├── .flake8 ├── .github └── workflows │ ├── ci.yml │ ├── lint.yml │ ├── publish.yml │ ├── run_ci.sh │ └── test.sh ├── .gitignore ├── .ruff.toml ├── CHANGELOG ├── CONTRIBUTING.md ├── LICENSE ├── MANIFEST.in ├── NOTICE ├── README.md ├── doc └── mcpdft │ └── README.md ├── examples ├── csf_fci │ ├── 01-csf_fci.py │ └── 02-csf_symm_fci.py ├── dft2 │ └── 24-reparameterize_xc_functional.py ├── dsrg_mrpt2 │ ├── 01-simple.py │ └── 02-state_average.py ├── geomopt │ ├── 00-mcpdft.py │ └── 01-multi_state.py ├── grad │ ├── 03-spin_flip_tda_grad.py │ └── 04-spin_flip_tddft_grad.py ├── mcdcft │ ├── 01_h2_potential_curve.py │ ├── 02_h2_potential_curve_restart.py │ ├── 03_DC24_single_point.py │ └── 04_functional_parameter.py ├── mcpdft │ └── 03-metaGGA_functionals.py ├── msdft │ └── 01-simple-noci.py ├── nac │ └── 01-cmspdft_nac.py ├── occri │ ├── 01-simple_gamma_point.py │ ├── 02-kpoint_calculations.py │ └── isdfx │ │ ├── 01-basic_usage.py │ │ └── 02-kpoint_scaling.py ├── pbc │ └── 22-kpoints_khf_stagger.py ├── pprpa │ ├── 01-pprpa_total_energy.py │ ├── 02-pprpa_excitation_energy.py │ ├── 03-hhrpa_excitation_energy.py │ ├── 04-gamma_pprpa_excitation_energy.py │ └── 05-gamma_hhrpa_excitation_energy.py ├── prop │ ├── 00-dipole_moment.py │ ├── 01-excited_state_dipole_moment.py │ ├── 02-pdft_transition_dipole_moment.py │ └── 03-lpdft-dipole_moment.py ├── pv │ └── 00.energy-PV.py ├── scf │ └── 73-m3soscf.py └── sftda │ ├── 00-spin_flip_tddft.py │ ├── 01-spin_square.py │ └── 02-test_transition_analyze.py ├── pyproject.toml ├── pyscf ├── csf_fci │ ├── __init__.py │ ├── csdstring.py │ ├── csf.py │ ├── csf_symm.py │ ├── csfstring.py │ ├── spin_op.py │ └── test │ │ ├── test_csf.py │ │ ├── test_csf_symm.py │ │ ├── test_csfstring.py │ │ └── test_spin_op.py ├── dft2 │ ├── __init__.py │ ├── libxc.py │ └── test │ │ ├── dm_h4.npy │ │ ├── test_grad_metagga_mcpdft.py │ │ ├── test_libxc.py │ │ ├── test_lpdft.py │ │ └── test_mgga.py ├── dsrg_mrpt2 │ ├── __init__.py │ ├── dsrg_helper.c │ ├── dsrg_mrpt2.py │ └── test │ │ └── test_dsrg_mrpt2.py ├── grad │ ├── tduks_sf.py │ └── test │ │ └── test_grad_sftda.py ├── lib │ ├── CMakeLists.txt │ ├── csf │ │ └── csfstring.c │ ├── dft │ │ └── libxc_itrf2.c │ ├── occri │ │ ├── occri.c │ │ └── occri.h │ └── sfnoci │ │ ├── CMakeLists.txt │ │ └── SFNOCI_contract.c ├── lrdf │ ├── __init__.py │ ├── grad │ │ ├── __init__.py │ │ └── rhf.py │ ├── hessian │ │ ├── __init__.py │ │ └── rhf.py │ ├── lrdf.py │ └── test │ │ ├── test_df_grad.py │ │ ├── test_df_hess.py │ │ └── test_lrdf.py ├── mcdcft │ ├── __init__.py │ ├── dcfnal.py │ ├── mcdcft.py │ └── test │ │ └── test_energy_h2.py ├── msdft │ ├── __init__.py │ ├── noci.py │ └── tests │ │ └── test_noci.py ├── occri │ ├── .gitignore │ ├── __init__.py │ ├── isdfx │ │ ├── __init__.py │ │ ├── interpolation.py │ │ ├── isdfx_k_kpts.py │ │ └── utils.py │ ├── occri_k_kpts.py │ ├── test │ │ ├── test_isdfx.py │ │ ├── test_isdfx_energy.py │ │ ├── test_occri.py │ │ ├── test_performance.py │ │ └── test_regression.py │ └── utils.py ├── pbc │ └── scf │ │ ├── khf_stagger.py │ │ └── test │ │ └── test_khf_stagger.py ├── pprpa │ ├── __init__.py │ ├── rpprpa_davidson.py │ ├── rpprpa_direct.py │ ├── tests │ │ └── test_rpprpa.py │ └── upprpa_direct.py ├── prop │ ├── dip_moment │ │ ├── lpdft.py │ │ ├── mcpdft.py │ │ ├── mspdft.py │ │ └── test │ │ │ ├── h2co_tpbe66_631g_edipole_num.npy │ │ │ ├── test_cmspdft_pdm.py │ │ │ ├── test_lpdft_pdm.py │ │ │ ├── test_mcpdft_pdm.py │ │ │ └── test_sapdft_pdm.py │ └── trans_dip_moment │ │ ├── mspdft.py │ │ └── test │ │ └── test_cmspdft_tdm.py ├── pv │ ├── energy.py │ └── test │ │ └── test_energy-pv.py ├── sfnoci │ ├── direct_sfnoci.py │ ├── sfnoci.py │ └── test │ │ └── test_sfnoci.py ├── sftda │ ├── __init__.py │ ├── numint2c_sftd.py │ ├── numint_sftd.py │ ├── scf_genrep_sftd.py │ ├── test │ │ ├── test_uks_sf_tda.py │ │ └── test_uks_sf_tddft.py │ ├── tools_td.py │ ├── uhf_sf.py │ └── uks_sf.py ├── soscf │ ├── m3soscf.py │ ├── sigma_utils.py │ 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