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Improve wavefunction post-processing #375

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099d677
Generalize post-processing
jeffschriber Jan 19, 2024
ba21c23
Start migrating unpaired density to post process
jeffschriber Jan 19, 2024
c20de31
Unpaired electron post-processing working
jeffschriber Jan 25, 2024
bd77482
Remove some comments
jeffschriber Jan 25, 2024
4a08c32
add definition of unpaired electron consistent with our paper
jeffschriber Feb 22, 2024
df5ceed
Unpaired electron computation now high-spin friendly
jeffschriber Jun 17, 2024
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3 changes: 1 addition & 2 deletions forte/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -225,10 +225,9 @@ orbital-helpers/orbital_embedding.cc
orbital-helpers/orbitaloptimizer.cc
orbital-helpers/pao_builder.cc
orbital-helpers/semi_canonicalize.cc
orbital-helpers/unpaired_density.cc
pci/pci.cc
pci/pci_sigma.cc
post_process/spin_corr.cc
post_process/post_process.cc
sci/aci.cc
sci/aci_build_F.cc
sci/gasaci_build_F.cc
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4 changes: 2 additions & 2 deletions forte/api/forte_python_module.cc
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Expand Up @@ -65,7 +65,7 @@
#include "sci/tdci.h"
#include "genci/ci_occupation.h"

#include "post_process/spin_corr.h"
#include "post_process/post_process.h"

namespace py = pybind11;
using namespace pybind11::literals;
Expand Down Expand Up @@ -217,7 +217,7 @@ PYBIND11_MODULE(_forte, m) {
"Make an object that holds the molecular orbital integrals for the active orbitals");
m.def("make_dynamic_correlation_solver", &make_dynamic_correlation_solver,
"Make a dynamical correlation solver");
m.def("perform_spin_analysis", &perform_spin_analysis, "Do spin analysis");
m.def("perform_post_processing", &perform_post_processing, "Do wave function post processing");
m.def("make_dsrg_method", &make_dsrg_method,
"Make a DSRG method (spin-integrated implementation)");
m.def("make_sadsrg_method", &make_sadsrg_method,
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344 changes: 0 additions & 344 deletions forte/orbital-helpers/unpaired_density.cc
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