_veff_ip1", false]], "get_veff_ip1() (pyscf.pbc.dft.multigrid.multigrid_pair.multigridfftdf2 method)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2.get_veff_ip1", false]], "get_virtual() (pyscf.agf2.aux_space.auxiliaryspace method)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.get_virtual", false]], "get_vlocg() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.get_vlocG", false]], "get_vmat() (in module pyscf.eph.eph_fd)": [[58, "pyscf.eph.eph_fd.get_vmat", false]], "get_vmat() (in module pyscf.pbc.eph.eph_fd)": [[81, "pyscf.pbc.eph.eph_fd.get_vmat", false]], "get_volume_element() (pyscf.tools.cubegen.cube method)": [[108, "pyscf.tools.cubegen.Cube.get_volume_element", false]], "get_vpploc_part1_ip1() (in module pyscf.pbc.dft.multigrid.pp)": [[80, "pyscf.pbc.dft.multigrid.pp.get_vpploc_part1_ip1", false]], "get_vsap() (in module pyscf.dft.rks)": [[56, "pyscf.dft.rks.get_vsap", false]], "get_vsap() (in module pyscf.dft.uks)": [[56, "pyscf.dft.uks.get_vsap", false]], "get_vsap() (pyscf.dft.rks.rks method)": [[56, "pyscf.dft.rks.RKS.get_vsap", false]], "get_vsap() (pyscf.dft.rks_symm.symadaptedrks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS.get_vsap", false]], "get_vsap() (pyscf.dft.rks_symm.symadaptedroks method)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS.get_vsap", false]], "get_vsap() (pyscf.dft.roks.roks method)": [[56, "pyscf.dft.roks.ROKS.get_vsap", false]], "get_vsap() (pyscf.dft.uks.uks method)": [[56, "pyscf.dft.uks.UKS.get_vsap", false]], "get_vsap() (pyscf.dft.uks_symm.symadapteduks method)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS.get_vsap", false]], "get_vsap() (pyscf.pbc.dft.rks.rks method)": [[79, "pyscf.pbc.dft.rks.RKS.get_vsap", false]], "get_vsap() (pyscf.pbc.dft.roks.roks method)": [[79, "pyscf.pbc.dft.roks.ROKS.get_vsap", false]], "get_vsap() (pyscf.pbc.dft.uks.uks method)": [[79, "pyscf.pbc.dft.uks.UKS.get_vsap", false]], "get_vvvv_antisym_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_vvvv_antisym_df", false]], "get_vvvv_df() (in module pyscf.adc.dfadc)": [[47, "pyscf.adc.dfadc.get_vVvV_df", false], [47, "pyscf.adc.dfadc.get_vvvv_df", false]], "get_vvvv_df() (in module pyscf.pbc.adc.dfadc)": [[74, "pyscf.pbc.adc.dfadc.get_vvvv_df", false]], "get_vxc() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_vxc", false]], "get_vxc() (in module pyscf.grad.uks)": [[61, "pyscf.grad.uks.get_vxc", false]], "get_vxc() (in module pyscf.pbc.grad.krks)": [[83, "pyscf.pbc.grad.krks.get_vxc", false]], "get_vxc() (in module pyscf.pbc.grad.kuks)": [[83, "pyscf.pbc.grad.kuks.get_vxc", false]], "get_vxc() (pyscf.dft.numint.numint method)": [[56, "pyscf.dft.numint.NumInt.get_vxc", false]], "get_vxc() (pyscf.dft.numint2c.numint2c method)": [[56, "pyscf.dft.numint2c.NumInt2C.get_vxc", false]], "get_vxc() (pyscf.dft.r_numint.rnumint method)": [[56, "pyscf.dft.r_numint.RNumInt.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint.knumint method)": [[79, "pyscf.pbc.dft.numint.KNumInt.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint.numint method)": [[79, "pyscf.pbc.dft.numint.NumInt.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.get_vxc", false]], "get_vxc() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.get_vxc", false]], "get_vxc_full_response() (in module pyscf.grad.rks)": [[61, "pyscf.grad.rks.get_vxc_full_response", false]], "get_vxc_full_response() (in module pyscf.grad.uks)": [[61, "pyscf.grad.uks.get_vxc_full_response", false]], "get_wfn_response() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.get_wfn_response", false]], "get_wfn_response() (pyscf.grad.sacasscf.gradients method)": [[61, "pyscf.grad.sacasscf.Gradients.get_wfn_response", false]], "get_wfn_response() (pyscf.nac.sacasscf.nonadiabaticcouplings method)": [[72, "pyscf.nac.sacasscf.NonAdiabaticCouplings.get_wfn_response", false]], "get_wfnsym() (in module pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.get_wfnsym", false]], "get_wfnsym() (in module pyscf.scf.uhf_symm)": [[99, "pyscf.scf.uhf_symm.get_wfnsym", false]], "get_wfnsym() (pyscf.scf.hf_symm.symadaptedrhf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF.get_wfnsym", false]], "get_wfnsym() (pyscf.scf.hf_symm.symadaptedrohf method)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF.get_wfnsym", false]], "get_wfnsym() (pyscf.scf.uhf_symm.symadapteduhf method)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF.get_wfnsym", false]], "get_wmni_diag() (in module pyscf.gw.gw_cd)": [[64, 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"pyscf.cc.eom_rccsd.EOMIP_Ta.make_imds", false]], "make_imds() (pyscf.cc.eom_uccsd.eomea method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.make_imds", false]], "make_imds() (pyscf.cc.eom_uccsd.eomee method)": [[50, "pyscf.cc.eom_uccsd.EOMEE.make_imds", false]], "make_imds() (pyscf.cc.eom_uccsd.eomip method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.make_imds", false]], "make_imds() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_ghf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_ghf.eomea_ta method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA_Ta.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_ghf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_ghf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_ghf.eomip_ta method)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP_Ta.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_rhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_rhf.eomea_ta method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA_Ta.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_rhf.eomee method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_rhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_rhf.eomip_ta method)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP_Ta.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_uhf.eomea method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMEA.make_imds", false]], "make_imds() (pyscf.pbc.cc.eom_kccsd_uhf.eomip method)": [[76, "pyscf.pbc.cc.eom_kccsd_uhf.EOMIP.make_imds", false]], "make_intermediates() (in module pyscf.cc.ccsd_lambda)": [[50, "pyscf.cc.ccsd_lambda.make_intermediates", false]], "make_intermediates() (in module pyscf.cc.ccsd_t_lambda_slow)": [[50, "pyscf.cc.ccsd_t_lambda_slow.make_intermediates", false]], "make_intermediates() (in module pyscf.cc.gccsd_lambda)": [[50, "pyscf.cc.gccsd_lambda.make_intermediates", false]], "make_intermediates() (in module pyscf.cc.gccsd_t_lambda)": [[50, "pyscf.cc.gccsd_t_lambda.make_intermediates", false]], "make_intermediates() (in module pyscf.cc.rccsd_lambda)": [[50, "pyscf.cc.rccsd_lambda.make_intermediates", false]], "make_intermediates() (in module pyscf.cc.uccsd_lambda)": [[50, "pyscf.cc.uccsd_lambda.make_intermediates", false]], "make_intermediates() (in module pyscf.cc.uccsd_t_lambda)": [[50, "pyscf.cc.uccsd_t_lambda.make_intermediates", false]], "make_k27() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.make_k27", false]], "make_k4_ibz() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.make_k4_ibz", false]], "make_k4_ibz() 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"pyscf.solvent.grad.ddcosmo_grad.make_L1", false]], "make_loc() (in module pyscf.gto.moleintor)": [[62, "pyscf.gto.moleintor.make_loc", false]], "make_mask() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.make_mask", false]], "make_mask() (in module pyscf.pbc.dft.gen_grid)": [[79, "pyscf.pbc.dft.gen_grid.make_mask", false]], "make_mask() (pyscf.dft.gen_grid.grids method)": [[56, "pyscf.dft.gen_grid.Grids.make_mask", false]], "make_mask() (pyscf.dft.numint.numint static method)": [[56, "pyscf.dft.numint.NumInt.make_mask", false]], "make_mask() (pyscf.dft.numint2c.numint2c static method)": [[56, "pyscf.dft.numint2c.NumInt2C.make_mask", false]], "make_mask() (pyscf.pbc.dft.gen_grid.beckegrids method)": [[79, "pyscf.pbc.dft.gen_grid.BeckeGrids.make_mask", false]], "make_mask() (pyscf.pbc.dft.gen_grid.uniformgrids method)": [[79, "pyscf.pbc.dft.gen_grid.UniformGrids.make_mask", false]], "make_mask() (pyscf.pbc.dft.numint.knumint method)": [[79, "pyscf.pbc.dft.numint.KNumInt.make_mask", false]], "make_mask() (pyscf.pbc.dft.numint.numint static method)": [[79, "pyscf.pbc.dft.numint.NumInt.make_mask", false]], "make_mask() (pyscf.pbc.dft.numint2c.knumint2c method)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.make_mask", false]], "make_mask() (pyscf.pbc.dft.numint2c.numint2c method)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.make_mask", false]], "make_minao_lo() (in module pyscf.pbc.dft.krkspu)": [[79, "pyscf.pbc.dft.krkspu.make_minao_lo", false]], "make_modchg_basis() (in module pyscf.pbc.df.gdf_builder)": [[78, "pyscf.pbc.df.gdf_builder.make_modchg_basis", false]], "make_modrho_basis() (in module pyscf.pbc.df.df)": [[78, "pyscf.pbc.df.df.make_modrho_basis", false]], "make_natorbs() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.make_natorbs", false]], "make_natorbs() (pyscf.mp.dfump2_native.dfump2 method)": [[70, "pyscf.mp.dfump2_native.DFUMP2.make_natorbs", false]], "make_natural_orbitals() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.make_natural_orbitals", false]], "make_phi() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.make_phi", false]], "make_phi1() (in module pyscf.solvent.grad.ddcosmo_grad)": [[102, "pyscf.solvent.grad.ddcosmo_grad.make_phi1", false]], "make_precond() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_precond", false]], "make_psi_vmat() (in module pyscf.solvent.ddcosmo)": [[101, "pyscf.solvent.ddcosmo.make_psi_vmat", false]], "make_pspace_precond() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_pspace_precond", false]], "make_rdm1() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.make_rdm1", false]], "make_rdm1() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.make_rdm1", false]], "make_rdm1() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.ccsd_rdm)": [[50, "pyscf.cc.ccsd_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.ccsd_rdm_slow)": [[50, "pyscf.cc.ccsd_rdm_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.ccsd_t_rdm_slow)": [[50, "pyscf.cc.ccsd_t_rdm_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.gccsd_rdm)": [[50, "pyscf.cc.gccsd_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.gccsd_t_rdm)": [[50, "pyscf.cc.gccsd_t_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.uccsd_rdm)": [[50, "pyscf.cc.uccsd_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.cc.uccsd_t_rdm)": [[50, "pyscf.cc.uccsd_t_rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.ci.cisd)": [[51, "pyscf.ci.cisd.make_rdm1", false]], "make_rdm1() (in module pyscf.ci.gcisd)": [[51, "pyscf.ci.gcisd.make_rdm1", false]], "make_rdm1() (in module pyscf.ci.ucisd)": [[51, "pyscf.ci.ucisd.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.direct_uhf)": [[59, "pyscf.fci.direct_uhf.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.fci_dhf_slow)": [[59, "pyscf.fci.fci_dhf_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.fci_slow)": [[59, "pyscf.fci.fci_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.make_rdm1", false]], "make_rdm1() (in module pyscf.fci.selected_ci_slow)": [[59, "pyscf.fci.selected_ci_slow.make_rdm1", false]], "make_rdm1() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.make_rdm1", false]], "make_rdm1() (in module pyscf.mp.dfmp2_native)": [[70, "pyscf.mp.dfmp2_native.make_rdm1", false]], "make_rdm1() (in module pyscf.mp.dfump2_native)": [[70, "pyscf.mp.dfump2_native.make_rdm1", false]], "make_rdm1() (in module pyscf.mp.gmp2)": 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"pyscf.scf.uhf.make_rdm1", false]], "make_rdm1() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.make_rdm1", false]], "make_rdm1() (pyscf.adc.radc_ea.radcea method)": [[47, "pyscf.adc.radc_ea.RADCEA.make_rdm1", false]], "make_rdm1() (pyscf.adc.radc_ip.radcip method)": [[47, "pyscf.adc.radc_ip.RADCIP.make_rdm1", false]], "make_rdm1() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.make_rdm1", false]], "make_rdm1() (pyscf.adc.uadc_ip.uadcip method)": [[47, "pyscf.adc.uadc_ip.UADCIP.make_rdm1", false]], "make_rdm1() (pyscf.agf2.aux_space.greensfunction method)": [[48, "pyscf.agf2.aux_space.GreensFunction.make_rdm1", false]], "make_rdm1() (pyscf.agf2.aux_space.selfenergy method)": [[48, "pyscf.agf2.aux_space.SelfEnergy.make_rdm1", false]], "make_rdm1() (pyscf.agf2.ragf2.ragf2 method)": [[48, "pyscf.agf2.ragf2.RAGF2.make_rdm1", false]], "make_rdm1() (pyscf.agf2.uagf2.uagf2 method)": [[48, "pyscf.agf2.uagf2.UAGF2.make_rdm1", false]], "make_rdm1() (pyscf.cc.ccd.ccd method)": [[50, "pyscf.cc.ccd.CCD.make_rdm1", false]], "make_rdm1() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.make_rdm1", false]], "make_rdm1() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.make_rdm1", false]], "make_rdm1() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.make_rdm1", false]], "make_rdm1() (pyscf.cc.momgfccsd.momgfccsd method)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.make_rdm1", false]], "make_rdm1() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.make_rdm1", false]], "make_rdm1() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.make_rdm1", false]], "make_rdm1() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.make_rdm1", false]], "make_rdm1() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.make_rdm1", false]], "make_rdm1() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.make_rdm1", false]], "make_rdm1() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm1", false]], "make_rdm1() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.make_rdm1", false]], "make_rdm1() (pyscf.fci.direct_uhf.fcisolver method)": [[59, "pyscf.fci.direct_uhf.FCISolver.make_rdm1", false]], "make_rdm1() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.make_rdm1", false]], "make_rdm1() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.make_rdm1", false]], "make_rdm1() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.make_rdm1", false]], "make_rdm1() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.make_rdm1", false]], "make_rdm1() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.make_rdm1", false]], "make_rdm1() (pyscf.mcscf.ucasci.ucasbase method)": [[68, 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"pyscf.x2c.x2c.SCF.make_rdm1", false]], "make_rdm12() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.fci_dhf_slow)": [[59, "pyscf.fci.fci_dhf_slow.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.fci_slow)": [[59, "pyscf.fci.fci_slow.make_rdm12", false]], "make_rdm12() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm12", false]], "make_rdm12() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.make_rdm12", false]], "make_rdm12() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.make_rdm12", false]], "make_rdm12() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm12", false]], "make_rdm12() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.make_rdm12", false]], "make_rdm12() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.make_rdm12", false]], "make_rdm12() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.make_rdm12", false]], "make_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.make_rdm12", false]], "make_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.make_rdm12", false]], "make_rdm123() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm123", false]], "make_rdm123() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm123", false]], "make_rdm123s() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm123s", false]], "make_rdm123s() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm123s", false]], "make_rdm12_ms0() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm12_ms0", false]], "make_rdm12_spin1() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm12_spin1", false]], "make_rdm12e() (in module pyscf.fci.direct_ep)": [[59, "pyscf.fci.direct_ep.make_rdm12e", false]], "make_rdm12s() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.make_rdm12s", false]], "make_rdm12s() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.make_rdm12s", false]], "make_rdm12s() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.make_rdm12s", false]], "make_rdm12s() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.make_rdm12s", false]], "make_rdm12s() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.make_rdm12s", false]], "make_rdm12s() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.make_rdm12s", false]], "make_rdm1_eigenvectors() (in module pyscf.adc.radc_ea)": [[47, "pyscf.adc.radc_ea.make_rdm1_eigenvectors", false]], "make_rdm1_eigenvectors() (in module pyscf.adc.radc_ip)": [[47, "pyscf.adc.radc_ip.make_rdm1_eigenvectors", false]], "make_rdm1_eigenvectors() (in module pyscf.adc.uadc_ip)": [[47, "pyscf.adc.uadc_ip.make_rdm1_eigenvectors", false]], "make_rdm1_ms0() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm1_ms0", false]], "make_rdm1_relaxed() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.make_rdm1_relaxed", false]], "make_rdm1_spin1() (in module pyscf.fci.rdm)": [[59, "pyscf.fci.rdm.make_rdm1_spin1", false]], "make_rdm1_unrelaxed() (pyscf.mp.dfmp2_native.dfrmp2 method)": [[70, "pyscf.mp.dfmp2_native.DFRMP2.make_rdm1_unrelaxed", false]], "make_rdm1e() (in module pyscf.fci.direct_ep)": [[59, "pyscf.fci.direct_ep.make_rdm1e", false]], "make_rdm1e() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.grad.rohf)": [[61, "pyscf.grad.rohf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.grad.uhf)": [[61, "pyscf.grad.uhf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.pbc.grad.krhf)": [[83, "pyscf.pbc.grad.krhf.make_rdm1e", false]], "make_rdm1e() (in module pyscf.pbc.grad.kuhf)": [[83, "pyscf.pbc.grad.kuhf.make_rdm1e", false]], "make_rdm1e() (pyscf.df.grad.rohf.gradients method)": [[54, "pyscf.df.grad.rohf.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.df.grad.roks.gradients method)": [[54, "pyscf.df.grad.roks.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.dhf.gradients method)": [[61, "pyscf.grad.dhf.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.rhf.gradients method)": [[61, "pyscf.grad.rhf.Gradients.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.make_rdm1e", false]], "make_rdm1e() (pyscf.grad.rohf.gradients 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"pyscf.scf.uhf.mulliken_spin_pop_meta_lowdin_ao", false]], "multi_grids_tasks() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks", false]], "multi_grids_tasks() (in module pyscf.pbc.dft.multigrid.multigrid_pair)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.multi_grids_tasks", false]], "multi_grids_tasks_for_ke_cut() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks_for_ke_cut", false]], "multi_grids_tasks_for_rcut() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multi_grids_tasks_for_rcut", false]], "multigrid() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multigrid", false]], "multigrid_fftdf() (in module pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.multigrid_fftdf", false]], "multigridfftdf (class in pyscf.pbc.dft.multigrid.multigrid)": [[80, "pyscf.pbc.dft.multigrid.multigrid.MultiGridFFTDF", false]], "multigridfftdf2 (class in pyscf.pbc.dft.multigrid.multigrid_pair)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2", false]], "multiplication_table (pyscf.pbc.symm.group.finitegroup property)": [[93, "pyscf.pbc.symm.group.FiniteGroup.multiplication_table", false]], "multiplicity (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.multiplicity", false]], "multipoles() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.multipoles", false]], "multipoles1() (in module pyscf.solvent.grad.ddcosmo_grad)": [[102, "pyscf.solvent.grad.ddcosmo_grad.multipoles1", false]], "mura_knowles() (in module pyscf.dft.radi)": [[56, "pyscf.dft.radi.mura_knowles", false]], "murray() (in module pyscf.dft.radi)": [[56, "pyscf.dft.radi.murray", false]], "nac_csf() (in module pyscf.nac.sacasscf)": [[72, "pyscf.nac.sacasscf.nac_csf", false]], "nac_csf() (pyscf.nac.sacasscf.nonadiabaticcouplings method)": [[72, "pyscf.nac.sacasscf.NonAdiabaticCouplings.nac_csf", false]], "nac_method() (pyscf.mcscf.addons.stateaveragemcscf method)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.nac_method", false]], "nacs() (pyscf.mcscf.addons.stateaveragemcscf method)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF.NACs", false]], "naive_sasa() (in module pyscf.solvent.smd_experiment)": [[101, "pyscf.solvent.smd_experiment.naive_sasa", false]], "nao (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nao", false]], "nao() (in module pyscf.lo.nao)": [[67, "pyscf.lo.nao.nao", false]], "nao_2c() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_2c", false]], "nao_2c() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_2c", false]], "nao_2c_range() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_2c_range", false]], "nao_2c_range() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_2c_range", false]], "nao_cart() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_cart", false]], "nao_cart() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_cart", false]], "nao_nr() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_nr", false]], "nao_nr() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_nr", false]], "nao_nr_range() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.nao_nr_range", false]], "nao_nr_range() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.nao_nr_range", false]], "natm (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.natm", false]], "natorb (pyscf.mcscf.casci.casbase attribute)": [[68, "pyscf.mcscf.casci.CASBase.natorb", false]], "natorb (pyscf.mcscf.mc1step.casscf attribute)": [[68, "pyscf.mcscf.mc1step.CASSCF.natorb", false]], "natorb (pyscf.mcscf.umc1step.ucasscf attribute)": [[68, "pyscf.mcscf.umc1step.UCASSCF.natorb", false]], "naux (pyscf.agf2.aux_space.auxiliaryspace property)": [[48, "pyscf.agf2.aux_space.AuxiliarySpace.naux", false]], "nbas (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nbas", false]], "ncalls (pyscf.tdscf.common_slow.vindtracker property)": [[107, "pyscf.tdscf.common_slow.VindTracker.ncalls", false]], "ncore (pyscf.mcscf.casci.casbase property)": [[68, "pyscf.mcscf.casci.CASBase.ncore", false]], "ncore (pyscf.mcscf.ucasci.ucasbase property)": [[68, "pyscf.mcscf.ucasci.UCASBase.ncore", false]], "ndarray_pointer_2d() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.ndarray_pointer_2d", false]], "ndim (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.ndim", false]], "ndpointer() (in module pyscf.lib.misc)": [[66, "pyscf.lib.misc.ndpointer", false]], "nea() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.nea", false]], "nea() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.nea", false]], "nee() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.nee", false]], "nee() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.nee", false]], "needs_laplacian() (in module pyscf.dft.libxc)": [[56, "pyscf.dft.libxc.needs_laplacian", false]], "neighbor_list_to_ndarray() (in module pyscf.pbc.gto.neighborlist)": [[84, "pyscf.pbc.gto.neighborlist.neighbor_list_to_ndarray", false]], "neighborlistopt (class in pyscf.pbc.gto.neighborlist)": [[84, "pyscf.pbc.gto.neighborlist.NeighborListOpt", false]], "nelec (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nelec", false]], "nelec (pyscf.pbc.dft.kuks_ksymm.ksymadaptedkuks property)": [[79, "pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS.nelec", false]], "nelec (pyscf.pbc.gto.cell.cell property)": [[84, "pyscf.pbc.gto.cell.Cell.nelec", false]], "nelec (pyscf.pbc.scf.krohf.krohf property)": [[92, "pyscf.pbc.scf.krohf.KROHF.nelec", false]], "nelec (pyscf.pbc.scf.kuhf.kuhf property)": [[92, "pyscf.pbc.scf.kuhf.KUHF.nelec", false]], "nelec (pyscf.pbc.scf.kuhf_ksymm.ksymadaptedkuhf property)": [[92, "pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF.nelec", false]], "nelec (pyscf.pbc.scf.rohf.rohf property)": [[92, "pyscf.pbc.scf.rohf.ROHF.nelec", false]], "nelec (pyscf.pbc.scf.uhf.uhf property)": [[92, "pyscf.pbc.scf.uhf.UHF.nelec", false]], "nelec (pyscf.scf.rohf.rohf property)": [[99, "pyscf.scf.rohf.ROHF.nelec", false]], "nelec (pyscf.scf.uhf.uhf property)": [[99, "pyscf.scf.uhf.UHF.nelec", false]], "nelectron (pyscf.gto.mole.molebase property)": [[62, "pyscf.gto.mole.MoleBase.nelectron", false]], "nelectron_alpha (pyscf.scf.rohf.rohf property)": [[99, "pyscf.scf.rohf.ROHF.nelectron_alpha", false]], "nelectron_alpha (pyscf.scf.uhf.uhf property)": [[99, "pyscf.scf.uhf.UHF.nelectron_alpha", false]], "nested_to_vector() (in module pyscf.pbc.cc.kccsd_rhf)": [[76, "pyscf.pbc.cc.kccsd_rhf.nested_to_vector", false]], "nevpt (class in pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.NEVPT", false]], "new_logger() (in module pyscf.lib.logger)": [[66, "pyscf.lib.logger.new_logger", false]], "newton() (in module pyscf.mcscf)": [[68, "pyscf.mcscf.newton", false]], "newton() (in module pyscf.pbc.scf.newton_ah)": [[92, "pyscf.pbc.scf.newton_ah.newton", false]], "newton() (in module pyscf.scf)": [[99, "pyscf.scf.newton", false]], "newton() (in module pyscf.soscf.newton_ah)": [[104, "pyscf.soscf.newton_ah.newton", false]], "newton() (in module pyscf.x2c.newton_ah)": [[109, "pyscf.x2c.newton_ah.newton", false]], "newton() (pyscf.mcscf.mc1step.casscf method)": [[68, "pyscf.mcscf.mc1step.CASSCF.newton", false]], "newton() (pyscf.mcscf.mc1step_symm.symadaptedcasscf method)": [[68, "pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF.newton", false]], "newton() (pyscf.pbc.scf.khf.kscf method)": [[92, "pyscf.pbc.scf.khf.KSCF.newton", false]], "newton() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.newton", false]], "newton() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.newton", false]], "ngrids (pyscf.pbc.dft.multigrid.multigrid_pair.multigridfftdf2 attribute)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridFFTDF2.ngrids", false]], "nimgs (pyscf.pbc.gto.cell.cell property)": [[84, "pyscf.pbc.gto.cell.Cell.nimgs", false]], "nip() (pyscf.cc.rccsd_slow.rccsd method)": [[50, "pyscf.cc.rccsd_slow.RCCSD.nip", false]], "nip() (pyscf.cc.uccsd_slow.uccsd method)": [[50, "pyscf.cc.uccsd_slow.UCCSD.nip", false]], "nkpts (pyscf.pbc.adc.kadc_rhf.radc property)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.nkpts", false]], "nkpts (pyscf.pbc.cc.eom_kccsd_ghf.eomea property)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEA.nkpts", false]], "nkpts (pyscf.pbc.cc.eom_kccsd_ghf.eomee property)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMEE.nkpts", false]], "nkpts (pyscf.pbc.cc.eom_kccsd_ghf.eomip property)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.EOMIP.nkpts", false]], "nkpts (pyscf.pbc.cc.eom_kccsd_rhf.eomea property)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEA.nkpts", false]], "nkpts (pyscf.pbc.cc.eom_kccsd_rhf.eomee property)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMEE.nkpts", false]], "nkpts (pyscf.pbc.cc.eom_kccsd_rhf.eomip property)": [[76, "pyscf.pbc.cc.eom_kccsd_rhf.EOMIP.nkpts", false]], "nkpts (pyscf.pbc.cc.kccsd.gccsd property)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.nkpts", false]], "nkpts (pyscf.pbc.cc.kccsd_rhf.rccsd property)": [[76, "pyscf.pbc.cc.kccsd_rhf.RCCSD.nkpts", false]], "nkpts (pyscf.pbc.cc.kccsd_uhf.kuccsd property)": [[76, "pyscf.pbc.cc.kccsd_uhf.KUCCSD.nkpts", false]], "nkpts (pyscf.pbc.ci.kcis_rhf.kcis property)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.nkpts", false]], "nkpts (pyscf.pbc.lib.kpts.kpoints property)": [[88, "pyscf.pbc.lib.kpts.KPoints.nkpts", false]], "nkpts_ibz (pyscf.pbc.lib.kpts.kpoints property)": [[88, "pyscf.pbc.lib.kpts.KPoints.nkpts_ibz", false]], "nlc_coeff() (in module pyscf.dft.libxc)": [[56, "pyscf.dft.libxc.nlc_coeff", false]], "nlc_coeff() (in module pyscf.dft.xcfun)": [[56, "pyscf.dft.xcfun.nlc_coeff", false]], "nlc_coeff() (pyscf.dft.numint.libxcmixin method)": [[56, "pyscf.dft.numint.LibXCMixin.nlc_coeff", false]], "nlevels (pyscf.pbc.dft.multigrid.multigrid_pair.gridlevel_info attribute)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.GridLevel_Info.nlevels", false]], "nlevels (pyscf.pbc.dft.multigrid.multigrid_pair.rs_grid attribute)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.RS_Grid.nlevels", false]], "nlevels (pyscf.pbc.dft.multigrid.multigrid_pair.tasklist attribute)": [[80, "pyscf.pbc.dft.multigrid.multigrid_pair.TaskList.nlevels", false]], "nmo (pyscf.agf2.ragf2.ragf2 property)": [[48, "pyscf.agf2.ragf2.RAGF2.nmo", false]], "nmo (pyscf.agf2.uagf2.uagf2 property)": [[48, "pyscf.agf2.uagf2.UAGF2.nmo", false]], "nmo (pyscf.cc.ccsd.ccsdbase property)": [[50, "pyscf.cc.ccsd.CCSDBase.nmo", false]], "nmo (pyscf.cc.momgfccsd.momgfccsd property)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.nmo", false]], "nmo (pyscf.cc.uccsd_slow.uccsd property)": [[50, "pyscf.cc.uccsd_slow.UCCSD.nmo", false]], "nmo (pyscf.ci.cisd.cisd property)": [[51, "pyscf.ci.cisd.CISD.nmo", false]], "nmo (pyscf.gw.gw_ac.gwac property)": [[64, "pyscf.gw.gw_ac.GWAC.nmo", false]], "nmo (pyscf.gw.gw_cd.gwcd property)": [[64, "pyscf.gw.gw_cd.GWCD.nmo", false]], "nmo (pyscf.gw.gw_exact.gwexact property)": [[64, "pyscf.gw.gw_exact.GWExact.nmo", false]], "nmo (pyscf.gw.rpa.directrpa property)": [[64, "pyscf.gw.rpa.DirectRPA.nmo", false]], "nmo (pyscf.gw.ugw_ac.ugwac property)": [[64, "pyscf.gw.ugw_ac.UGWAC.nmo", false]], "nmo (pyscf.mp.mp2.mp2 property)": [[70, "pyscf.mp.mp2.MP2.nmo", false]], "nmo (pyscf.pbc.adc.kadc_rhf.radc property)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.nmo", false]], "nmo (pyscf.pbc.ci.kcis_rhf.kcis property)": [[77, "pyscf.pbc.ci.kcis_rhf.KCIS.nmo", false]], "nmo (pyscf.pbc.gw.krgw_ac.krgwac property)": [[87, "pyscf.pbc.gw.krgw_ac.KRGWAC.nmo", false]], "nmo (pyscf.pbc.gw.krgw_cd.krgwcd property)": [[87, "pyscf.pbc.gw.krgw_cd.KRGWCD.nmo", false]], "nmo (pyscf.pbc.gw.kugw_ac.kugwac property)": [[87, "pyscf.pbc.gw.kugw_ac.KUGWAC.nmo", false]], "nmo (pyscf.tdscf.common_slow.molecularmfmixin property)": [[107, "pyscf.tdscf.common_slow.MolecularMFMixin.nmo", false]], "nmo (pyscf.tdscf.common_slow.periodicmfmixin property)": [[107, "pyscf.tdscf.common_slow.PeriodicMFMixin.nmo", false]], "nmo_full (pyscf.tdscf.common_slow.molecularmfmixin property)": [[107, "pyscf.tdscf.common_slow.MolecularMFMixin.nmo_full", false]], "nmo_full (pyscf.tdscf.common_slow.periodicmfmixin property)": [[107, "pyscf.tdscf.common_slow.PeriodicMFMixin.nmo_full", false]], "nocc (pyscf.agf2.ragf2.ragf2 property)": [[48, "pyscf.agf2.ragf2.RAGF2.nocc", false]], "nocc (pyscf.agf2.uagf2.uagf2 property)": [[48, "pyscf.agf2.uagf2.UAGF2.nocc", false]], "nocc (pyscf.cc.ccsd.ccsdbase property)": [[50, "pyscf.cc.ccsd.CCSDBase.nocc", false]], "nocc (pyscf.cc.momgfccsd.momgfccsd property)": [[50, "pyscf.cc.momgfccsd.MomGFCCSD.nocc", false]], "nocc (pyscf.cc.uccsd_slow.uccsd property)": [[50, 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false]], "pm (in module pyscf.lo.pipek)": [[67, "pyscf.lo.pipek.PM", false]], "pm() (in module pyscf.lo.ibo)": [[67, "pyscf.lo.ibo.PM", false]], "pointgroup (class in pyscf.pbc.symm.group)": [[93, "pyscf.pbc.symm.group.PointGroup", false]], "pointgroupsymmetryerror": [[66, "pyscf.lib.exceptions.PointGroupSymmetryError", false]], "pop() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.pop", false]], "pop_method (pyscf.lo.pipek.pipekmezey attribute)": [[67, "pyscf.lo.pipek.PipekMezey.pop_method", false]], "positive_eig_threshold (pyscf.tdscf.rhf.tdbase attribute)": [[107, "pyscf.tdscf.rhf.TDBase.positive_eig_threshold", false]], "post_kernel() (pyscf.lib.misc.streamobject method)": [[66, "pyscf.lib.misc.StreamObject.post_kernel", false]], "prange() (in module pyscf.agf2.mpi_helper)": [[48, "pyscf.agf2.mpi_helper.prange", false]], "prange() (in module pyscf.ao2mo.nrr_outcore)": [[49, "pyscf.ao2mo.nrr_outcore.prange", false]], "prange() (in module pyscf.ao2mo.outcore)": [[49, 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pyscf.lo.orth)": [[67, "pyscf.lo.orth.project_to_atomic_orbitals", false]], "projg_li() (in module pyscf.pbc.gto.pseudo.pp)": [[86, "pyscf.pbc.gto.pseudo.pp.projG_li", false]], "proxy_choices (pyscf.pbc.tdscf.kproxy_supercell.physeri attribute)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.PhysERI.proxy_choices", false]], "proxy_choices (pyscf.pbc.tdscf.proxy.physeri attribute)": [[95, "pyscf.pbc.tdscf.proxy.PhysERI.proxy_choices", false]], "proxy_choices (pyscf.tdscf.proxy.physeri attribute)": [[107, "pyscf.tdscf.proxy.PhysERI.proxy_choices", false]], "proxy_eri (pyscf.pbc.tdscf.kproxy_supercell.tdproxy attribute)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.TDProxy.proxy_eri", false]], "proxy_eri (pyscf.pbc.tdscf.proxy.tdproxy attribute)": [[95, "pyscf.pbc.tdscf.proxy.TDProxy.proxy_eri", false]], "proxy_eri (pyscf.tdscf.proxy.tdproxy attribute)": [[107, "pyscf.tdscf.proxy.TDProxy.proxy_eri", false]], "proxy_is_double() (pyscf.pbc.tdscf.kproxy_supercell.physeri method)": [[95, 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pyscf.lib.misc)": [[66, "pyscf.lib.misc.SinglePointScanner", false]], "singlet (pyscf.pbc.tdscf.uhf.tda attribute)": [[95, "pyscf.pbc.tdscf.uhf.TDA.singlet", false]], "singlet (pyscf.pbc.tdscf.uhf.tdhf attribute)": [[95, "pyscf.pbc.tdscf.uhf.TDHF.singlet", false]], "singlet (pyscf.tdscf.dhf.tda attribute)": [[107, "pyscf.tdscf.dhf.TDA.singlet", false]], "singlet (pyscf.tdscf.dhf.tdhf attribute)": [[107, "pyscf.tdscf.dhf.TDHF.singlet", false]], "singlet (pyscf.tdscf.ghf.tda attribute)": [[107, "pyscf.tdscf.ghf.TDA.singlet", false]], "singlet (pyscf.tdscf.ghf.tdhf attribute)": [[107, "pyscf.tdscf.ghf.TDHF.singlet", false]], "singlet (pyscf.tdscf.rhf.tdbase attribute)": [[107, "pyscf.tdscf.rhf.TDBase.singlet", false]], "singlet (pyscf.tdscf.uhf.tda attribute)": [[107, "pyscf.tdscf.uhf.TDA.singlet", false]], "singlet (pyscf.tdscf.uhf.tdhf attribute)": [[107, "pyscf.tdscf.uhf.TDHF.singlet", false]], "sir() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Sir", false]], "size 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"solve_df_rdm2() (in module pyscf.df.grad.casdm2_util)": [[54, "pyscf.df.grad.casdm2_util.solve_df_rdm2", false]], "solve_full() (pyscf.pbc.lib.linalg_helper.davidsonzl method)": [[88, "pyscf.pbc.lib.linalg_helper.DavidsonZL.solve_full", false]], "solve_hmat() (in module pyscf.eph.rhf)": [[58, "pyscf.eph.rhf.solve_hmat", false]], "solve_iter() (pyscf.pbc.lib.linalg_helper.davidsonzl method)": [[88, "pyscf.pbc.lib.linalg_helper.DavidsonZL.solve_iter", false]], "solve_lagrange() (pyscf.grad.lagrange.gradients method)": [[61, "pyscf.grad.lagrange.Gradients.solve_lagrange", false]], "solve_lambda() (pyscf.cc.ccd.ccd method)": [[50, "pyscf.cc.ccd.CCD.solve_lambda", false]], "solve_lambda() (pyscf.cc.ccsd.ccsd method)": [[50, "pyscf.cc.ccsd.CCSD.solve_lambda", false]], "solve_lambda() (pyscf.cc.ccsd.ccsdbase method)": [[50, "pyscf.cc.ccsd.CCSDBase.solve_lambda", false]], "solve_lambda() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.solve_lambda", false]], "solve_lambda() 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"pyscf.symm.geom.sort_coords", false]], "sort_mo() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.sort_mo", false]], "sort_mo() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.sort_mo", false]], "sort_mo() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.sort_mo", false]], "sort_mo_by_irrep() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.sort_mo_by_irrep", false]], "sort_mo_by_irrep() (pyscf.mcscf.casci_symm.symadaptedcasci method)": [[68, "pyscf.mcscf.casci_symm.SymAdaptedCASCI.sort_mo_by_irrep", false]], "sort_mo_by_irrep() (pyscf.mcscf.mc1step_symm.symadaptedcasscf method)": [[68, "pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF.sort_mo_by_irrep", false]], "sorting_mo_energy (pyscf.mcscf.casci.casbase attribute)": [[68, "pyscf.mcscf.casci.CASBase.sorting_mo_energy", false]], "sorting_mo_energy (pyscf.mcscf.mc1step.casscf attribute)": [[68, "pyscf.mcscf.mc1step.CASSCF.sorting_mo_energy", false]], "spacegroup (class in pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.SpaceGroup", false]], "sparse_transform() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.sparse_transform", false]], "spatial2spin() (in module pyscf.cc.addons)": [[50, "pyscf.cc.addons.spatial2spin", false]], "spatial2spin() (in module pyscf.pbc.cc.kccsd)": [[76, "pyscf.pbc.cc.kccsd.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_rccsd.eomea static method)": [[50, "pyscf.cc.eom_rccsd.EOMEA.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_rccsd.eomeesinglet static method)": [[50, "pyscf.cc.eom_rccsd.EOMEESinglet.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_rccsd.eomeespinflip static method)": [[50, "pyscf.cc.eom_rccsd.EOMEESpinFlip.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_rccsd.eomeetriplet static method)": [[50, "pyscf.cc.eom_rccsd.EOMEETriplet.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_rccsd.eomip static method)": [[50, "pyscf.cc.eom_rccsd.EOMIP.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomea static method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomeespinflip static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomeespinkeep static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.spatial2spin", false]], "spatial2spin() (pyscf.cc.eom_uccsd.eomip static method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.spatial2spin", false]], "spatial2spin() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.spatial2spin", false]], "spatial2spin() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.spatial2spin", false]], "spatial2spin() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.spatial2spin", false]], "spatial2spin_ea() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_ea", false]], "spatial2spin_ea() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spatial2spin_ea", false]], "spatial2spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spatial2spin_ea_doublet", false]], "spatial2spin_eomsf() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_eomsf", false]], "spatial2spin_eomsf() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spatial2spin_eomsf", false]], "spatial2spin_ip() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_ip", false]], "spatial2spin_ip() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spatial2spin_ip", false]], "spatial2spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spatial2spin_ip_doublet", false]], "spatial2spin_singlet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_singlet", false]], "spatial2spin_triplet() (in module pyscf.cc.eom_rccsd)": [[50, "pyscf.cc.eom_rccsd.spatial2spin_triplet", false]], "spatial2spinorb() (in module pyscf.cc.addons)": [[50, "pyscf.cc.addons.spatial2spinorb", false]], "spgelement (class in pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.SPGElement", false]], "sph2spinor() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph2spinor", false]], "sph2spinor_coeff() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph2spinor_coeff", false]], "sph2spinor_coeff() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.sph2spinor_coeff", false]], "sph2spinor_kappa() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.sph2spinor_kappa", false]], "sph2spinor_l() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.sph2spinor_l", false]], "sph_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.sph_labels", false]], "sph_labels() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.sph_labels", false]], "sph_pure2real() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph_pure2real", false]], "sph_real2pure() (in module pyscf.symm.sph)": [[105, "pyscf.symm.sph.sph_real2pure", false]], "spheric_gto_parity_odd (in module pyscf.symm.param)": [[105, "pyscf.symm.param.SPHERIC_GTO_PARITY_ODD", false]], "spheric_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.spheric_labels", false]], "spheric_labels() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.spheric_labels", false]], "spherical_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.spherical_labels", false]], "sphgenoh() (in module pyscf.dft.lebedevgrid)": [[56, "pyscf.dft.LebedevGrid.SphGenOh", false]], "spin (pyscf.gto.mole.molebase attribute)": [[62, "pyscf.gto.mole.MoleBase.spin", false]], "spin2spatial() (in module pyscf.cc.addons)": [[50, "pyscf.cc.addons.spin2spatial", false]], "spin2spatial() (in module pyscf.pbc.cc.kccsd)": [[76, "pyscf.pbc.cc.kccsd.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomea static method)": [[50, "pyscf.cc.eom_uccsd.EOMEA.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomeespinflip static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinFlip.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomeespinkeep static method)": [[50, "pyscf.cc.eom_uccsd.EOMEESpinKeep.spin2spatial", false]], "spin2spatial() (pyscf.cc.eom_uccsd.eomip static method)": [[50, "pyscf.cc.eom_uccsd.EOMIP.spin2spatial", false]], "spin2spatial() (pyscf.cc.gccsd.gccsd method)": [[50, "pyscf.cc.gccsd.GCCSD.spin2spatial", false]], "spin2spatial() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.spin2spatial", false]], "spin2spatial() (pyscf.pbc.cc.kccsd.gccsd method)": [[76, "pyscf.pbc.cc.kccsd.GCCSD.spin2spatial", false]], "spin2spatial_ea() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spin2spatial_ea", false]], "spin2spatial_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spin2spatial_ea_doublet", false]], "spin2spatial_eomsf() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spin2spatial_eomsf", false]], "spin2spatial_ip() (in module pyscf.cc.eom_uccsd)": [[50, "pyscf.cc.eom_uccsd.spin2spatial_ip", false]], "spin2spatial_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf)": [[76, "pyscf.pbc.cc.eom_kccsd_ghf.spin2spatial_ip_doublet", false]], "spin_samples (pyscf.dft.dks.kohnshamdft property)": [[56, "pyscf.dft.dks.KohnShamDFT.spin_samples", false]], "spin_samples (pyscf.dft.gks.gks property)": [[56, "pyscf.dft.gks.GKS.spin_samples", false]], "spin_samples (pyscf.dft.numint2c.numint2c attribute)": [[56, "pyscf.dft.numint2c.NumInt2C.spin_samples", false]], "spin_samples (pyscf.dft.r_numint.rnumint attribute)": [[56, "pyscf.dft.r_numint.RNumInt.spin_samples", false]], "spin_samples (pyscf.pbc.dft.gks.gks property)": [[79, "pyscf.pbc.dft.gks.GKS.spin_samples", false]], "spin_samples (pyscf.pbc.dft.kgks.kgks property)": [[79, "pyscf.pbc.dft.kgks.KGKS.spin_samples", false]], "spin_samples (pyscf.pbc.dft.numint2c.knumint2c attribute)": [[79, "pyscf.pbc.dft.numint2c.KNumInt2C.spin_samples", false]], "spin_samples (pyscf.pbc.dft.numint2c.numint2c attribute)": [[79, "pyscf.pbc.dft.numint2c.NumInt2C.spin_samples", false]], "spin_square (pyscf.mcscf.addons.stateaveragemixfcisolver attribute)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.spin_square", false]], "spin_square() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.spin_square", false]], "spin_square() (in module pyscf.fci.spin_op)": [[59, "pyscf.fci.spin_op.spin_square", false]], "spin_square() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.spin_square", false]], "spin_square() (in module pyscf.scf.ghf)": [[99, "pyscf.scf.ghf.spin_square", false]], "spin_square() (in module pyscf.scf.uhf)": [[99, "pyscf.scf.uhf.spin_square", false]], "spin_square() (pyscf.cc.uccsd.uccsd method)": [[50, "pyscf.cc.uccsd.UCCSD.spin_square", false]], "spin_square() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.spin_square", false]], "spin_square() (pyscf.fci.direct_uhf.fcisolver method)": [[59, "pyscf.fci.direct_uhf.FCISolver.spin_square", false]], "spin_square() (pyscf.fci.fci_dhf_slow.fcisolver method)": [[59, "pyscf.fci.fci_dhf_slow.FCISolver.spin_square", false]], "spin_square() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.spin_square", false]], "spin_square() (pyscf.mcscf.ucasci.ucasbase method)": [[68, "pyscf.mcscf.ucasci.UCASBase.spin_square", false]], "spin_square() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.hf.rhf method)": [[92, "pyscf.pbc.scf.hf.RHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.spin_square", false]], "spin_square() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.spin_square", false]], "spin_square() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.spin_square", false]], "spin_square() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.spin_square", false]], "spin_square() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.spin_square", false]], "spin_square() (pyscf.scf.uhf.hf1e method)": [[99, "pyscf.scf.uhf.HF1e.spin_square", false]], "spin_square() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.spin_square", false]], "spin_square0() (in module pyscf.fci.spin_op)": [[59, "pyscf.fci.spin_op.spin_square0", false]], "spin_square_general() (in module pyscf.fci.spin_op)": [[59, "pyscf.fci.spin_op.spin_square_general", false]], "spinfreex2c (in module pyscf.x2c.sfx2c1e)": [[109, "pyscf.x2c.sfx2c1e.SpinFreeX2C", false]], "spinfreex2chelper (class in pyscf.pbc.x2c.sfx2c1e)": [[97, "pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper", false]], "spinfreex2chelper (class in pyscf.x2c.sfx2c1e)": [[109, "pyscf.x2c.sfx2c1e.SpinFreeX2CHelper", false]], "spinor_labels() (in module pyscf.gto.mole)": [[62, "pyscf.gto.mole.spinor_labels", false]], "spinor_labels() (pyscf.gto.mole.molebase method)": [[62, "pyscf.gto.mole.MoleBase.spinor_labels", false]], "spinorbitalx2c1ehelper (class in pyscf.pbc.x2c.x2c1e)": [[97, "pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper", false]], "spinorbitalx2chelper (class in pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.SpinOrbitalX2CHelper", false]], "spinorx2chelper (class in pyscf.x2c.x2c)": [[109, "pyscf.x2c.x2c.SpinorX2CHelper", false]], "spinpenaltyfcisolver (class in pyscf.fci.addons)": [[59, "pyscf.fci.addons.SpinPenaltyFCISolver", false]], "split_reshape() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.split_reshape", false]], "split_transform() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.split_transform", false]], "square_mat_in_trilu_indices() (in module pyscf.lib.misc)": [[66, "pyscf.lib.misc.square_mat_in_trilu_indices", false]], "squeeze() (pyscf.tdscf.common_slow.molecularmfmixin method)": [[107, "pyscf.tdscf.common_slow.MolecularMFMixin.squeeze", false]], "sr() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Sr", false]], "sr_loop() (pyscf.pbc.df.df.gdf method)": [[78, "pyscf.pbc.df.df.GDF.sr_loop", false]], "srs() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Srs", false]], "srsi() (in module pyscf.mrpt.nevpt2)": [[71, "pyscf.mrpt.nevpt2.Srsi", false]], "ssss_approx (pyscf.scf.dhf.dhf attribute)": [[99, "pyscf.scf.dhf.DHF.ssss_approx", false]], "stability() (pyscf.pbc.dft.gks.gks method)": [[79, "pyscf.pbc.dft.gks.GKS.stability", false]], "stability() (pyscf.pbc.dft.kgks.kgks method)": [[79, "pyscf.pbc.dft.kgks.KGKS.stability", false]], "stability() (pyscf.pbc.scf.ghf.ghf method)": [[92, "pyscf.pbc.scf.ghf.GHF.stability", false]], "stability() (pyscf.pbc.scf.hf.rhf method)": [[92, "pyscf.pbc.scf.hf.RHF.stability", false]], "stability() (pyscf.pbc.scf.khf.krhf method)": [[92, "pyscf.pbc.scf.khf.KRHF.stability", false]], "stability() (pyscf.pbc.scf.krohf.krohf method)": [[92, "pyscf.pbc.scf.krohf.KROHF.stability", false]], "stability() (pyscf.pbc.scf.kuhf.kuhf method)": [[92, "pyscf.pbc.scf.kuhf.KUHF.stability", false]], "stability() (pyscf.pbc.scf.rohf.rohf method)": [[92, "pyscf.pbc.scf.rohf.ROHF.stability", false]], "stability() (pyscf.pbc.scf.uhf.uhf method)": [[92, "pyscf.pbc.scf.uhf.UHF.stability", false]], "stability() (pyscf.scf.dhf.dhf method)": [[99, "pyscf.scf.dhf.DHF.stability", false]], "stability() (pyscf.scf.ghf.ghf method)": [[99, "pyscf.scf.ghf.GHF.stability", false]], "stability() (pyscf.scf.hf.rhf method)": [[99, "pyscf.scf.hf.RHF.stability", false]], "stability() (pyscf.scf.hf.scf method)": [[99, "pyscf.scf.hf.SCF.stability", false]], "stability() (pyscf.scf.rohf.rohf method)": [[99, "pyscf.scf.rohf.ROHF.stability", false]], "stability() (pyscf.scf.uhf.uhf method)": [[99, "pyscf.scf.uhf.UHF.stability", false]], "stability() (pyscf.x2c.x2c.scf method)": [[109, "pyscf.x2c.x2c.SCF.stability", false]], "stability_jacobi() (pyscf.lo.pipek.pipekmezey method)": [[67, "pyscf.lo.pipek.PipekMezey.stability_jacobi", false]], "start_tol (pyscf.fci.selected_ci.selectedci attribute)": [[59, "pyscf.fci.selected_ci.SelectedCI.start_tol", false]], "state_average() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average", false]], "state_average() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.state_average", false]], "state_average_() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average_", false]], "state_average_() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.state_average_", false]], "state_average_mix() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average_mix", false]], "state_average_mix_() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_average_mix_", false]], "state_specific() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_specific", false]], "state_specific_() (in module pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.state_specific_", false]], "state_specific_() (pyscf.mcscf.casci.casbase method)": [[68, "pyscf.mcscf.casci.CASBase.state_specific_", false]], "stateaveragefcisolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver", false]], "stateaveragemcscf (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMCSCF", false]], "stateaveragemcscfsolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMCSCFSolver", false]], "stateaveragemixfcisolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver", false]], "stateaveragemixfcisolver_solver_args (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver_solver_args", false]], "stateaveragemixfcisolver_state_args (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver_state_args", false]], "states_make_rdm1() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm1", false]], "states_make_rdm1() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm1", false]], "states_make_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm12", false]], "states_make_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm12", false]], "states_make_rdm12s() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm12s", false]], "states_make_rdm12s() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm12s", false]], "states_make_rdm1s() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_make_rdm1s", false]], "states_make_rdm1s() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_make_rdm1s", false]], "states_trans_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.states_trans_rdm12", false]], "states_trans_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.states_trans_rdm12", false]], "statespecificfcisolver (class in pyscf.mcscf.addons)": [[68, "pyscf.mcscf.addons.StateSpecificFCISolver", false]], "std_symb() (in module pyscf.symm.addons)": [[105, "pyscf.symm.addons.std_symb", false]], "stdout (pyscf.lib.misc.streamobject attribute)": [[66, "pyscf.lib.misc.StreamObject.stdout", false]], "stdout() (in module pyscf.lib.logger)": [[66, "pyscf.lib.logger.stdout", false]], "str2addr() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.str2addr", false]], "stratmann() (in module pyscf.dft.gen_grid)": [[56, "pyscf.dft.gen_grid.stratmann", false]], "streamobject (class in pyscf.lib.misc)": [[66, "pyscf.lib.misc.StreamObject", false]], "strip_basis() (pyscf.pbc.df.ft_ao.extendedmole method)": [[78, "pyscf.pbc.df.ft_ao.ExtendedMole.strip_basis", false]], "strs2addr() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.strs2addr", false]], "sub_addrs() (in module pyscf.fci.cistring)": [[59, "pyscf.fci.cistring.sub_addrs", false]], "subarray_ndim (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.subarray_ndim", false]], "subarray_order (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.subarray_order", false]], "subarray_shape (pyscf.pbc.lib.ktensor.ksymmarray property)": [[88, "pyscf.pbc.lib.ktensor.KsymmArray.subarray_shape", false]], "subgroup() (in module pyscf.symm.geom)": [[105, "pyscf.symm.geom.subgroup", false]], "super_cell() (in module pyscf.pbc.tools.pbc)": [[96, "pyscf.pbc.tools.pbc.super_cell", false]], "supercell_response() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.supercell_response", false]], "supercell_response_ov() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.supercell_response_ov", false]], "supercell_space_required() (in module pyscf.pbc.tdscf.kproxy_supercell)": [[95, "pyscf.pbc.tdscf.kproxy_supercell.supercell_space_required", false]], "svd_cut() (in module pyscf.pbc.lib.linalg_helper)": [[88, "pyscf.pbc.lib.linalg_helper.svd_cut", false]], "switch_h() (in module pyscf.solvent.pcm)": [[101, "pyscf.solvent.pcm.switch_h", false]], "swtich_function() (in module pyscf.solvent.smd_experiment)": [[101, "pyscf.solvent.smd_experiment.swtich_function", false]], "sym_allowed_indices() (in module pyscf.fci.direct_spin1_cyl_sym)": [[59, "pyscf.fci.direct_spin1_cyl_sym.sym_allowed_indices", false]], "sym_allowed_indices() (in module pyscf.fci.direct_spin1_symm)": [[59, "pyscf.fci.direct_spin1_symm.sym_allowed_indices", false]], "symadaptedcasci (class in pyscf.mcscf.casci_symm)": [[68, "pyscf.mcscf.casci_symm.SymAdaptedCASCI", false]], "symadaptedcasscf (class in pyscf.mcscf.mc1step_symm)": [[68, "pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF", false]], "symadaptedghf (class in pyscf.scf.ghf_symm)": [[99, "pyscf.scf.ghf_symm.SymAdaptedGHF", false]], "symadaptedrhf (class in pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.SymAdaptedRHF", false]], "symadaptedrks (class in pyscf.dft.rks_symm)": [[56, "pyscf.dft.rks_symm.SymAdaptedRKS", false]], "symadaptedrohf (class in pyscf.scf.hf_symm)": [[99, "pyscf.scf.hf_symm.SymAdaptedROHF", false]], "symadaptedroks (class in pyscf.dft.rks_symm)": [[56, "pyscf.dft.rks_symm.SymAdaptedROKS", false]], "symadapteduhf (class in pyscf.scf.uhf_symm)": [[99, "pyscf.scf.uhf_symm.SymAdaptedUHF", false]], "symadapteduks (class in pyscf.dft.uks_symm)": [[56, "pyscf.dft.uks_symm.SymAdaptedUKS", false]], "symm_adapted_basis() (in module pyscf.pbc.symm.basis)": [[93, "pyscf.pbc.symm.basis.symm_adapted_basis", false]], "symm_adapted_basis() (in module pyscf.symm.basis)": [[105, "pyscf.symm.basis.symm_adapted_basis", false]], "symm_identical_atoms() (in module pyscf.symm.geom)": [[105, "pyscf.symm.geom.symm_identical_atoms", false]], "symm_initguess() (in module pyscf.fci.addons)": [[59, "pyscf.fci.addons.symm_initguess", false]], "symm_ops() (in module pyscf.symm.geom)": [[105, "pyscf.symm.geom.symm_ops", false]], "symmetric_for() (pyscf.symm.geom.symmsys method)": [[105, "pyscf.symm.geom.SymmSys.symmetric_for", false]], "symmetries (pyscf.pbc.tdscf.krhf_slow.physeri4 attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow.PhysERI4.symmetries", false]], "symmetries (pyscf.pbc.tdscf.krhf_slow.physeri8 attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow.PhysERI8.symmetries", false]], "symmetries (pyscf.pbc.tdscf.krhf_slow_gamma.physeri4 attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI4.symmetries", false]], "symmetries (pyscf.pbc.tdscf.krhf_slow_gamma.physeri8 attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI8.symmetries", false]], "symmetries (pyscf.pbc.tdscf.krhf_slow_supercell.physeri4 attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI4.symmetries", false]], "symmetries (pyscf.pbc.tdscf.krhf_slow_supercell.physeri8 attribute)": [[95, "pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI8.symmetries", false]], "symmetries (pyscf.tdscf.common_slow.tderimatrixblocks attribute)": [[107, "pyscf.tdscf.common_slow.TDERIMatrixBlocks.symmetries", false]], "symmetries (pyscf.tdscf.rhf_slow.physeri4 attribute)": [[107, "pyscf.tdscf.rhf_slow.PhysERI4.symmetries", false]], "symmetries (pyscf.tdscf.rhf_slow.physeri8 attribute)": [[107, "pyscf.tdscf.rhf_slow.PhysERI8.symmetries", false]], "symmetrize() (in module pyscf.geomopt.addons)": [[32, "pyscf.geomopt.addons.symmetrize", false], [60, "pyscf.geomopt.addons.symmetrize", false]], "symmetrize() (in module pyscf.grad.rhf)": [[61, "pyscf.grad.rhf.symmetrize", false]], "symmetrize() (in module pyscf.mcscf.dmet_cas)": [[68, "pyscf.mcscf.dmet_cas.symmetrize", false]], "symmetrize() (pyscf.grad.rhf.gradientsbase method)": [[61, "pyscf.grad.rhf.GradientsBase.symmetrize", false]], "symmetrize_density() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.symmetrize_density", false]], "symmetrize_density() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.symmetrize_density", false]], "symmetrize_matrix() (in module pyscf.symm.basis)": [[105, "pyscf.symm.basis.symmetrize_matrix", 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"trans_rdm1() (pyscf.ci.cisd.cisd method)": [[51, "pyscf.ci.cisd.CISD.trans_rdm1", false]], "trans_rdm1() (pyscf.ci.gcisd.gcisd method)": [[51, "pyscf.ci.gcisd.GCISD.trans_rdm1", false]], "trans_rdm1() (pyscf.ci.ucisd.ucisd method)": [[51, "pyscf.ci.ucisd.UCISD.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.direct_uhf.fcisolver method)": [[59, "pyscf.fci.direct_uhf.FCISolver.trans_rdm1", false]], "trans_rdm1() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.trans_rdm1", false]], "trans_rdm12() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.trans_rdm12", false]], "trans_rdm12() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.trans_rdm12", false]], "trans_rdm12() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.trans_rdm12", false]], "trans_rdm12() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.trans_rdm12", false]], "trans_rdm12() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.trans_rdm12", false]], "trans_rdm12() (pyscf.mcscf.addons.stateaveragefcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageFCISolver.trans_rdm12", false]], "trans_rdm12() (pyscf.mcscf.addons.stateaveragemixfcisolver method)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.trans_rdm12", false]], "trans_rdm12s() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.trans_rdm12s", false]], "trans_rdm12s() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.trans_rdm12s", false]], "trans_rdm12s() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.trans_rdm12s", false]], "trans_rdm1s() (in module pyscf.fci.direct_spin0)": [[59, "pyscf.fci.direct_spin0.trans_rdm1s", false]], "trans_rdm1s() (in module pyscf.fci.direct_spin1)": [[59, "pyscf.fci.direct_spin1.trans_rdm1s", false]], "trans_rdm1s() (in module pyscf.fci.selected_ci)": [[59, "pyscf.fci.selected_ci.trans_rdm1s", false]], "trans_rdm1s() (pyscf.fci.direct_spin0.fcisolver method)": [[59, "pyscf.fci.direct_spin0.FCISolver.trans_rdm1s", false]], "trans_rdm1s() (pyscf.fci.direct_spin1.fcibase method)": [[59, "pyscf.fci.direct_spin1.FCIBase.trans_rdm1s", false]], "trans_rdm1s() (pyscf.fci.direct_spin1_cyl_sym.fcisolver method)": [[59, "pyscf.fci.direct_spin1_cyl_sym.FCISolver.trans_rdm1s", false]], "trans_rdm1s() (pyscf.fci.selected_ci.selectedci method)": [[59, "pyscf.fci.selected_ci.SelectedCI.trans_rdm1s", false]], "transform() (pyscf.pbc.symm.space_group.spgelement method)": [[93, "pyscf.pbc.symm.space_group.SPGElement.transform", false]], "transform_1e_operator() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_1e_operator", false]], "transform_1e_operator() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.transform_1e_operator", false]], "transform_1e_operator() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_1e_operator", false]], "transform_2d() (in module pyscf.pbc.lib.ktensor)": [[88, "pyscf.pbc.lib.ktensor.transform_2d", false]], "transform_4d() (in module pyscf.pbc.lib.ktensor)": [[88, "pyscf.pbc.lib.ktensor.transform_4d", false]], "transform_ci() (in module pyscf.fci.addons)": [[59, "pyscf.fci.addons.transform_ci", false]], "transform_ci_for_orbital_rotation (pyscf.mcscf.addons.stateaveragemixfcisolver attribute)": [[68, "pyscf.mcscf.addons.StateAverageMixFCISolver.transform_ci_for_orbital_rotation", false]], "transform_ci_for_orbital_rotation() (in module pyscf.fci.addons)": [[59, "pyscf.fci.addons.transform_ci_for_orbital_rotation", false]], "transform_ci_for_orbital_rotation() (pyscf.fci.direct_spin1.fcisolver method)": [[59, "pyscf.fci.direct_spin1.FCISolver.transform_ci_for_orbital_rotation", false]], "transform_dm() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_dm", false]], "transform_dm() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.transform_dm", false]], "transform_dm() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_dm", false]], "transform_fock() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_fock", false]], "transform_fock() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_fock", false]], "transform_fxc() (in module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_fxc", false]], "transform_integrals() (pyscf.adc.radc.radc method)": [[47, "pyscf.adc.radc.RADC.transform_integrals", false]], "transform_integrals() (pyscf.adc.uadc.uadc method)": [[47, "pyscf.adc.uadc.UADC.transform_integrals", false]], "transform_integrals() (pyscf.pbc.adc.kadc_rhf.radc method)": [[74, "pyscf.pbc.adc.kadc_rhf.RADC.transform_integrals", false]], "transform_integrals_df() (in module pyscf.adc.radc_ao2mo)": [[47, "pyscf.adc.radc_ao2mo.transform_integrals_df", false]], "transform_integrals_df() (in module pyscf.adc.uadc_ao2mo)": [[47, "pyscf.adc.uadc_ao2mo.transform_integrals_df", false]], "transform_integrals_df() (in module pyscf.pbc.adc.kadc_ao2mo)": [[74, "pyscf.pbc.adc.kadc_ao2mo.transform_integrals_df", false]], "transform_integrals_incore() (in module pyscf.adc.radc_ao2mo)": [[47, "pyscf.adc.radc_ao2mo.transform_integrals_incore", false]], "transform_integrals_incore() (in module pyscf.adc.uadc_ao2mo)": [[47, "pyscf.adc.uadc_ao2mo.transform_integrals_incore", false]], "transform_integrals_incore() (in module 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module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_lxc", false]], "transform_mo_coeff() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_coeff", false]], "transform_mo_coeff() (in module pyscf.pbc.symm.symmetry)": [[93, "pyscf.pbc.symm.symmetry.transform_mo_coeff", false]], "transform_mo_coeff() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_mo_coeff", false]], "transform_mo_coeff_k() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_coeff_k", false]], "transform_mo_energy() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_energy", false]], "transform_mo_energy() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_mo_energy", false]], "transform_mo_occ() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_mo_occ", false]], "transform_mo_occ() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_mo_occ", false]], "transform_rot() (in module pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.transform_rot", false]], "transform_single_mo_coeff() (in module pyscf.pbc.lib.kpts)": [[88, "pyscf.pbc.lib.kpts.transform_single_mo_coeff", false]], "transform_single_mo_coeff() (pyscf.pbc.lib.kpts.kpoints method)": [[88, "pyscf.pbc.lib.kpts.KPoints.transform_single_mo_coeff", false]], "transform_symm() (pyscf.pbc.lib.kpts_helper.kptshelper method)": [[88, "pyscf.pbc.lib.kpts_helper.KptsHelper.transform_symm", false]], "transform_t1_to_bo() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.transform_t1_to_bo", false]], "transform_t2_to_bo() (in module pyscf.cc.bccd)": [[50, "pyscf.cc.bccd.transform_t2_to_bo", false]], "transform_trans() (in module pyscf.pbc.symm.space_group)": [[93, "pyscf.pbc.symm.space_group.transform_trans", false]], "transform_vxc() (in module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_vxc", false]], "transform_xc() (in module pyscf.dft.xc_deriv)": [[56, "pyscf.dft.xc_deriv.transform_xc", false]], "transition_dipole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_dipole", false]], "transition_dipole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_dipole", false]], "transition_dipole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_dipole", false]], "transition_magnetic_dipole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_magnetic_dipole", false]], "transition_magnetic_dipole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_magnetic_dipole", false]], "transition_magnetic_dipole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_magnetic_dipole", false]], "transition_magnetic_quadrupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_magnetic_quadrupole", false]], "transition_magnetic_quadrupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_magnetic_quadrupole", false]], "transition_magnetic_quadrupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_magnetic_quadrupole", false]], "transition_octupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_octupole", false]], "transition_octupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_octupole", false]], "transition_octupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_octupole", false]], "transition_quadrupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_quadrupole", false]], "transition_quadrupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_quadrupole", false]], "transition_quadrupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_quadrupole", false]], "transition_velocity_dipole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_velocity_dipole", false]], "transition_velocity_dipole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_velocity_dipole", false]], "transition_velocity_dipole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_velocity_dipole", false]], "transition_velocity_octupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_velocity_octupole", false]], "transition_velocity_octupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_velocity_octupole", false]], "transition_velocity_octupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_velocity_octupole", false]], "transition_velocity_quadrupole() (in module pyscf.tdscf.rhf)": [[107, "pyscf.tdscf.rhf.transition_velocity_quadrupole", false]], "transition_velocity_quadrupole() (pyscf.pbc.tdscf.rhf.tdbase method)": [[95, "pyscf.pbc.tdscf.rhf.TDBase.transition_velocity_quadrupole", false]], "transition_velocity_quadrupole() (pyscf.tdscf.rhf.tdbase method)": [[107, "pyscf.tdscf.rhf.TDBase.transition_velocity_quadrupole", false]], "translation_map() (in module pyscf.pbc.tools.k2gamma)": [[96, "pyscf.pbc.tools.k2gamma.translation_map", false]], "translation_vectors_for_kmesh() (in module pyscf.pbc.tools.k2gamma)": [[96, "pyscf.pbc.tools.k2gamma.translation_vectors_for_kmesh", false]], "transpose() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.transpose", false]], "transpose_sum() (in module pyscf.lib.numpy_helper)": [[66, "pyscf.lib.numpy_helper.transpose_sum", false]], "transpose_t2() (in module pyscf.pbc.cc.kccsd_t_rhf)": [[76, "pyscf.pbc.cc.kccsd_t_rhf.transpose_t2", false]], "treutler() (in module pyscf.dft.radi)": [[56, "pyscf.dft.radi.treutler", false]], "treutler_ahlrichs() (in module pyscf.dft.radi)": [[56, "pyscf.dft.radi.treutler_ahlrichs", false]], 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--git a/docs/user/gpu.html b/docs/user/gpu.html index af12ca3a1..92a96be3d 100644 --- a/docs/user/gpu.html +++ b/docs/user/gpu.html @@ -474,9 +474,18 @@

Installation

Usage of GPU4PySCF#

-

GPU4PySCF APIs are designed to be compatible with PySCF. When supported, high-level functions and objects are named the same as PySCF. But, GPU4PySCF classes do not directly inherit from PySCF class. -PySCF objects and GPU4PySCF objects can be converted into each other by to_gpu() and to_cpu(). In the conversion, the numpy arrays will be converted into cupy array. And the functions will be omitted if they are not supported with GPU acceleration.

-

One can use the two modes to accelerate the calculations: directly use GPU4PySCF object:

+

The GPU4PySCF APIs are designed to maintain compatibility with PySCF. The +classes and methods in GPU4PySCF are named identically to those in PySCF, +ensuring a familiar interface for users. However, GPU4PySCF classes do not +directly inherit from PySCF classes.

+

PySCF objects and GPU4PySCF objects can be converted to each other using the to_gpu and to_cpu methods. +The conversion process can automatically, recursively translate all attributes between GPU and CPU instances. +For example, numpy arrays on the CPU are converted into CuPy arrays on the GPU, and vice versa. +If certain attributes are exclusive to either the CPU or GPU, these attributes will be appropriately handled. +They are omitted or specifically converted, depending on the target platform.

+

There are two approaches to execute the computation on GPU.

+
    +

  1. Directly import GPU4PySCF classes and methods:

    import pyscf
 from gpu4pyscf.dft import rks
 
@@ -499,7 +508,8 @@ 
    Usage of GPU4PySCFh_dft = h.kernel()   # compute analytical Hessian
    -

    Alternatively, one can convert PySCF object to the corresponding GPU4PySCF object with to_gpu() since PySCF 2.5.0

    +
    2. +

  2. Convert PySCF object to the corresponding GPU4PySCF object with to_gpu():

    import pyscf
 from pyscf.dft import rks
 
@@ -514,8 +524,42 @@ 
    Usage of GPU4PySCFe_dft = mf.kernel()  # compute total energy
    -

    When the GPU task is done, the GPU4PySCF object can be converted into the corresponding PySCF object via mf.to_cpu(). -Then, more sophisticated methods in PySCF can apply. One can also convert the individual CuPy array to numpy array with `Cupy APIs`_.

    +
    3. +
+

When the GPU task is done, the GPU4PySCF object can be converted into the corresponding PySCF object via mf.to_cpu().

+

In GPU4PySCF, wavefunctions, density matrices, and other array data are stored in CuPy arrays. +To transfer these data to NumPy arrays on the CPU, the .get() method of the CuPy array can be invoked. +For more detailed information on handling CuPy array conversions, please refer to the CuPy APIs documentation.

+ +
+

GPU4PySCF and PySCF Hybrid Programming#

+

GPU4PySCF allows for seamless integration with existing PySCF programs, enabling +a hybrid approach that leverages both CPU and GPU resources in the program. This +integration is facilitated through the use of to_gpu() and to_cpu() +functions, which convert PySCF instances between CPU and GPU.

+

For instance, we can perform DFT calculations on GPU to obtain a set of DFT +orbitals followed by orbital localization using the Boys method on the CPU:

+
import pyscf
+from pyscf import lo
+mol = pyscf.M(atom = '''
+O       0.0000000000    -0.0000000000     0.1174000000
+H      -0.7570000000    -0.0000000000    -0.4696000000
+H       0.7570000000     0.0000000000    -0.4696000000
+''', basis='def2-tzvpp')
+
+# Perform DFT computation on GPU
+mf = mol.RKS(xc='b3lyp').to_gpu().run()
+
+# Transfer the computation back to CPU and continue the tasks on the CPU
+mf = mf.to_cpu()
+loc_orb = lo.Boys(mol, mf.mo_coeff[:,[2,3,4]]).kernel()
+
+
+

GPU Implementation Availability: The to_gpu method is implemented for +almost all methods in PySCF. However, the actual availability of GPU4PySCF +implementations for specific modules may vary. If a GPU4PySCF module is +available, to_gpu will return a GPU4PySCF instance. Otherwise, it will raise a +NotImplementedError.

Functionalities supported by GPU4PySCF#

@@ -654,6 +698,7 @@

Functionalities supported by GPU4PySCFIntroduction
  • Installation
  • Usage of GPU4PySCF
    • +
  • GPU4PySCF and PySCF Hybrid Programming
  • Functionalities supported by GPU4PySCF
    • diff --git a/source/user/gpu.rst b/source/user/gpu.rst index 88695f4b9..d942cfe1d 100644 --- a/source/user/gpu.rst +++ b/source/user/gpu.rst @@ -39,10 +39,20 @@ The binary package of GPU4PySCF is released based on the CUDA version. Usage of GPU4PySCF ================== -GPU4PySCF APIs are designed to be compatible with PySCF. When supported, high-level functions and objects are named the same as PySCF. But, GPU4PySCF classes do not directly inherit from PySCF class. -PySCF objects and GPU4PySCF objects can be converted into each other by :func:`to_gpu` and :func:`to_cpu`. In the conversion, the numpy arrays will be converted into cupy array. And the functions will be omitted if they are not supported with GPU acceleration. +The GPU4PySCF APIs are designed to maintain compatibility with PySCF. The +classes and methods in GPU4PySCF are named identically to those in PySCF, +ensuring a familiar interface for users. However, GPU4PySCF classes do not +directly inherit from PySCF classes. -One can use the two modes to accelerate the calculations: directly use GPU4PySCF object:: +PySCF objects and GPU4PySCF objects can be converted to each other using the `to_gpu` and `to_cpu` methods. +The conversion process can automatically, recursively translate all attributes between GPU and CPU instances. +For example, numpy arrays on the CPU are converted into CuPy arrays on the GPU, and vice versa. +If certain attributes are exclusive to either the CPU or GPU, these attributes will be appropriately handled. +They are omitted or specifically converted, depending on the target platform. + +There are two approaches to execute the computation on GPU. + +1. Directly import GPU4PySCF classes and methods:: import pyscf from gpu4pyscf.dft import rks @@ -65,7 +75,7 @@ One can use the two modes to accelerate the calculations: directly use GPU4PySCF h = mf.Hessian() h_dft = h.kernel() # compute analytical Hessian -Alternatively, one can convert PySCF object to the corresponding GPU4PySCF object with :func:`to_gpu` since PySCF 2.5.0 :: +2. Convert PySCF object to the corresponding GPU4PySCF object with :func:`to_gpu`:: import pyscf from pyscf.dft import rks @@ -82,10 +92,44 @@ Alternatively, one can convert PySCF object to the corresponding GPU4PySCF objec When the GPU task is done, the GPU4PySCF object can be converted into the corresponding PySCF object via :func:`mf.to_cpu()`. -Then, more sophisticated methods in PySCF can apply. One can also convert the individual CuPy array to numpy array with `Cupy APIs`_. + +In GPU4PySCF, wavefunctions, density matrices, and other array data are stored in CuPy arrays. +To transfer these data to NumPy arrays on the CPU, the `.get()` method of the CuPy array can be invoked. +For more detailed information on handling CuPy array conversions, please refer to the `CuPy APIs` documentation. .. Cupy APIs: https://docs.cupy.dev/en/stable/user_guide/index.html +GPU4PySCF and PySCF Hybrid Programming +====================================== +GPU4PySCF allows for seamless integration with existing PySCF programs, enabling +a hybrid approach that leverages both CPU and GPU resources in the program. This +integration is facilitated through the use of `to_gpu()` and `to_cpu()` +functions, which convert PySCF instances between CPU and GPU. + +For instance, we can perform DFT calculations on GPU to obtain a set of DFT +orbitals followed by orbital localization using the Boys method on the CPU:: + + import pyscf + from pyscf import lo + mol = pyscf.M(atom = ''' + O 0.0000000000 -0.0000000000 0.1174000000 + H -0.7570000000 -0.0000000000 -0.4696000000 + H 0.7570000000 0.0000000000 -0.4696000000 + ''', basis='def2-tzvpp') + + # Perform DFT computation on GPU + mf = mol.RKS(xc='b3lyp').to_gpu().run() + + # Transfer the computation back to CPU and continue the tasks on the CPU + mf = mf.to_cpu() + loc_orb = lo.Boys(mol, mf.mo_coeff[:,[2,3,4]]).kernel() + +**GPU Implementation Availability**: The `to_gpu` method is implemented for +almost all methods in PySCF. However, the actual availability of GPU4PySCF +implementations for specific modules may vary. If a GPU4PySCF module is +available, `to_gpu` will return a GPU4PySCF instance. Otherwise, it will raise a +`NotImplementedError`. + Functionalities supported by GPU4PySCF ====================================== .. list-table::