CHANGELOG
LICENSE
MANIFEST.in
NOTICE
README.md
setup.cfg
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_ao2mo.py
pyscf/adc/uadc.py
pyscf/adc/uadc_ao2mo.py
pyscf/agf2/__init__.py
pyscf/agf2/_agf2.py
pyscf/agf2/aux.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/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/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_slow.py
pyscf/cc/ccsd_t_rdm_slow.py
pyscf/cc/ccsd_t_slow.py
pyscf/cc/dfccsd.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/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/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/rhf.py
pyscf/df/grad/rks.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/__init__.py
pyscf/dft/dks.py
pyscf/dft/gen_grid.py
pyscf/dft/gen_libxc_param.py
pyscf/dft/gen_xcfun_param.py
pyscf/dft/gks.py
pyscf/dft/gks_symm.py
pyscf/dft/libxc.py
pyscf/dft/numint.py
pyscf/dft/r_numint.py
pyscf/dft/radi.py
pyscf/dft/rks.py
pyscf/dft/rks_symm.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/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_symm.py
pyscf/fci/direct_uhf.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/cisd.py
pyscf/grad/dhf.py
pyscf/grad/lagrange.py
pyscf/grad/mp2.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.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/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-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-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-pvtz-jkfit.dat
pyscf/gto/basis/iglo3.py
pyscf/gto/basis/lanl08.dat
pyscf/gto/basis/lanl2dz.dat
pyscf/gto/basis/lanl2tz.dat
pyscf/gto/basis/minao.py
pyscf/gto/basis/parse_bfd_pp.py
pyscf/gto/basis/parse_gaussian.py
pyscf/gto/basis/parse_molpro.py
pyscf/gto/basis/parse_nwchem.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/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
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVDZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVQZ.dat
pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVTZ.dat
pyscf/gto/basis/f12-basis/aug-cc-pV5Z-OptRI.dat
pyscf/gto/basis/f12-basis/aug-cc-pVDZ-OptRI.dat
pyscf/gto/basis/f12-basis/aug-cc-pVQZ-OptRI.dat
pyscf/gto/basis/f12-basis/aug-cc-pVTZ-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pCVDZ-F12-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pCVQZ-F12-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pCVTZ-F12-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pV5Z-F12.dat
pyscf/gto/basis/f12-basis/cc-pV5Z-F12rev2.dat
pyscf/gto/basis/f12-basis/cc-pVDZ-F12-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pVDZ-F12-nZ.dat
pyscf/gto/basis/f12-basis/cc-pVDZ-F12rev2.dat
pyscf/gto/basis/f12-basis/cc-pVQZ-F12-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pVQZ-F12-nZ.dat
pyscf/gto/basis/f12-basis/cc-pVQZ-F12rev2.dat
pyscf/gto/basis/f12-basis/cc-pVTZ-F12-OptRI.dat
pyscf/gto/basis/f12-basis/cc-pVTZ-F12-nZ.dat
pyscf/gto/basis/f12-basis/cc-pVTZ-F12rev2.dat
pyscf/gto/basis/pople-basis/3-21++G.dat
pyscf/gto/basis/pople-basis/3-21++Gs.dat
pyscf/gto/basis/pople-basis/3-21G-diffuse.dat
pyscf/gto/basis/pople-basis/3-21G-polarization.dat
pyscf/gto/basis/pople-basis/3-21G.dat
pyscf/gto/basis/pople-basis/3-21Gs.dat
pyscf/gto/basis/pople-basis/4-31G.dat
pyscf/gto/basis/pople-basis/6-31++G.dat
pyscf/gto/basis/pople-basis/6-31++Gs.dat
pyscf/gto/basis/pople-basis/6-31++Gss.dat
pyscf/gto/basis/pople-basis/6-31+G.dat
pyscf/gto/basis/pople-basis/6-31+Gs.dat
pyscf/gto/basis/pople-basis/6-31+Gss.dat
pyscf/gto/basis/pople-basis/6-311++G.dat
pyscf/gto/basis/pople-basis/6-311++Gs.dat
pyscf/gto/basis/pople-basis/6-311++Gss.dat
pyscf/gto/basis/pople-basis/6-311+G.dat
pyscf/gto/basis/pople-basis/6-311+Gs.dat
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pyscf/gto/basis/pople-basis/6-311G-diffuse.dat
pyscf/gto/basis/pople-basis/6-311G-polarization-2d.dat
pyscf/gto/basis/pople-basis/6-311G-polarization-2p.dat
pyscf/gto/basis/pople-basis/6-311G-polarization-3d.dat
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pyscf/gto/basis/pople-basis/6-31G-polarization-3d.dat
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pyscf/gto/basis/pople-basis/6-31G-polarization-d.dat
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pyscf/gto/basis/pople-basis/6-31Gs.dat
pyscf/gto/basis/pople-basis/6-31Gss.dat
pyscf/gw/__init__.py
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pyscf/hessian/__init__.py
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pyscf/lib/libagf2.so
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pyscf/lib/libcc.so
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pyscf/lib/libcvhf.so
pyscf/lib/libdft.so
pyscf/lib/libfci.so
pyscf/lib/libmcscf.so
pyscf/lib/libnp_helper.so
pyscf/lib/libpbc.so
pyscf/lib/libri.so
pyscf/lib/libxc_itrf.so
pyscf/lib/libxcfun_itrf.so
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pyscf/mcscf/PiOS.py
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pyscf/mcscf/casci.py
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pyscf/mcscf/chkfile.py
pyscf/mcscf/df.py
pyscf/mcscf/dmet_cas.py
pyscf/mcscf/mc1step.py
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pyscf/mcscf/mc2step.py
pyscf/mcscf/mc_ao2mo.py
pyscf/mcscf/newton_casscf.py
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pyscf/mcscf/ucasci.py
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pyscf/mp/__init__.py
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pyscf/pbc/df/__init__.py
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pyscf/pbc/df/df.py
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pyscf/pbc/df/ft_ao.py
pyscf/pbc/df/incore.py
pyscf/pbc/df/mdf.py
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pyscf/pbc/df/mdf_jk.py
pyscf/pbc/df/outcore.py
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pyscf/pbc/dft/krks.py
pyscf/pbc/dft/krkspu.py
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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
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pyscf/pbc/gto/pseudo/gth-hf.dat
pyscf/pbc/gto/pseudo/gth-olyp.dat
pyscf/pbc/gto/pseudo/gth-pade.dat
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pyscf/pbc/gto/pseudo/gth-pbesol.dat
pyscf/pbc/gto/pseudo/parse_cp2k.py
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
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pyscf/pbc/gw/kgw_slow.py
pyscf/pbc/gw/kgw_slow_supercell.py
pyscf/pbc/gw/krgw_ac.py
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pyscf/pbc/lib/__init__.py
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pyscf/pbc/lib/linalg_helper.py
pyscf/pbc/mp/__init__.py
pyscf/pbc/mp/kmp2.py
pyscf/pbc/mp/kump2.py
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pyscf/pbc/mpicc/__init__.py
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pyscf/pbc/mpicc/mpi_kpoint_helper.py
pyscf/pbc/mpitools/__init__.py
pyscf/pbc/mpitools/mpi.py
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pyscf/pbc/mpitools/mpi_helper.py
pyscf/pbc/mpitools/mpi_load_balancer.py
pyscf/pbc/mpitools/mpi_pool.py
pyscf/pbc/scf/__init__.py
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pyscf/pbc/scf/hf.py
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pyscf/pbc/scf/khf.py
pyscf/pbc/scf/krohf.py
pyscf/pbc/scf/kuhf.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
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pyscf/pbc/tddft/__init__.py
pyscf/pbc/tdscf/__init__.py
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pyscf/pbc/tdscf/krhf_slow.py
pyscf/pbc/tdscf/krhf_slow_gamma.py
pyscf/pbc/tdscf/krhf_slow_supercell.py
pyscf/pbc/tdscf/krks.py
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pyscf/pbc/tdscf/proxy.py
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pyscf/pbc/tdscf/rks.py
pyscf/pbc/tdscf/uhf.py
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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/pyscf_ase.py
pyscf/pbc/tools/pywannier90.py
pyscf/pbc/tools/tril.py
pyscf/pbc/x2c/__init__.py
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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/chkfile.py
pyscf/scf/cphf.py
pyscf/scf/dhf.py
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pyscf/scf/hf.py
pyscf/scf/hf_symm.py
pyscf/scf/jk.py
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pyscf/scf/stability.py
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pyscf/sgx/__init__.py
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pyscf/solvent/__init__.py
pyscf/solvent/_attach_solvent.py
pyscf/solvent/_ddcosmo_tdscf_grad.py
pyscf/solvent/ddcosmo.py
pyscf/solvent/ddcosmo_grad.py
pyscf/solvent/ddpcm.py
pyscf/solvent/pol_embed.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/param.py
pyscf/symm/sph.py
pyscf/tddft/__init__.py
pyscf/tdscf/__init__.py
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pyscf/tdscf/proxy.py
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pyscf/tools/__init__.py
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pyscf/tools/chgcar.py
pyscf/tools/chkfile_util.py
pyscf/tools/cubegen.py
pyscf/tools/dump_mat.py
pyscf/tools/fcidump.py
pyscf/tools/mo_mapping.py
pyscf/tools/molden.py
pyscf/tools/ring.py
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pyscf/x2c/__init__.py
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pyscf/x2c/sfx2c1e_grad.py
pyscf/x2c/sfx2c1e_hess.py
pyscf/x2c/x2c.py