CHANGELOG
LICENSE
MANIFEST.in
NOTICE
README.md
pyproject.toml
setup.py
pyscf/__all__.py
pyscf/__config__.py
pyscf/__init__.py
pyscf/post_scf.py
pyscf.egg-info/PKG-INFO
pyscf.egg-info/SOURCES.txt
pyscf.egg-info/dependency_links.txt
pyscf.egg-info/requires.txt
pyscf.egg-info/top_level.txt
pyscf/adc/__init__.py
pyscf/adc/dfadc.py
pyscf/adc/radc.py
pyscf/adc/radc_amplitudes.py
pyscf/adc/radc_ao2mo.py
pyscf/adc/radc_ea.py
pyscf/adc/radc_ee.py
pyscf/adc/radc_ip.py
pyscf/adc/radc_ip_cvs.py
pyscf/adc/uadc.py
pyscf/adc/uadc_amplitudes.py
pyscf/adc/uadc_ao2mo.py
pyscf/adc/uadc_ea.py
pyscf/adc/uadc_ee.py
pyscf/adc/uadc_ip.py
pyscf/adc/uadc_ip_cvs.py
pyscf/agf2/__init__.py
pyscf/agf2/_agf2.py
pyscf/agf2/aux_space.py
pyscf/agf2/chempot.py
pyscf/agf2/chkfile.py
pyscf/agf2/dfragf2.py
pyscf/agf2/dfuagf2.py
pyscf/agf2/mpi_helper.py
pyscf/agf2/ragf2.py
pyscf/agf2/ragf2_slow.py
pyscf/agf2/uagf2.py
pyscf/agf2/uagf2_slow.py
pyscf/ao2mo/__init__.py
pyscf/ao2mo/_ao2mo.py
pyscf/ao2mo/addons.py
pyscf/ao2mo/incore.py
pyscf/ao2mo/nrr_outcore.py
pyscf/ao2mo/outcore.py
pyscf/ao2mo/r_outcore.py
pyscf/ao2mo/semi_incore.py
pyscf/cc/__init__.py
pyscf/cc/_ccsd.py
pyscf/cc/addons.py
pyscf/cc/bccd.py
pyscf/cc/ccd.py
pyscf/cc/ccsd.py
pyscf/cc/ccsd_lambda.py
pyscf/cc/ccsd_rdm.py
pyscf/cc/ccsd_rdm_slow.py
pyscf/cc/ccsd_t.py
pyscf/cc/ccsd_t_lambda.py
pyscf/cc/ccsd_t_lambda_slow.py
pyscf/cc/ccsd_t_rdm.py
pyscf/cc/ccsd_t_rdm_slow.py
pyscf/cc/ccsd_t_slow.py
pyscf/cc/dfccsd.py
pyscf/cc/dfuccsd.py
pyscf/cc/eom_gccsd.py
pyscf/cc/eom_rccsd.py
pyscf/cc/eom_uccsd.py
pyscf/cc/gccsd.py
pyscf/cc/gccsd_lambda.py
pyscf/cc/gccsd_rdm.py
pyscf/cc/gccsd_t.py
pyscf/cc/gccsd_t_lambda.py
pyscf/cc/gccsd_t_rdm.py
pyscf/cc/gccsd_t_slow.py
pyscf/cc/gintermediates.py
pyscf/cc/momgfccsd.py
pyscf/cc/qcisd.py
pyscf/cc/qcisd_slow.py
pyscf/cc/qcisd_t.py
pyscf/cc/qcisd_t_slow.py
pyscf/cc/rccsd.py
pyscf/cc/rccsd_lambda.py
pyscf/cc/rccsd_slow.py
pyscf/cc/rintermediates.py
pyscf/cc/uccsd.py
pyscf/cc/uccsd_lambda.py
pyscf/cc/uccsd_rdm.py
pyscf/cc/uccsd_slow.py
pyscf/cc/uccsd_t.py
pyscf/cc/uccsd_t_lambda.py
pyscf/cc/uccsd_t_rdm.py
pyscf/cc/uccsd_t_slow.py
pyscf/cc/uintermediates.py
pyscf/cc/uintermediates_slow.py
pyscf/ci/__init__.py
pyscf/ci/addons.py
pyscf/ci/cisd.py
pyscf/ci/gcisd.py
pyscf/ci/ucisd.py
pyscf/data/__init__.py
pyscf/data/elements.py
pyscf/data/gyro.py
pyscf/data/gyromagnetic_ratio.dat
pyscf/data/nist.py
pyscf/data/nuclear_g_factor.dat
pyscf/data/nucprop.py
pyscf/data/radii.py
pyscf/data/solvents.dat
pyscf/df/__init__.py
pyscf/df/addons.py
pyscf/df/autoaux.py
pyscf/df/df.py
pyscf/df/df_jk.py
pyscf/df/incore.py
pyscf/df/outcore.py
pyscf/df/r_incore.py
pyscf/df/grad/__init__.py
pyscf/df/grad/casdm2_util.py
pyscf/df/grad/casscf.py
pyscf/df/grad/lpdft.py
pyscf/df/grad/mcpdft.py
pyscf/df/grad/mspdft.py
pyscf/df/grad/rhf.py
pyscf/df/grad/rks.py
pyscf/df/grad/rohf.py
pyscf/df/grad/roks.py
pyscf/df/grad/sacasscf.py
pyscf/df/grad/uhf.py
pyscf/df/grad/uks.py
pyscf/df/hessian/__init__.py
pyscf/df/hessian/rhf.py
pyscf/df/hessian/rks.py
pyscf/df/hessian/uhf.py
pyscf/df/hessian/uks.py
pyscf/dft/LebedevGrid.py
pyscf/dft/__init__.py
pyscf/dft/dft_parser.py
pyscf/dft/dks.py
pyscf/dft/gen_grid.py
pyscf/dft/gks.py
pyscf/dft/gks_symm.py
pyscf/dft/libxc.py
pyscf/dft/numint.py
pyscf/dft/numint2c.py
pyscf/dft/r_numint.py
pyscf/dft/radi.py
pyscf/dft/rks.py
pyscf/dft/rks_symm.py
pyscf/dft/rkspu.py
pyscf/dft/roks.py
pyscf/dft/sap.py
pyscf/dft/sap_data.py
pyscf/dft/uks.py
pyscf/dft/uks_symm.py
pyscf/dft/ukspu.py
pyscf/dft/xc_deriv.py
pyscf/dft/xcfun.py
pyscf/dft/xc/__init__.py
pyscf/dft/xc/utils.py
pyscf/eph/__init__.py
pyscf/eph/eph_fd.py
pyscf/eph/rhf.py
pyscf/eph/rks.py
pyscf/eph/uhf.py
pyscf/eph/uks.py
pyscf/fci/__init__.py
pyscf/fci/addons.py
pyscf/fci/cistring.py
pyscf/fci/direct_ep.py
pyscf/fci/direct_nosym.py
pyscf/fci/direct_spin0.py
pyscf/fci/direct_spin0_symm.py
pyscf/fci/direct_spin1.py
pyscf/fci/direct_spin1_cyl_sym.py
pyscf/fci/direct_spin1_symm.py
pyscf/fci/direct_uhf.py
pyscf/fci/fci_dhf_slow.py
pyscf/fci/fci_slow.py
pyscf/fci/rdm.py
pyscf/fci/selected_ci.py
pyscf/fci/selected_ci_slow.py
pyscf/fci/selected_ci_spin0.py
pyscf/fci/selected_ci_spin0_symm.py
pyscf/fci/selected_ci_symm.py
pyscf/fci/spin_op.py
pyscf/geomopt/__init__.py
pyscf/geomopt/addons.py
pyscf/geomopt/berny_solver.py
pyscf/geomopt/geometric_solver.py
pyscf/geomopt/log.ini
pyscf/grad/__init__.py
pyscf/grad/casci.py
pyscf/grad/casscf.py
pyscf/grad/ccsd.py
pyscf/grad/ccsd_slow.py
pyscf/grad/ccsd_t.py
pyscf/grad/ccsd_t_slow.py
pyscf/grad/cisd.py
pyscf/grad/cmspdft.py
pyscf/grad/dhf.py
pyscf/grad/dispersion.py
pyscf/grad/lagrange.py
pyscf/grad/lpdft.py
pyscf/grad/mcpdft.py
pyscf/grad/mp2.py
pyscf/grad/mspdft.py
pyscf/grad/rhf.py
pyscf/grad/rks.py
pyscf/grad/rohf.py
pyscf/grad/roks.py
pyscf/grad/sacasscf.py
pyscf/grad/tdrhf.py
pyscf/grad/tdrks.py
pyscf/grad/tduhf.py
pyscf/grad/tduks.py
pyscf/grad/uccsd.py
pyscf/grad/uccsd_t.py
pyscf/grad/ucisd.py
pyscf/grad/uhf.py
pyscf/grad/uks.py
pyscf/grad/ump2.py
pyscf/gto/__init__.py
pyscf/gto/cmd_args.py
pyscf/gto/ecp.py
pyscf/gto/eval_gto.py
pyscf/gto/ft_ao.py
pyscf/gto/mole.py
pyscf/gto/moleintor.py
pyscf/gto/pp_int.py
pyscf/gto/basis/Burkatzi-Filippi-Dolg-PP.dat
pyscf/gto/basis/DgaussA1_dft_cfit.dat
pyscf/gto/basis/DgaussA1_dft_xfit.dat
pyscf/gto/basis/DgaussA2_dft_cfit.dat
pyscf/gto/basis/DgaussA2_dft_xfit.dat
pyscf/gto/basis/__init__.py
pyscf/gto/basis/adzp.dat
pyscf/gto/basis/ahlrichs_cfit.dat
pyscf/gto/basis/ano.dat
pyscf/gto/basis/aqzp.dat
pyscf/gto/basis/atzp.dat
pyscf/gto/basis/aug-cc-pV5Z-PP.dat
pyscf/gto/basis/aug-cc-pV5Z_MP2FIT.dat
pyscf/gto/basis/aug-cc-pVDZ-PP.dat
pyscf/gto/basis/aug-cc-pVQZ-DK3.dat
pyscf/gto/basis/aug-cc-pVQZ-PP.dat
pyscf/gto/basis/aug-cc-pVQZ_MP2FIT.dat
pyscf/gto/basis/aug-cc-pVTZ-DK3.dat
pyscf/gto/basis/aug-cc-pVTZ-PP.dat
pyscf/gto/basis/aug-cc-pv5z-dk.dat
pyscf/gto/basis/aug-cc-pv5z-jkfit.dat
pyscf/gto/basis/aug-cc-pv5z-ri.dat
pyscf/gto/basis/aug-cc-pv5z.dat
pyscf/gto/basis/aug-cc-pvdpdz.dat
pyscf/gto/basis/aug-cc-pvdz-dk.dat
pyscf/gto/basis/aug-cc-pvdz-jkfit.dat
pyscf/gto/basis/aug-cc-pvdz-ri.dat
pyscf/gto/basis/aug-cc-pvdz.dat
pyscf/gto/basis/aug-cc-pvdzp-jkfit.dat
pyscf/gto/basis/aug-cc-pvdzp-ri.dat
pyscf/gto/basis/aug-cc-pvqz-dk.dat
pyscf/gto/basis/aug-cc-pvqz-jkfit.dat
pyscf/gto/basis/aug-cc-pvqz-ri.dat
pyscf/gto/basis/aug-cc-pvqz.dat
pyscf/gto/basis/aug-cc-pvtz-dk.dat
pyscf/gto/basis/aug-cc-pvtz-jkfit.dat
pyscf/gto/basis/aug-cc-pvtz-ri.dat
pyscf/gto/basis/aug-cc-pvtz.dat
pyscf/gto/basis/aug-cc-pwCVQZ-DK.dat
pyscf/gto/basis/aug-cc-pwCVQZ-DK3.dat
pyscf/gto/basis/aug-cc-pwCVTZ-DK.dat
pyscf/gto/basis/aug-cc-pwCVTZ-DK3.dat
pyscf/gto/basis/aug-cc-pwCVTZ_MP2FIT.dat
pyscf/gto/basis/aug-cc-pwcv5z-dk.dat
pyscf/gto/basis/aug-cc-pwcv5z.dat
pyscf/gto/basis/aug-cc-pwcvdz.dat
pyscf/gto/basis/aug-cc-pwcvqz.dat
pyscf/gto/basis/aug-cc-pwcvtz.dat
pyscf/gto/basis/aug-pc-0.dat
pyscf/gto/basis/aug-pc-1.dat
pyscf/gto/basis/aug-pc-2.dat
pyscf/gto/basis/aug-pc-3.dat
pyscf/gto/basis/aug-pc-4.dat
pyscf/gto/basis/aug-pcseg-0.dat
pyscf/gto/basis/aug-pcseg-1.dat
pyscf/gto/basis/aug-pcseg-2.dat
pyscf/gto/basis/aug-pcseg-3.dat
pyscf/gto/basis/aug-pcseg-4.dat
pyscf/gto/basis/bfd_pp.dat
pyscf/gto/basis/bfd_v5z.dat
pyscf/gto/basis/bfd_vdz.dat
pyscf/gto/basis/bfd_vqz.dat
pyscf/gto/basis/bfd_vtz.dat
pyscf/gto/basis/bse.py
pyscf/gto/basis/bse_meta.json
pyscf/gto/basis/cc-pCV5Z.dat
pyscf/gto/basis/cc-pCV6Z.dat
pyscf/gto/basis/cc-pCVDZ.dat
pyscf/gto/basis/cc-pCVQZ.dat
pyscf/gto/basis/cc-pCVTZ.dat
pyscf/gto/basis/cc-pV5Z_MP2FIT.dat
pyscf/gto/basis/cc-pVDZ-PP-NR.dat
pyscf/gto/basis/cc-pVQZ-DK3.dat
pyscf/gto/basis/cc-pVQZ_MP2FIT.dat
pyscf/gto/basis/cc-pVTZ-DK3.dat
pyscf/gto/basis/cc-pVTZ-PP-NR.dat
pyscf/gto/basis/cc-pv5z-dk.dat
pyscf/gto/basis/cc-pv5z-jkfit.dat
pyscf/gto/basis/cc-pv5z-pp.dat
pyscf/gto/basis/cc-pv5z-ri.dat
pyscf/gto/basis/cc-pv5z.dat
pyscf/gto/basis/cc-pvdpdz.dat
pyscf/gto/basis/cc-pvdz-dk.dat
pyscf/gto/basis/cc-pvdz-jkfit.dat
pyscf/gto/basis/cc-pvdz-pp.dat
pyscf/gto/basis/cc-pvdz-ri.dat
pyscf/gto/basis/cc-pvdz.dat
pyscf/gto/basis/cc-pvdz_fit.dat
pyscf/gto/basis/cc-pvqz-dk.dat
pyscf/gto/basis/cc-pvqz-jkfit.dat
pyscf/gto/basis/cc-pvqz-pp.dat
pyscf/gto/basis/cc-pvqz-ri.dat
pyscf/gto/basis/cc-pvqz.dat
pyscf/gto/basis/cc-pvtz-dk.dat
pyscf/gto/basis/cc-pvtz-jkfit.dat
pyscf/gto/basis/cc-pvtz-pp.dat
pyscf/gto/basis/cc-pvtz-ri.dat
pyscf/gto/basis/cc-pvtz.dat
pyscf/gto/basis/cc-pvtz_fit.dat
pyscf/gto/basis/cc-pwCV5Z-DK.dat
pyscf/gto/basis/cc-pwCV5Z-PP.dat
pyscf/gto/basis/cc-pwCV5Z.dat
pyscf/gto/basis/cc-pwCVDZ-DK.dat
pyscf/gto/basis/cc-pwCVDZ-PP.dat
pyscf/gto/basis/cc-pwCVDZ.dat
pyscf/gto/basis/cc-pwCVQZ-DK.dat
pyscf/gto/basis/cc-pwCVQZ-DK3.dat
pyscf/gto/basis/cc-pwCVQZ-PP.dat
pyscf/gto/basis/cc-pwCVQZ.dat
pyscf/gto/basis/cc-pwCVTZ-DK.dat
pyscf/gto/basis/cc-pwCVTZ-DK3.dat
pyscf/gto/basis/cc-pwCVTZ-PP.dat
pyscf/gto/basis/cc-pwCVTZ.dat
pyscf/gto/basis/cc-pwCVTZ_MP2FIT.dat
pyscf/gto/basis/crenbl.dat
pyscf/gto/basis/crenbs.dat
pyscf/gto/basis/crystal-cc-pvdz.dat
pyscf/gto/basis/def2-mtzvp.dat
pyscf/gto/basis/def2-mtzvpp.dat
pyscf/gto/basis/def2-qzvp-ri.dat
pyscf/gto/basis/def2-qzvp.dat
pyscf/gto/basis/def2-qzvpd.dat
pyscf/gto/basis/def2-qzvpp-ri.dat
pyscf/gto/basis/def2-qzvpp.dat
pyscf/gto/basis/def2-qzvppd-ri.dat
pyscf/gto/basis/def2-qzvppd.dat
pyscf/gto/basis/def2-svp-ri.dat
pyscf/gto/basis/def2-svp.dat
pyscf/gto/basis/def2-svpd-ri.dat
pyscf/gto/basis/def2-svpd.dat
pyscf/gto/basis/def2-tzvp-ri.dat
pyscf/gto/basis/def2-tzvp.dat
pyscf/gto/basis/def2-tzvpd-ri.dat
pyscf/gto/basis/def2-tzvpd.dat
pyscf/gto/basis/def2-tzvpp-ri.dat
pyscf/gto/basis/def2-tzvpp.dat
pyscf/gto/basis/def2-tzvppd-ri.dat
pyscf/gto/basis/def2-tzvppd.dat
pyscf/gto/basis/def2-universal-jfit.dat
pyscf/gto/basis/def2-universal-jkfit.dat
pyscf/gto/basis/demon_cfit.dat
pyscf/gto/basis/dyall_dz.py
pyscf/gto/basis/dyall_qz.py
pyscf/gto/basis/dyall_tz.py
pyscf/gto/basis/dz.dat
pyscf/gto/basis/dzp-dkh.dat
pyscf/gto/basis/dzp.dat
pyscf/gto/basis/dzp_dunning.py
pyscf/gto/basis/dzvp.dat
pyscf/gto/basis/dzvp2.dat
pyscf/gto/basis/faegre_dz.py
pyscf/gto/basis/heavy-aug-cc-pvdz-jkfit.dat
pyscf/gto/basis/heavy-aug-cc-pvdz-ri.dat
pyscf/gto/basis/heavy-aug-cc-pvtz-jkfit.dat
pyscf/gto/basis/heavy-aug-cc-pvtz-ri.dat
pyscf/gto/basis/iglo3.py
pyscf/gto/basis/lanl08.dat
pyscf/gto/basis/lanl2dz.dat
pyscf/gto/basis/lanl2tz.dat
pyscf/gto/basis/ma-def2-qzvp.dat
pyscf/gto/basis/ma-def2-qzvpp.dat
pyscf/gto/basis/ma-def2-svp.dat
pyscf/gto/basis/ma-def2-svpp.dat
pyscf/gto/basis/ma-def2-tzvp.dat
pyscf/gto/basis/ma-def2-tzvpp.dat
pyscf/gto/basis/minao.py
pyscf/gto/basis/parse_bfd_pp.py
pyscf/gto/basis/parse_cp2k.py
pyscf/gto/basis/parse_cp2k_pp.py
pyscf/gto/basis/parse_gaussian.py
pyscf/gto/basis/parse_molpro.py
pyscf/gto/basis/parse_nwchem.py
pyscf/gto/basis/parse_nwchem_ecp.py
pyscf/gto/basis/pc-0.dat
pyscf/gto/basis/pc-1.dat
pyscf/gto/basis/pc-2.dat
pyscf/gto/basis/pc-3.dat
pyscf/gto/basis/pc-4.dat
pyscf/gto/basis/pcseg-0.dat
pyscf/gto/basis/pcseg-1.dat
pyscf/gto/basis/pcseg-2.dat
pyscf/gto/basis/pcseg-3.dat
pyscf/gto/basis/pcseg-4.dat
pyscf/gto/basis/pob-tzvp.dat
pyscf/gto/basis/pob-tzvpp.dat
pyscf/gto/basis/qzp-dkh.dat
pyscf/gto/basis/qzp.dat
pyscf/gto/basis/roos-dz.dat
pyscf/gto/basis/roos-tz.dat
pyscf/gto/basis/sap_grasp_large.dat
pyscf/gto/basis/sap_grasp_small.dat
pyscf/gto/basis/sarc-dkh2.dat
pyscf/gto/basis/sbkjc.dat
pyscf/gto/basis/sto-3g.dat
pyscf/gto/basis/sto-6g.dat
pyscf/gto/basis/stuttgart_dz.dat
pyscf/gto/basis/stuttgart_rsc.dat
pyscf/gto/basis/tzp-dkh.dat
pyscf/gto/basis/tzp.dat
pyscf/gto/basis/tzv.dat
pyscf/gto/basis/weigend_cfit.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV5Z.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV6Z.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVDZ.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVQZ.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVTZ.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV5Z.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV6Z.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVDZ.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVQZ.dat
pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVTZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV5Z.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV6Z.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVDZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVQZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVTZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV5Z.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV6Z.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVDZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVQZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVTZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pV5Z.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVDZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVQZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVTZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pV5Z.dat
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pyscf/pbc/gto/basis/gth-tzv2p-molopt.dat
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pyscf/pbc/gto/basis/gth-tzv2px-molopt.dat
pyscf/pbc/gto/basis/gth-tzvp-molopt.dat
pyscf/pbc/gto/basis/gth-tzvp.dat
pyscf/pbc/gto/basis/split_BASIS_MOLOPT.py
pyscf/pbc/gto/basis/split_GTH_BASIS_SETS.py
pyscf/pbc/gto/basis/split_HFX_BASIS.py
pyscf/pbc/gto/pseudo/__init__.py
pyscf/pbc/gto/pseudo/gth-blyp.dat
pyscf/pbc/gto/pseudo/gth-bp.dat
pyscf/pbc/gto/pseudo/gth-hcth120.dat
pyscf/pbc/gto/pseudo/gth-hcth407.dat
pyscf/pbc/gto/pseudo/gth-hf-rev.dat
pyscf/pbc/gto/pseudo/gth-hf.dat
pyscf/pbc/gto/pseudo/gth-olyp.dat
pyscf/pbc/gto/pseudo/gth-pade.dat
pyscf/pbc/gto/pseudo/gth-pbe.dat
pyscf/pbc/gto/pseudo/gth-pbesol.dat
pyscf/pbc/gto/pseudo/pp.py
pyscf/pbc/gto/pseudo/pp_int.py
pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.py
pyscf/pbc/gw/__init__.py
pyscf/pbc/gw/gw_slow.py
pyscf/pbc/gw/kgw_slow.py
pyscf/pbc/gw/kgw_slow_supercell.py
pyscf/pbc/gw/krgw_ac.py
pyscf/pbc/gw/krgw_cd.py
pyscf/pbc/gw/kugw_ac.py
pyscf/pbc/lib/__init__.py
pyscf/pbc/lib/arnoldi.py
pyscf/pbc/lib/chkfile.py
pyscf/pbc/lib/kpts.py
pyscf/pbc/lib/kpts_helper.py
pyscf/pbc/lib/ktensor.py
pyscf/pbc/lib/linalg_helper.py
pyscf/pbc/mp/__init__.py
pyscf/pbc/mp/kmp2.py
pyscf/pbc/mp/kmp2_ksymm.py
pyscf/pbc/mp/kmp2_stagger.py
pyscf/pbc/mp/kump2.py
pyscf/pbc/mp/mp2.py
pyscf/pbc/mpicc/__init__.py
pyscf/pbc/mpicc/kccsd_rhf.py
pyscf/pbc/mpicc/kintermediates_rhf.py
pyscf/pbc/mpicc/mpi_kpoint_helper.py
pyscf/pbc/mpitools/__init__.py
pyscf/pbc/mpitools/mpi.py
pyscf/pbc/mpitools/mpi_blksize.py
pyscf/pbc/mpitools/mpi_helper.py
pyscf/pbc/mpitools/mpi_load_balancer.py
pyscf/pbc/mpitools/mpi_pool.py
pyscf/pbc/scf/__init__.py
pyscf/pbc/scf/_response_functions.py
pyscf/pbc/scf/addons.py
pyscf/pbc/scf/chkfile.py
pyscf/pbc/scf/cphf.py
pyscf/pbc/scf/ghf.py
pyscf/pbc/scf/hf.py
pyscf/pbc/scf/kghf.py
pyscf/pbc/scf/kghf_ksymm.py
pyscf/pbc/scf/khf.py
pyscf/pbc/scf/khf_ksymm.py
pyscf/pbc/scf/krohf.py
pyscf/pbc/scf/kuhf.py
pyscf/pbc/scf/kuhf_ksymm.py
pyscf/pbc/scf/newton_ah.py
pyscf/pbc/scf/rohf.py
pyscf/pbc/scf/rsjk.py
pyscf/pbc/scf/scfint.py
pyscf/pbc/scf/stability.py
pyscf/pbc/scf/uhf.py
pyscf/pbc/symm/__init__.py
pyscf/pbc/symm/basis.py
pyscf/pbc/symm/geom.py
pyscf/pbc/symm/group.py
pyscf/pbc/symm/pyscf_spglib.py
pyscf/pbc/symm/space_group.py
pyscf/pbc/symm/symmetry.py
pyscf/pbc/symm/tables.py
pyscf/pbc/tddft/__init__.py
pyscf/pbc/tdscf/__init__.py
pyscf/pbc/tdscf/krhf.py
pyscf/pbc/tdscf/krks.py
pyscf/pbc/tdscf/kuhf.py
pyscf/pbc/tdscf/kuks.py
pyscf/pbc/tdscf/rhf.py
pyscf/pbc/tdscf/rks.py
pyscf/pbc/tdscf/uhf.py
pyscf/pbc/tdscf/uks.py
pyscf/pbc/tools/__init__.py
pyscf/pbc/tools/k2gamma.py
pyscf/pbc/tools/lattice.py
pyscf/pbc/tools/make_test_cell.py
pyscf/pbc/tools/pbc.py
pyscf/pbc/tools/print_funcs.py
pyscf/pbc/tools/pyscf_ase.py
pyscf/pbc/tools/pywannier90.py
pyscf/pbc/tools/tril.py
pyscf/pbc/x2c/__init__.py
pyscf/pbc/x2c/sfx2c1e.py
pyscf/pbc/x2c/x2c1e.py
pyscf/qmmm/__init__.py
pyscf/qmmm/itrf.py
pyscf/qmmm/mm_mole.py
pyscf/scf/__init__.py
pyscf/scf/_response_functions.py
pyscf/scf/_vhf.py
pyscf/scf/addons.py
pyscf/scf/atom_hf.py
pyscf/scf/atom_hf_pp.py
pyscf/scf/atom_ks.py
pyscf/scf/chkfile.py
pyscf/scf/cphf.py
pyscf/scf/dhf.py
pyscf/scf/diis.py
pyscf/scf/dispersion.py
pyscf/scf/ghf.py
pyscf/scf/ghf_symm.py
pyscf/scf/hf.py
pyscf/scf/hf_symm.py
pyscf/scf/jk.py
pyscf/scf/rohf.py
pyscf/scf/stability.py
pyscf/scf/stability_slow.py
pyscf/scf/ucphf.py
pyscf/scf/uhf.py
pyscf/scf/uhf_symm.py
pyscf/sgx/__init__.py
pyscf/sgx/sgx.py
pyscf/sgx/sgx_jk.py
pyscf/solvent/__init__.py
pyscf/solvent/_attach_solvent.py
pyscf/solvent/cosmors.py
pyscf/solvent/ddcosmo.py
pyscf/solvent/ddpcm.py
pyscf/solvent/pcm.py
pyscf/solvent/pol_embed.py
pyscf/solvent/smd.py
pyscf/solvent/smd_experiment.py
pyscf/solvent/grad/__init__.py
pyscf/solvent/grad/ddcosmo_grad.py
pyscf/solvent/grad/ddcosmo_tdscf_grad.py
pyscf/solvent/grad/pcm.py
pyscf/solvent/grad/smd.py
pyscf/solvent/grad/smd_experiment.py
pyscf/solvent/hessian/__init__.py
pyscf/solvent/hessian/pcm.py
pyscf/solvent/hessian/smd.py
pyscf/solvent/hessian/smd_experiment.py
pyscf/soscf/__init__.py
pyscf/soscf/ciah.py
pyscf/soscf/newton_ah.py
pyscf/symm/Dmatrix.py
pyscf/symm/__init__.py
pyscf/symm/addons.py
pyscf/symm/basis.py
pyscf/symm/cg.py
pyscf/symm/geom.py
pyscf/symm/msym.py
pyscf/symm/param.py
pyscf/symm/sph.py
pyscf/tddft/__init__.py
pyscf/tdscf/__init__.py
pyscf/tdscf/_lr_eig.py
pyscf/tdscf/dhf.py
pyscf/tdscf/dks.py
pyscf/tdscf/ghf.py
pyscf/tdscf/gks.py
pyscf/tdscf/rhf.py
pyscf/tdscf/rks.py
pyscf/tdscf/uhf.py
pyscf/tdscf/uks.py
pyscf/tools/__init__.py
pyscf/tools/c60struct.py
pyscf/tools/chgcar.py
pyscf/tools/chkfile_util.py
pyscf/tools/cubegen.py
pyscf/tools/dump_mat.py
pyscf/tools/fcidump.py
pyscf/tools/finite_diff.py
pyscf/tools/mo_mapping.py
pyscf/tools/molden.py
pyscf/tools/qcschema.py
pyscf/tools/ring.py
pyscf/tools/wfn_format.py
pyscf/x2c/__init__.py
pyscf/x2c/_response_functions.py
pyscf/x2c/dft.py
pyscf/x2c/newton_ah.py
pyscf/x2c/sfx2c1e.py
pyscf/x2c/sfx2c1e_grad.py
pyscf/x2c/sfx2c1e_hess.py
pyscf/x2c/stability.py
pyscf/x2c/tdscf.py
pyscf/x2c/x2c.py