CHANGELOG
LICENSE
MANIFEST.in
NOTICE
README.md
pyproject.toml
setup.py
pyscf/df/grad/lpdft.py
pyscf/df/grad/mcpdft.py
pyscf/df/grad/mspdft.py
pyscf/dft2/__init__.py
pyscf/dft2/libxc.py
pyscf/dft2/test/test_libxc.py
pyscf/grad/cmspdft.py
pyscf/grad/lpdft.py
pyscf/grad/mcpdft.py
pyscf/grad/mspdft.py
pyscf/grad/test/test_diatomic_gradients.py
pyscf/grad/test/test_grad_cmspdft.py
pyscf/grad/test/test_grad_h2co.py
pyscf/grad/test/test_grad_h2co_slow.py
pyscf/grad/test/test_grad_lpdft.py
pyscf/grad/test/test_grad_mcpdft.py
pyscf/grad/test/test_grad_mspdft.py
pyscf/lib/CMakeLists.txt
pyscf/lib/dft/libxc_itrf2.c
pyscf/lrdf/__init__.py
pyscf/lrdf/lrdf.py
pyscf/lrdf/grad/__init__.py
pyscf/lrdf/grad/rhf.py
pyscf/lrdf/hessian/__init__.py
pyscf/lrdf/hessian/rhf.py
pyscf/lrdf/test/test_df_grad.py
pyscf/lrdf/test/test_df_hess.py
pyscf/lrdf/test/test_lrdf.py
pyscf/mcdcft/__init__.py
pyscf/mcdcft/dcfnal.py
pyscf/mcdcft/mcdcft.py
pyscf/mcdcft/test/test_energy_h2.py
pyscf/mcpdft/__init__.py
pyscf/mcpdft/_dms.py
pyscf/mcpdft/_libxc.py
pyscf/mcpdft/chkfile.py
pyscf/mcpdft/cmspdft.py
pyscf/mcpdft/lpdft.py
pyscf/mcpdft/mcpdft.py
pyscf/mcpdft/mspdft.py
pyscf/mcpdft/otfnal.py
pyscf/mcpdft/otpd.py
pyscf/mcpdft/pdft_eff.py
pyscf/mcpdft/pdft_feff.py
pyscf/mcpdft/pdft_veff.py
pyscf/mcpdft/tfnal_derivs.py
pyscf/mcpdft/xmspdft.py
pyscf/mcpdft/test/test_cmspdft.py
pyscf/mcpdft/test/test_diatomic_energies.py
pyscf/mcpdft/test/test_lpdft.py
pyscf/mcpdft/test/test_mcpdft.py
pyscf/mcpdft/test/test_mgga.py
pyscf/mcpdft/test/test_mspdft.py
pyscf/mcpdft/test/test_otfnal.py
pyscf/mcpdft/test/test_otpd.py
pyscf/mcpdft/test/test_pdft_feff.py
pyscf/mcpdft/test/test_pdft_veff.py
pyscf/mcpdft/test/test_spingaps_atoms.py
pyscf/mcpdft/test/test_xmspdft.py
pyscf/msdft/__init__.py
pyscf/msdft/noci.py
pyscf/msdft/tests/test_noci.py
pyscf/nac/mspdft.py
pyscf/nac/test/test_nac_cmspdft.py
pyscf/pbc/scf/khf_stagger.py
pyscf/pbc/scf/test/test_khf_stagger.py
pyscf/pprpa/__init__.py
pyscf/pprpa/rpprpa_davidson.py
pyscf/pprpa/rpprpa_direct.py
pyscf/pprpa/upprpa_direct.py
pyscf/pprpa/tests/test_rpprpa.py
pyscf/prop/dip_moment/mcpdft.py
pyscf/prop/dip_moment/mspdft.py
pyscf/prop/dip_moment/test/test_cmspdft_pdm.py
pyscf/prop/dip_moment/test/test_mcpdft_pdm.py
pyscf/prop/dip_moment/test/test_sapdft_pdm.py
pyscf/prop/trans_dip_moment/mspdft.py
pyscf/prop/trans_dip_moment/test/test_cmspdft_tdm.py
pyscf/pv/energy.py
pyscf/pv/test/test_energy-pv.py
pyscf/sftda/__init__.py
pyscf/sftda/numint2c_sftd.py
pyscf/sftda/numint_sftd.py
pyscf/sftda/scf_genrep_sftd.py
pyscf/sftda/tools_td.py
pyscf/sftda/uhf_sf.py
pyscf/sftda/uks_sf.py
pyscf/sftda/test/test_uks_sf_tda.py
pyscf/soscf/m3soscf.py
pyscf/soscf/sigma_utils.py
pyscf/soscf/test/test_m3soscf.py
pyscf/tools/trexio.py
pyscf/tools/test/test_trexio.py
pyscf_forge.egg-info/PKG-INFO
pyscf_forge.egg-info/SOURCES.txt
pyscf_forge.egg-info/dependency_links.txt
pyscf_forge.egg-info/requires.txt
pyscf_forge.egg-info/top_level.txt