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DSRG-MRPT2 PySCF implementation#1

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brianz98 wants to merge 87 commits intomasterevangelistalab/pyscf:masterfrom dsrg-mrptevangelistalab/pyscf:dsrg-mrptCopy head branch name to clipboard

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Commits

Commits on Sep 18, 2023

• Initial commit

  brianz98

  committed
  a2a452b

• Merge branch 'pyscf:master' into dsrg-mrpt

  brianz98

  authored
  feaafd9

• Infrastructure work

  brianz98

  committed
  8ea0617

Commits on Sep 20, 2023

• Shuhang Li: State-specific spin-adapted DSRG-MRPT2

  shuhangli98

  committed
  87402a1

Commits on Sep 22, 2023

• Working SF-DSRG-MRPT2 with no bells and whistles.

  brianz98

  committed
  6c4271e

Commits on Sep 23, 2023

• Remove DSRG.py

  brianz98

  committed
  f371b6e

Commits on Sep 24, 2023

• Modify test case to use mc2step, add asserts

  brianz98

  committed
  3335f16

• Enable state-averaging.

  brianz98

  committed
  cf6c338

• Enable density fitting and batching.

  shuhangli98

  committed
  20c953b

• Merge branch 'dsrg-mrpt' of https://github.com/evangelistalab/pyscf into dsrg-mrpt

  shuhangli98

  committed
  6c03ecd

Commits on Oct 1, 2023

• Small changes

  shuhangli98

  committed
  22c054e

Commits on Oct 2, 2023

• Implement partial relaxation

  brianz98

  committed
  a9dced2

Commits on Oct 3, 2023

• Fix a few contractions, complete code for partial ref relaxation.

  brianz98

  committed
  ea2ec45

• Add state averaing to ref relaxation, remove the 'root' class argument as we're inferring that from the mc object.

  brianz98

  committed
  8c5b499

• Small bugfix for SA, standardize einsums.

  brianz98

  committed
  867410b

• Code cleanup, preparation for iterative ref relaxation.

  brianz98

  committed
  ee0493a

Commits on Oct 5, 2023

• Density fitting for state-averaging

  shuhangli98

  committed
  8ae3ff4

• Merge branch 'dsrg-mrpt' of https://github.com/evangelistalab/pyscf into dsrg-mrpt

  shuhangli98

  committed
  e8036e9

• The V has been changed from ndarray to dictionary for direct computation.

  shuhangli98

  committed
  da3ca56

Commits on Oct 6, 2023

• Implement iterative relaxation, new N2 test.

  brianz98

  committed
  300c01b

• Set appropriate state averaging parameters automatically, return the right number of SA states.

  brianz98

  committed
  a626ee6

• Change SA warning to error, minor formatting.

  brianz98

  committed
  481f3c0

Commits on Oct 8, 2023

• Implement .density_fit() method for DSRG

  brianz98

  committed
  b7e4108

Commits on Nov 17, 2023

• Fix reference relaxation for high spin

  brianz98

  committed
  d41933a

Commits on Nov 21, 2023

• Einsum optimize

  shuhangli98

  committed
  a4c61ec

Commits on May 27, 2024

• Merge origin/master into dsrg-mrpt

  brianz98

  committed
  34664ad

Commits on Jun 4, 2024

• Move tests to dedicated test file

  brianz98

  committed
  b19e09a

• Optimize canonicalize

  brianz98

  committed
  ebfeaf4

• More opt

  brianz98

  committed
  bb8baec

• More opt

  brianz98

  committed
  f1d4445

Commits on Jun 5, 2024

• Optimize T2 build

  brianz98

  committed
  ffb2d59

• Optimize T1 build

  brianz98

  committed
  32f525a

• Fix race condition

  brianz98

  committed
  25a99cb

• Optimize load balanacing for omp

  brianz98

  committed
  25514fd

• Optimize DF loops

  brianz98

  committed
  ed9fdab

• Optimize renormalize F/V

  brianz98

  committed
  07b2e82

• Clean up

  brianz98

  committed
  9940e46

Commits on Jun 7, 2024

• some forte results

  shuhangli98

  committed
  b625702

• add forte results

  shuhangli98

  committed
  f7c95cb

Commits on Jun 10, 2024

• Fix relaxation fci solver

  brianz98

  committed
  3c36214

• All tests now validated with Forte and pass

  brianz98

  committed
  fde977a

Commits on Jun 19, 2024

• Merge remote-tracking branch 'origin' into dsrg-mrpt

  brianz98

  committed
  40e73eb

Commits on Jun 23, 2024

• Merge remote-tracking branch 'pyscf/master' into dsrg-mrpt

  shuhangli98

  committed
  85135cf

Commits on Jul 8, 2024

• Merge branch 'master' into dsrg-mrpt

  brianz98

  committed
  19071a4

Commits on Jul 12, 2024

• Merge branch 'master' into dsrg-mrpt

  shuhangli98

  committed
  7ba3378

Commits on Jul 22, 2024

• Merge branch 'master' into dsrg-mrpt

  shuhangli98

  committed
  18bf44a

Commits on Jul 30, 2024

• Merge branch 'master' into dsrg-mrpt

  shuhangli98

  committed
  d0d36d3

Commits on Sep 7, 2024

• Fix bug in GHF-X2C dipole function (pyscf#2396)

  Show description for c67deaa
  sunqm

  authored
  c67deaa

• Fix FCI wfn symmetry validation code for Dooh symmetry (fix pyscf#2383)

  sunqm

  committed
  3dc4547

Commits on Sep 11, 2024

• Merge branch 'master' into dsrg-mrpt

  shuhangli98

  committed
  5a18d3f

Commits on Sep 18, 2024

• fix SymAdaptedGHF.eig for complex orbitals

  

  hczhai

  authored and

  sunqm

  committed
  943d39a

Commits on Sep 24, 2024

• add int1e_ovlp for fcidump to scf

  

  hczhai

  authored and

  sunqm

  committed
  136e416

Commits on Sep 26, 2024

• The missing quadrature adjustment in treutler_ahlrichs radial grids (pyscf#2186)

  Show description for e19c0b7
  sunqm

  authored
  e19c0b7

• Updates for DF auxiliary basis generation (pyscf#2285)

  Show description for ff8d81b
  

  sunqm

  and

  susilehtola

  authored
  ff8d81b

• Release 2.7 (pyscf#2407)

  Show description for 410d960
  sunqm

  authored
  410d960

Commits on Oct 11, 2024

• Merge branch 'master' into dsrg-mrpt

  shuhangli98

  committed
  53f5954

• add link to news page

  fishjojo

  committed
  fd6a601

Commits on Oct 12, 2024

• Merge pull request pyscf#2462 from fishjojo/news

  Show description for 13b6627
  gkc1000

  authored
  13b6627

Commits on Oct 19, 2024

• Fix an error in the native interface to the Basis Set Exchange

  Show description for c305a63
  

  susilehtola

  authored and

  sunqm

  committed
  c305a63

• integral screening for gaunt and breit term (pyscf#2437)

  Show description for 0ada19a
  xubwa

  authored
  0ada19a

• fix uccsd failing for empty active space

  

  fishjojo

  authored and

  sunqm

  committed
  25eaa95

Commits on Oct 27, 2024

• add ccpy extension

  

  fishjojo

  authored and

  sunqm

  committed
  bb9caf7

• Improve error message for ao2mo module (fix pyscf#2473)

  sunqm

  committed
  ed8c68d

• Update 09-band_ase.py

  Show description for d0d0e06
  

  juanjoaucar

  authored and

  sunqm

  committed
  d0d0e06

• Fix compiling issues. Remove the non-standard ffsll function (pyscf#2449)

  Show description for 77d13c7
  

  sunqm

  and

  chillenb

  authored
  77d13c7

Commits on Oct 30, 2024

• Update test tolerances (pyscf#2482)

  Show description for 4b63d1c
  awvwgk

  authored
  4b63d1c

• Adds COSMO-RS functionality (pyscf#2480)

  Show description for b519c3d
  IvanChernyshov

  authored
  b519c3d

Commits on Nov 2, 2024

• SCFWithSolvent.get_fock no longer requires specifying dm as keyword argument

  

  kvkarandashev

  authored and

  sunqm

  committed
  e66bb81

Commits on Nov 4, 2024

• refactor dfmp2 & rpa (pyscf#2418)

  Show description for c447280
  

  hongzhouye

  and

  sunqm

  authored
  c447280

• Fixes calculating exchange integrals when only_dfj=True, issue pyscf#2456 (pyscf#2457)

  Show description for 6683747
  

  jonas-greiner

  and

  sunqm

  authored
  6683747

Commits on Nov 7, 2024

• Update 04-input_basis.py

  Show description for 360e6b7
  

  steto123

  authored and

  fishjojo

  committed
  360e6b7

Commits on Nov 9, 2024

• Add minimally augmented basis sets

  Show description for 13c9926
  

  2 peopleauthored and

  sunqm

  committed
  13c9926

• Fix dump_chk in UCASSCF (fix pyscf#2432)

  sunqm

  committed
  3214578

• Integer overflow due to the type casting issue in numpy-2.0 (fix pyscf#2481)

  sunqm

  committed
  74840cd

• Periodic stability analysis update to match with molecular version

  

  ethanvo

  authored and

  sunqm

  committed
  6c37a90

• Fix: add missing conj() to t2 amps in init_amps of gccsd and uccsd routines (pyscf#2501)

  Show description for 1761a03
  rhkim79

  authored
  1761a03

Commits on Nov 10, 2024

• fix mp2 compile errors (pyscf#2511)

  chillenb

  authored
  09b7f59

• limit effects of NumPy 2 type promotion

  

  chillenb

  authored and

  sunqm

  committed
  a19bb91

• Add functions to read and write Cell geometry including lattice vectors (pyscf#2505)

  Show description for 0968f0d
  

  tberkel

  and

  sunqm

  authored
  0968f0d

• Parallel in-place matrix transposition and scaling (pyscf#2507)

  Show description for 008b8a9
  

  chillenb

  and

  sunqm

  authored
  008b8a9

• Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods

  

  awvwgk

  authored and

  sunqm

  committed
  2c7f762

Commits on Nov 16, 2024

• Fix iterative damping error (pyscf#2524)

  Show description for 903aacb
  mkrompiec

  authored
  903aacb

Commits on Nov 18, 2024

• Update the blacklist of dispersion correction

  

  wxj6000

  authored and

  sunqm

  committed
  8420273

Commits on Nov 25, 2024

• some lightweight array helper functions (pyscf#2515)

  Show description for 612d956
  chillenb

  authored
  612d956

• Fix biased implementation for the becke radi method (pyscf#2499)

  Show description for 8215a21
  

  tvogels

  and

  sunqm

  authored
  8215a21

• Verify Examples (pyscf#2379)

  Show description for 9f8fe30
  matthew-hennefarth

  authored
  9f8fe30

Commits on Dec 1, 2024

• Merge branch 'master' into dsrg-mrpt

  shuhangli98

  committed
  5cdaeae