├── .gitignore ├── CMakeLists.txt ├── README.rst ├── cmake ├── FindSphinx.cmake ├── download_eigen3.in ├── download_gtest.in └── download_pybind11.in ├── docs_source ├── CMakeLists.txt ├── doxygen │ ├── Doxyfile.in │ └── DoxygenLayout.xml └── sphinx │ ├── c_losc.rst │ ├── conf.py │ ├── index.rst │ ├── installation.rst │ ├── introduction.rst │ ├── losc.rst │ ├── psi4_api_ref__psi4_losc.rst │ ├── psi4_api_ref__psi4_losc__scf.rst │ ├── psi4_losc.rst │ └── py_losc.rst ├── include ├── c_losc │ ├── correction.h │ ├── curvature.h │ ├── local_occupation.h │ ├── localization.h │ ├── losc.h │ └── matrix.h └── losc │ ├── correction.hpp │ ├── curvature.hpp │ ├── eigen_def.hpp │ ├── exception.hpp │ ├── local_occupation.hpp │ ├── localization.hpp │ └── losc.hpp ├── src ├── CMakeLists.txt ├── c_losc │ ├── CMakeLists.txt │ ├── correction.cpp │ ├── curvature.cpp │ ├── local_occupation.cpp │ ├── localization.cpp │ ├── matrix.cpp │ └── matrix_impl.hpp ├── losc │ ├── CMakeLists.txt │ ├── correction.cpp │ ├── curvature.cpp │ ├── curvature_v1.cpp │ ├── curvature_v2.cpp │ ├── eigen_helper.hpp │ ├── exception.cpp │ ├── local_occupation.cpp │ ├── localization.cpp │ └── localization_v2.cpp ├── psi4_losc │ ├── CMakeLists.txt │ ├── __init__.py │ ├── build_scf_wfn.py │ ├── diis.py │ ├── jk.py │ ├── losc_options.py │ ├── psi4_losc.py │ ├── scf.py │ └── utils.py ├── py_losc │ ├── CMakeLists.txt │ ├── __init__.py │ ├── export_correction.cpp │ ├── export_correction.hpp │ ├── export_curvature.cpp │ ├── export_curvature.hpp │ ├── export_local_occupation.cpp │ ├── export_local_occupation.hpp │ ├── export_localization.cpp │ ├── export_localization.hpp │ ├── export_py_losc.cpp │ ├── export_py_losc.hpp │ └── py_losc.py └── pyscf_losc │ ├── CMakeLists.txt │ ├── __init__.py │ ├── losc_options.py │ ├── pyscf_losc.py │ └── utils.py └── tests ├── CMakeLists.txt ├── losc ├── CMakeLists.txt ├── correction_test.cpp ├── curvature_test.cpp ├── data │ ├── H2.10A │ │ ├── ao_overlap.txt │ │ ├── df_Vpq_inv.txt │ │ ├── df_pmn.txt │ │ ├── dfa_density.txt │ │ ├── dfa_h.txt │ │ ├── dipole_ao.txt │ │ ├── energy.txt │ │ ├── grid_basis.txt │ │ ├── grid_wt.txt │ │ ├── kappa.txt │ │ ├── lo.txt │ │ ├── lo_basis.txt │ │ ├── localocc.txt │ │ ├── losc_H_corr.txt │ │ ├── losc_eig.txt │ │ ├── mol.inp │ │ ├── mol.xyz │ │ └── u.txt │ ├── H2.1A │ │ ├── ao_overlap.txt │ │ ├── df_Vpq_inv.txt │ │ ├── df_pmn.txt │ │ ├── dfa_density.txt │ │ ├── dfa_h.txt │ │ ├── dipole_ao.txt │ │ ├── energy.txt │ │ ├── grid_basis.txt │ │ ├── grid_wt.txt │ │ ├── kappa.txt │ │ ├── lo.txt │ │ ├── lo_basis.txt │ │ ├── localocc.txt │ │ ├── losc_H_corr.txt │ │ ├── losc_eig.txt │ │ ├── mol.inp │ │ ├── mol.xyz │ │ └── u.txt │ └── H2O │ │ ├── ao_overlap.txt │ │ ├── df_Vpq_inv.txt │ │ ├── df_pmn.txt │ │ ├── dfa_density.txt │ │ ├── dfa_h.txt │ │ ├── dipole_ao.txt │ │ ├── energy.txt │ │ ├── gamma=0.win=0_7.inp │ │ ├── gamma=0.win=5_7.inp │ │ ├── gamma=0.win=all.inp │ │ ├── gamma=default.win=0_7.inp │ │ ├── grid_basis.txt │ │ ├── grid_wt.txt │ │ ├── kappa.txt │ │ ├── lo.gamma=0.win=0_7.txt │ │ ├── lo.gamma=0.win=5_7.txt │ │ ├── lo.gamma=0.win=all.txt │ │ ├── lo.gamma=default.win=0_7.txt │ │ ├── lo.txt │ │ ├── lo_basis.gamma=0.win=0_7.txt │ │ ├── lo_basis.gamma=0.win=5_7.txt │ │ ├── lo_basis.gamma=0.win=all.txt │ │ ├── lo_basis.gamma=default.win=0_7.txt │ │ ├── lo_basis.txt │ │ ├── localocc.txt │ │ ├── losc_H_corr.txt │ │ ├── losc_eig.txt │ │ ├── mol.inp │ │ ├── mol.xyz │ │ ├── u.gamma=0.win=0_7.txt │ │ ├── u.gamma=0.win=5_7.txt │ │ ├── u.gamma=0.win=all.txt │ │ ├── u.gamma=default.win=0_7.txt │ │ └── u.txt ├── local_occ_test.cpp ├── localization_test.cpp ├── matrix_checker_test.cpp ├── matrix_helper.cpp ├── matrix_helper.hpp ├── matrix_io.cpp └── matrix_io.hpp └── psi4_losc ├── test_frac_scf.py ├── test_occ.py ├── test_post_scf_losc.py ├── test_scf.py └── test_scf_losc.py /.gitignore: -------------------------------------------------------------------------------- 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