CHANGELOG
LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
pyscf/__config__.py
pyscf/__init__.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/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/cc/__init__.py
pyscf/cc/_ccsd.py
pyscf/cc/addons.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/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/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/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/uks.py
pyscf/dft/uks_symm.py
pyscf/dft/vxc.py
pyscf/dft/xc.py
pyscf/dft/xcfun.py
pyscf/extras/__init__.py
pyscf/extras/mbd/__init__.py
pyscf/extras/mbd/_mbd.py
pyscf/extras/mbd/mbd.py
pyscf/extras/mbd/vdw_param.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/berny_solver.py
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/mp2.py
pyscf/grad/rhf.py
pyscf/grad/rks.py
pyscf/grad/rohf.py
pyscf/grad/roks.py
pyscf/grad/tdrhf.py
pyscf/grad/tdrhf_slow.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/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-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/def2-qzvp-jfit.dat
pyscf/gto/basis/def2-qzvp-jkfit.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-jfit.dat
pyscf/gto/basis/def2-qzvpp-jkfit.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-jfit.dat
pyscf/gto/basis/def2-svp-jkfit.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-jfit.dat
pyscf/gto/basis/def2-tzvp-jkfit.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-jfit.dat
pyscf/gto/basis/def2-tzvpp-jkfit.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/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/qzp-dkh.dat
pyscf/gto/basis/qzp.dat
pyscf/gto/basis/roos-dz.dat
pyscf/gto/basis/roos-tz.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/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
pyscf/gto/basis/pople-basis/6-311+Gss.dat
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
pyscf/gto/basis/pople-basis/6-311G-polarization-3p.dat
pyscf/gto/basis/pople-basis/6-311G-polarization-d.dat
pyscf/gto/basis/pople-basis/6-311G-polarization-f.dat
pyscf/gto/basis/pople-basis/6-311G-polarization-p.dat
pyscf/gto/basis/pople-basis/6-311G.dat
pyscf/gto/basis/pople-basis/6-311Gs.dat
pyscf/gto/basis/pople-basis/6-311Gss.dat
pyscf/gto/basis/pople-basis/6-31G-diffuse.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-2d.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-2p.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-3d.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-3p.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-d.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-f.dat
pyscf/gto/basis/pople-basis/6-31G-polarization-p.dat
pyscf/gto/basis/pople-basis/6-31G.dat
pyscf/gto/basis/pople-basis/6-31Gs.dat
pyscf/gto/basis/pople-basis/6-31Gss.dat
pyscf/gw/__init__.py
pyscf/gw/gw.py
pyscf/hci/__init__.py
pyscf/hci/hci.py
pyscf/hessian/__init__.py
pyscf/hessian/rhf.py
pyscf/hessian/rks.py
pyscf/hessian/uhf.py
pyscf/hessian/uks.py
pyscf/lib/__init__.py
pyscf/lib/chkfile.py
pyscf/lib/diis.py
pyscf/lib/linalg_helper.py
pyscf/lib/logger.py
pyscf/lib/misc.py
pyscf/lib/numpy_helper.py
pyscf/lib/parameters.py
pyscf/lib/tblis_einsum.py
pyscf/lo/__init__.py
pyscf/lo/boys.py
pyscf/lo/edmiston.py
pyscf/lo/iao.py
pyscf/lo/ibo.py
pyscf/lo/nao.py
pyscf/lo/orth.py
pyscf/lo/pipek.py
pyscf/mcscf/__init__.py
pyscf/mcscf/addons.py
pyscf/mcscf/avas.py
pyscf/mcscf/casci.py
pyscf/mcscf/casci_symm.py
pyscf/mcscf/chkfile.py
pyscf/mcscf/df.py
pyscf/mcscf/dmet_cas.py
pyscf/mcscf/mc1step.py
pyscf/mcscf/mc1step_symm.py
pyscf/mcscf/mc2step.py
pyscf/mcscf/mc_ao2mo.py
pyscf/mcscf/newton_casscf.py
pyscf/mcscf/newton_casscf_symm.py
pyscf/mcscf/ucasci.py
pyscf/mcscf/umc1step.py
pyscf/mcscf/umc2step.py
pyscf/mcscf/umc_ao2mo.py
pyscf/mp/__init__.py
pyscf/mp/dfmp2.py
pyscf/mp/gmp2.py
pyscf/mp/mp2.py
pyscf/mp/mp2f12_slow.py
pyscf/mp/ump2.py
pyscf/mrpt/__init__.py
pyscf/mrpt/nevpt2.py
pyscf/pbc/__init__.py
pyscf/pbc/ao2mo/__init__.py
pyscf/pbc/ao2mo/eris.py
pyscf/pbc/cc/__init__.py
pyscf/pbc/cc/ccsd.py
pyscf/pbc/cc/kccsd.py
pyscf/pbc/cc/kccsd_rhf.py
pyscf/pbc/cc/kccsd_t.py
pyscf/pbc/cc/kccsd_t_rhf.py
pyscf/pbc/cc/kintermediates.py
pyscf/pbc/cc/kintermediates_rhf.py
pyscf/pbc/ci/__init__.py
pyscf/pbc/ci/cisd.py
pyscf/pbc/df/__init__.py
pyscf/pbc/df/aft.py
pyscf/pbc/df/aft_ao2mo.py
pyscf/pbc/df/aft_jk.py
pyscf/pbc/df/df.py
pyscf/pbc/df/df_ao2mo.py
pyscf/pbc/df/df_jk.py
pyscf/pbc/df/fft.py
pyscf/pbc/df/fft_ao2mo.py
pyscf/pbc/df/fft_jk.py
pyscf/pbc/df/fft_multi_grids.py
pyscf/pbc/df/ft_ao.py
pyscf/pbc/df/incore.py
pyscf/pbc/df/mdf.py
pyscf/pbc/df/mdf_ao2mo.py
pyscf/pbc/df/mdf_jk.py
pyscf/pbc/df/outcore.py
pyscf/pbc/dft/__init__.py
pyscf/pbc/dft/cdft.py
pyscf/pbc/dft/gen_grid.py
pyscf/pbc/dft/krks.py
pyscf/pbc/dft/kroks.py
pyscf/pbc/dft/kuks.py
pyscf/pbc/dft/numint.py
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pyscf/pbc/gto/__init__.py
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pyscf/pbc/gto/cell.py
pyscf/pbc/gto/ecp.py
pyscf/pbc/gto/eval_gto.py
pyscf/pbc/gto/basis/__init__.py
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pyscf/pbc/gto/basis/gth-aug-qzv3p.dat
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pyscf/pbc/gto/basis/gth-cc-dzvp.dat
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pyscf/pbc/gto/basis/gth-dzv.dat
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pyscf/pbc/gto/basis/gth-dzvp.dat
pyscf/pbc/gto/basis/gth-qzv2p.dat
pyscf/pbc/gto/basis/gth-qzv3p.dat
pyscf/pbc/gto/basis/gth-szv-molopt-sr-q9.dat
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pyscf/pbc/gto/basis/gth-szv-molopt.dat
pyscf/pbc/gto/basis/gth-szv.dat
pyscf/pbc/gto/basis/gth-szvp-molopt-sr-q9.dat
pyscf/pbc/gto/basis/gth-tzv2p-molopt.dat
pyscf/pbc/gto/basis/gth-tzv2p.dat
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/parse_cp2k.py
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.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/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/lib/__init__.py
pyscf/pbc/lib/arnoldi.py
pyscf/pbc/lib/chkfile.py
pyscf/pbc/lib/kpts_helper.py
pyscf/pbc/lib/linalg_helper.py
pyscf/pbc/mp/__init__.py
pyscf/pbc/mp/kmp2.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/addons.py
pyscf/pbc/scf/chkfile.py
pyscf/pbc/scf/ghf.py
pyscf/pbc/scf/hf.py
pyscf/pbc/scf/kghf.py
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/scfint.py
pyscf/pbc/scf/stability.py
pyscf/pbc/scf/uhf.py
pyscf/pbc/tddft/__init__.py
pyscf/pbc/tdscf/__init__.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/lattice.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
pyscf/pbc/x2c/sfx2c1e.py
pyscf/prop/__init__.py
pyscf/prop/freq/__init__.py
pyscf/prop/freq/rhf.py
pyscf/prop/freq/rks.py
pyscf/prop/freq/uhf.py
pyscf/prop/freq/uks.py
pyscf/prop/gtensor/__init__.py
pyscf/prop/gtensor/dhf.py
pyscf/prop/gtensor/uhf.py
pyscf/prop/gtensor/uks.py
pyscf/prop/hfc/__init__.py
pyscf/prop/hfc/dhf.py
pyscf/prop/hfc/uhf.py
pyscf/prop/hfc/uks.py
pyscf/prop/nmr/__init__.py
pyscf/prop/nmr/dhf.py
pyscf/prop/nmr/rhf.py
pyscf/prop/nmr/rks.py
pyscf/prop/nmr/uhf.py
pyscf/prop/nmr/uks.py
pyscf/prop/ssc/__init__.py
pyscf/prop/ssc/dhf.py
pyscf/prop/ssc/rhf.py
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pyscf/prop/ssc/uhf.py
pyscf/prop/ssc/uks.py
pyscf/prop/zfs/__init__.py
pyscf/prop/zfs/uhf.py
pyscf/qmmm/__init__.py
pyscf/qmmm/itrf.py
pyscf/rt/__init__.py
pyscf/rt/tdfields.py
pyscf/rt/tdscf.py
pyscf/scf/__init__.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
pyscf/scf/diis.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/newton_ah.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/scf/x2c.py
pyscf/solvent/__init__.py
pyscf/solvent/ddcosmo.py
pyscf/solvent/ddcosmo_grad.py
pyscf/solvent/ddpcm.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
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/mo_mapping.py
pyscf/tools/molden.py
pyscf/tools/rhf_newtonraphson.py
pyscf/tools/ring.py
pyscf/tools/wfn_format.py
pyscf/x2c/__init__.py
pyscf/x2c/sfx2c1e.py
pyscf/x2c/sfx2c1e_grad.py
pyscf/x2c/sfx2c1e_hess.py
pyscf/x2c/x2c.py