Copyrights and Licenses Information

path	start	end	what	value
python-pyscf/python-pyscf.spec	21	21	license	apache-2.0
python-pyscf/pyscf-2.4.0/LICENSE	1	201	license	apache-2.0
python-pyscf/pyscf-2.4.0/setup.py	4	14	license	apache-2.0
python-pyscf/pyscf-2.4.0/setup.py	25	25	license	apache-2.0
python-pyscf/pyscf-2.4.0/setup.py	48	48	license	apache-2.0
python-pyscf/pyscf-2.4.0/examples/local_orb/nlocal.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/examples/local_orb/pmloc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/examples/local_orb/ulocal.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/dfadc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/radc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_amplitudes.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_amplitudes.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_approx_trans_mom.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_dfadc_N2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_outcore_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_outcore_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_N2_radc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_N2_radc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_N2_radc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_dfadc_OH.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_N2_uadc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_N2_uadc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_N2_uadc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_outcore_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_outcore_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_P_uadc_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_P_uadc_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_P_uadc_ip_cvs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/_agf2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/aux_space.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/chempot.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/dfragf2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/dfuagf2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/mpi_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/ragf2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/ragf2_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/uagf2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/uagf2_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_c_agf2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_dfragf2_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_dfuagf2_beh.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_ragf2_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_ragf2_slow_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_uagf2_beh.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_uagf2_slow_beh.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/nrr_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/r_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/semi_incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/bz_nr.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_init.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_nrr_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_r_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_semi_incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/_ccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/bccd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_rdm_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t_lambda_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t_rdm_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/dfccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/eom_gccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/eom_rccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/eom_uccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/gintermediates.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/momgfccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd_t_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/rccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/rccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/rccsd_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/rintermediates.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uintermediates.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/uintermediates_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_2e.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_bz.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_ccd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_ccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_ccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_dfccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_eom_gccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_eom_rccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_eom_uccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_fno.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_gccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_gccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_gccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_qcisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_rccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_rccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_uccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_uccsd_lambda.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_uccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/cisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/gcisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/ucisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/test/test_cisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/test/test_gcisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/ci/test/test_ucisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/data/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/data/elements.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/data/gyro.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/data/nist.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/data/nucprop.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/data/radii.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/df_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/r_incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/casdm2_util.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/casscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/rhf.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/rks.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/sacasscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/uhf.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/grad/uks.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/rhf.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/rks.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/uhf.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/uks.py	9	19	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df_hessian.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/dks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/gen_grid.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/gen_libxc_param.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/gen_xcfun_param.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/gks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/gks_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/libxc.py	4	14	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/numint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/numint2c.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/r_numint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/radi.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/rks_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/roks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/sap.py	4	26	license	bsd-new
python-pyscf/pyscf-2.4.0/pyscf/dft/sap_data.py	4	26	license	bsd-new
python-pyscf/pyscf-2.4.0/pyscf/dft/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/uks_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/xc_deriv.py	4	14	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/xcfun.py	4	14	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_dks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_gks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_grids.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_he.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_libxc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_numint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_numint2c.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_xc_deriv.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_xcfun.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/dft/xc/utils.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/eph_fd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/cistring.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_ep.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_nosym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin0.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin0_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin1.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin1_cyl_sym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin1_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/fci_dhf_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/fci_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_spin0.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_spin0_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_symm.py	1	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/spin_op.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_cistring.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_dhf_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_direct_nosym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_ep.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_selected_ci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin0.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin0_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin1.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin1_cyl_sym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin1_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin_op.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_symm_init_guess.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/berny_solver.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/geometric_solver.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test/test_berny_solver.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test/test_geometric_solver.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/casci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/casscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/ccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/ccsd_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/ccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/cisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/dhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/lagrange.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/mp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/rohf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/roks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/sacasscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/tdrhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/tdrks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/tduhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/tduks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/uccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/uccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/ucisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/ump2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_ccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_cisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_dhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_hf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_mp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_rohf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_roks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tdrhf_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tdrks_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tduhf_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tduks_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_ucisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_ump2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/cmd_args.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/ecp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/eval_gto.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/ft_ao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/mole.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/moleintor.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/pp_int.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_bfd_pp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_cp2k.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_cp2k_pp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_gaussian.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_molpro.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_nwchem.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_nwchem_ecp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_basis_parser.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_ecp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_eval_gto.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_ft_ao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_mole.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_moleintor.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_pp_int.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_tao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_ac.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_cd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_exact.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/rpa.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/ugw_ac.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/gw/urpa.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/thermo.py	8	18	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_thermo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/CMakeLists.txt.rpath	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/diis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/exceptions.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/linalg_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/logger.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/misc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/numpy_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/parameters.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/scipy_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/ragf2.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/ragf2.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/uagf2.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_ao2mo.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_ao2mo.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_incore.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_incore.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nrr_ao2mo.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/r_ao2mo.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/r_ao2mo.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/restore_eri.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/test/test_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/ccsd_grad.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/ccsd_pack.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/ccsd_t.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/uccsd_t.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/CxLebedevGrid.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/grid_basis.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/grid_basis.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/libxc_itrf.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/nr_numint.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/nr_numint_sparse.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/numint_uniform_grid.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/r_numint.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/xc_deriv.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/xcfun_itrf.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/deriv1.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/deriv2.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fastexp.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fastexp.c	21	42	license	bsd-new
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_grids_int2c.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_int2c.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_int2e.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_nr_3c.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_r_3c.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_r_4c.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/ft_ao.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/ft_ao.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/ft_ao_deriv.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/grid_ao_drv.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/grid_ao_drv.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/gto.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/nr_ecp.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/nr_ecp_deriv.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/test/test_ecp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/test/test_gridao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_4pdm.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_contract.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_contract_nosym.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_rdm.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_string.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/nevpt_contract.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/select_ci.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/condense.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/np_helper.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/np_helper.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/npdot.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/omp_reduce.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/pack_tril.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/transpose.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/cint2e.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/cint3c2e.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/fill_ints.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/fill_ints_sr.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/ft_ao.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/grid_ao.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/inner_dot.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/nr_direct.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/nr_ecp.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/optimizer.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/optimizer.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/pbc.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/transform_mo.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ri/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/ri/r_df_incore.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_diis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_linalg_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_misc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_numpy_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_scipy_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/CMakeLists.txt	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/cvhf.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/fblas.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/fill_nr_s8.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/hessian_screen.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_direct.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_direct.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_direct_dot.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_incore.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_sgx_direct.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/optimizer.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/optimizer.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/r_direct_dot.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/r_direct_dot.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/r_direct_o1.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/rah_direct_dot.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/rha_direct_dot.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/rkb_screen.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/time_rev.c	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/time_rev.h	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/test/test_nr_direct.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/boys.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/cholesky.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/edmiston.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/iao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/ibo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/nao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/orth.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/pipek.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/vvo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_cholesky.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_iao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_ibo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_localizer.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_nao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_orth.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_vvo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/avas.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/casci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/casci_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/dmet_cas.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc1step.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc1step_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc2step.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/newton_casscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/newton_casscf_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/PiOS.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/ucasci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/umc1step.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/umc2step.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/umc_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_avas.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_bz.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_bz_df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_c2h4.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_casci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_mc1step.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_mcao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_n2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_n2_df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_newton_casscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_ucasci.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_umc1step.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/distributions.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/integrators.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_distributions.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_NVTBerendson.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_prop.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_velocverlet.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/dfgmp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/dfmp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/dfmp2_native.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/dfump2_native.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/gmp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/mp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/mp2f12_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/ump2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_dfmp2_native.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_dfump2_native.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_f12.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_gmp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_mp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_ump2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mrpt/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mrpt/nevpt2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/mrpt/test/test_nevpt2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/dfadc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf_amplitudes.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_ground_state_energy.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ea_highcost.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ip_highcost.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/ao2mo/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/ao2mo/eris.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/ccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_ghf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_rhf_ea.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_rhf_ip.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_rhf_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_t.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_t_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_t_rhf_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates_rhf_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kuccsd_rdm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kccsd_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kgccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_krccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_krccsd_gamma.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kuccsd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/cisd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/kcis_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/aft.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/aft_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/aft_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/df_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/df_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/fft.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/fft_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/fft_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/ft_ao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/gdf_builder.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/mdf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/mdf_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/mdf_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf_builder.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_aft.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_aft_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_aft_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_band.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_df.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_df_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_df_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_fft.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_ft_ao.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_gdf_builder.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_incore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf_builder.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_outcore.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_1.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_ao2mo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_builder.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_scf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/cdft.py	1	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/gen_grid.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/gks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kgks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krks_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krkspu.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krkspu_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kroks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kuks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kuks_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kukspu.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kukspu_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/multigrid.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/numint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/numint2c.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/roks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_gamma_vs_ks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_gen_grid.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_gks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_kgks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_krks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_krks_ksym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_krkspu.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_kuks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_kukspu.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_multigrid.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_numint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_sampling.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/eph/eph_fd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/geomopt/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/geomopt/geometric_solver.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/krhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/krks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/kuhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/kuks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_krhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_krks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_kuhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_kuks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/_pbcintor.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/cell.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/ecp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/eval_gto.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/split_BASIS_MOLOPT.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/split_GTH_BASIS_SETS.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/split_HFX_BASIS.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/pp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/pp_int.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/test/test_pp.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/test/test_cell.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/test/test_rcut.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/krgw_ac.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/krgw_cd.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/kugw_ac.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/arnoldi.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/kpts.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/kpts_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/ktensor.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/linalg_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/test/test_kpts.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/test/test_kpts_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kmp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kmp2_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kmp2_stagger.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kump2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/mp2.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_dm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_kpoint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_kpoint_stagger.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_ksym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_padding.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_scs.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/kccsd_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/kintermediates_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/mpi_kpoint_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_blksize.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_helper.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_load_balancer.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_pool.py	4	14	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/_response_functions.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/cphf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/ghf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/hf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kghf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kghf_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/khf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/khf_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/krohf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kuhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kuhf_ksymm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/newton_ah.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/rohf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/rsjk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/scfint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/stability.py	1	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_band.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_hf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_khf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_khf_ksym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_newton.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_rohf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_rsjk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_scfint.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_stability.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/basis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/geom.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/group.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/pyscf_spglib.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/space_group.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/symmetry.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/tables.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/test/test_basis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/test/test_spg.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tddft/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/kuhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/kuks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kuhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kuks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/k2gamma.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/lattice.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/make_test_cell.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/pbc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/pyscf_ase.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/pywannier90.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/tril.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/test/test_k2gamma.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/test/test_pbc.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/sfx2c1e.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/x2c1e.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/test/test_x2c.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/qmmm/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/qmmm/itrf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/qmmm/mm_mole.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/qmmm/test/test_grad_mm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/qmmm/test/test_itrf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/_response_functions.py	1	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/_vhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/addons.py	4	14	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/atom_hf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/atom_ks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/chkfile.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/cphf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/dhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/diis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/ghf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/ghf_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/hf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/hf_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/rohf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/stability.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/stability_slow.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/ucphf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/uhf_symm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_bz.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_dhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_diis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_ghf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_h2o.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_h2o_vdz.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_he.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_stability.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_vhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/sgx/sgx.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/sgx/sgx_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/sgx/test/test_sgx.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/sgx/test/test_sgx_jk.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/_attach_solvent.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/_ddcosmo_tdscf_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/ddcosmo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/ddcosmo_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/ddpcm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/pcm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/pol_embed.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/grad/pcm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddcosmo.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddcosmo_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddpcm.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_pcm.py	3	14	license	gpl-3.0-plus
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_pcm_grad.py	3	14	license	gpl-3.0-plus
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_pol_embed.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/soscf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/soscf/ciah.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/soscf/newton_ah.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/soscf/test/test_newton_ah.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/basis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/cg.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/Dmatrix.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/geom.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/msym.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/param.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/sph.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_addons.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_basis.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_Dmatrix.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_geom.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_sph.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tddft/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/dhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/dks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/ghf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/gks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/rhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/rks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/uhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/uks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tddks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tdgks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tdrhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tdrks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tduhf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tduks.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/c60struct.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/chgcar.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/chkfile_util.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/cubegen.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/dump_mat.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/fcidump.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/mo_mapping.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/molden.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/ring.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/wfn_format.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_cubegen.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_fcidump.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_mo_mapping.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_molden.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/__init__.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/_response_functions.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/dft.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/newton_ah.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/sfx2c1e.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/sfx2c1e_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/sfx2c1e_hess.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/stability.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/tdscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/x2c.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_dft.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_tdscf.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_x2c.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_x2c_grad.py	3	13	license	apache-2.0
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_x2c_hess.py	3	13	license	apache-2.0

File Information

path	type	name	extension	date	size	sha1	md5	files_count	mime_type	file_type	programming_language	is_binary	is_text	is_archive	is_media	is_source	is_script
python-pyscf	directory
python-pyscf/pyscf-2.1.0-rpath.patch	file
python-pyscf/pyscf-2.4.0-SPECPARTS	directory
python-pyscf/pyscf-2.4.0.tar.gz	file
python-pyscf/python-pyscf.spec	file
python-pyscf/README.md	file
python-pyscf/sources	file
python-pyscf/pyscf-2.4.0	directory
python-pyscf/pyscf-2.4.0/.codecov.yml	file
python-pyscf/pyscf-2.4.0/.coveragerc	file
python-pyscf/pyscf-2.4.0/.flake8	file
python-pyscf/pyscf-2.4.0/.style.yapf	file
python-pyscf/pyscf-2.4.0/CHANGELOG	file
python-pyscf/pyscf-2.4.0/CONTRIBUTING.md	file
python-pyscf/pyscf-2.4.0/FEATURES	file
python-pyscf/pyscf-2.4.0/LICENSE	file
python-pyscf/pyscf-2.4.0/MANIFEST.in	file
python-pyscf/pyscf-2.4.0/NOTICE	file
python-pyscf/pyscf-2.4.0/README.md	file
python-pyscf/pyscf-2.4.0/setup.cfg	file
python-pyscf/pyscf-2.4.0/setup.py	file
python-pyscf/pyscf-2.4.0/.github	directory
python-pyscf/pyscf-2.4.0/.github/FUNDING.yml	file
python-pyscf/pyscf-2.4.0/.github/workflows	directory
python-pyscf/pyscf-2.4.0/.github/workflows/ci.yml	file
python-pyscf/pyscf-2.4.0/.github/workflows/lint.yml	file
python-pyscf/pyscf-2.4.0/.github/workflows/publish.yml	file
python-pyscf/pyscf-2.4.0/.github/workflows/release_info.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/release_tag.yml	file
python-pyscf/pyscf-2.4.0/.github/workflows/run_ci.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/run_tests.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/ci_linux	directory
python-pyscf/pyscf-2.4.0/.github/workflows/ci_linux/build_pyscf.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/ci_linux/deps_apt.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/ci_linux/python_deps.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/ci_macos	directory
python-pyscf/pyscf-2.4.0/.github/workflows/ci_macos/build_pyscf.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/ci_macos/deps_apt.sh	file
python-pyscf/pyscf-2.4.0/.github/workflows/ci_macos/python_deps.sh	file
python-pyscf/pyscf-2.4.0/conda	directory
python-pyscf/pyscf-2.4.0/conda/build.sh	file
python-pyscf/pyscf-2.4.0/conda/conda_build_config.yaml	file
python-pyscf/pyscf-2.4.0/conda/meta.yaml	file
python-pyscf/pyscf-2.4.0/doc_legacy	directory
python-pyscf/pyscf-2.4.0/doc_legacy/Makefile	file
python-pyscf/pyscf-2.4.0/doc_legacy/logo	directory
python-pyscf/pyscf-2.4.0/doc_legacy/logo/logo-32x32.png	file
python-pyscf/pyscf-2.4.0/doc_legacy/logo/logo-64x64.png	file
python-pyscf/pyscf-2.4.0/doc_legacy/logo/pyscf-logo-inkscape.svg	file
python-pyscf/pyscf-2.4.0/doc_legacy/logo/pyscf-logo.png	file
python-pyscf/pyscf-2.4.0/doc_legacy/source	directory
python-pyscf/pyscf-2.4.0/doc_legacy/source/advanced.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/ao2mo.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/benchmark.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/cc.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/ci.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/code-rule.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/conf.py	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/df.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/dft.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/dmrgscf.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/fci.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/fciqmcscf.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/grad.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/gto.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/hessian.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/index.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/install.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/lib.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/lo.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/mcscf.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/mrpt.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/overview.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/qmmm.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/scf.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/symm.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/tddft.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/tools.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/tutorial.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/version.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao	directory
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/comp_spatial_dens.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/tddft_iter.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/tddft_tem.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples	directory
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/ase.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/C60_org.fdf	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/calc_polarizability.py	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/create_qmmd.sh	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/qmd_C60.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/script_pyscf_ase.py	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/script_raman_pyscf.py	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/siesta_C60.fdf	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/siesta_C60_thermal.fdf	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/submit_jobs.py	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/nao/examples/xyz2fdf.py	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc	directory
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/cc.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/df.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/dft.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/gto.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/mix_mol.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/scf.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/source/pbc/tools.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/whatsnew	directory
python-pyscf/pyscf-2.4.0/doc_legacy/whatsnew/1.2.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/whatsnew/1.3.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/whatsnew/1.4.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/whatsnew/1.5.rst	file
python-pyscf/pyscf-2.4.0/doc_legacy/whatsnew/1.6.rst	file
python-pyscf/pyscf-2.4.0/docker	directory
python-pyscf/pyscf-2.4.0/docker/Dockerfile	file
python-pyscf/pyscf-2.4.0/docker/conda-env	directory
python-pyscf/pyscf-2.4.0/docker/conda-env/build-conda.sh	file
python-pyscf/pyscf-2.4.0/docker/conda-env/Dockerfile	file
python-pyscf/pyscf-2.4.0/docker/conda-env/README.md	file
python-pyscf/pyscf-2.4.0/docker/pypa-env	directory
python-pyscf/pyscf-2.4.0/docker/pypa-env/build-wheels.sh	file
python-pyscf/pyscf-2.4.0/docker/pypa-env/Dockerfile	file
python-pyscf/pyscf-2.4.0/docker/pypa-env/Dockerfile-1.7	file
python-pyscf/pyscf-2.4.0/docker/pypa-env/Dockerfile-2.0-blas	file
python-pyscf/pyscf-2.4.0/docker/pypa-env/Dockerfile-2.0-openblas	file
python-pyscf/pyscf-2.4.0/docker/pypa-env/Dockerfile-2.1-openblas	file
python-pyscf/pyscf-2.4.0/docker/pypa-env/README.md	file
python-pyscf/pyscf-2.4.0/examples	directory
python-pyscf/pyscf-2.4.0/examples/0-readme.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced	directory
python-pyscf/pyscf-2.4.0/examples/1-advanced/002-input_script.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced/018-dmrg_casscf_for_feporph.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced/030-transition_dipole.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced/031-density.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced/031-MEP.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced/032-virial-ratio.py	file
python-pyscf/pyscf-2.4.0/examples/1-advanced/033-constrained_dft.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark	directory
python-pyscf/pyscf-2.4.0/examples/2-benchmark/benchmarking_utils.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/bz.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/c60.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/ccsd_iteration.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/fci_iteration.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/fock_multigrid.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/n2.py	file
python-pyscf/pyscf-2.4.0/examples/2-benchmark/atomic_configuration	directory
python-pyscf/pyscf-2.4.0/examples/2-benchmark/atomic_configuration/atom_ecp.py	file
python-pyscf/pyscf-2.4.0/examples/adc	directory
python-pyscf/pyscf-2.4.0/examples/adc/01-closed_shell.py	file
python-pyscf/pyscf-2.4.0/examples/adc/02-open_shell.py	file
python-pyscf/pyscf-2.4.0/examples/adc/03-closed_shell_different_setup.py	file
python-pyscf/pyscf-2.4.0/examples/adc/04-open_shell_different_setup.py	file
python-pyscf/pyscf-2.4.0/examples/adc/05-outcore.py	file
python-pyscf/pyscf-2.4.0/examples/adc/06-dfadc.py	file
python-pyscf/pyscf-2.4.0/examples/agf2	directory
python-pyscf/pyscf-2.4.0/examples/agf2/00-simple_agf2.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/01-simple_uagf2.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/02-dfagf2.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/03-photoemission_spectra.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/04-restart.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/05-agf2_moments.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/06-adc2_solver.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/07-scs_agf2.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/08-frozen_core.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/09-mpi_dfragf2.py	file
python-pyscf/pyscf-2.4.0/examples/agf2/10-dyson_orbitals.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo	directory
python-pyscf/pyscf-2.4.0/examples/ao2mo/00-mo_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/01-outcore.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/04-dirac_hf_mo_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/10-diff_orbs_for_ijkl.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/11-ump2.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/20-eri_grad_hess.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/21-spin_orbit_coupling.py	file
python-pyscf/pyscf-2.4.0/examples/ao2mo/22-rkb_no_pair_ints.py	file
python-pyscf/pyscf-2.4.0/examples/cc	directory
python-pyscf/pyscf-2.4.0/examples/cc/00-simple_ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/00-simple_ccsd_t.py	file
python-pyscf/pyscf-2.4.0/examples/cc/01-density_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/cc/01-lambda.py	file
python-pyscf/pyscf-2.4.0/examples/cc/10-ao_direct_ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/11-frozen_core.py	file
python-pyscf/pyscf-2.4.0/examples/cc/12-reuse_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/cc/13-standalone_ccsd_t.py	file
python-pyscf/pyscf-2.4.0/examples/cc/14-ccsd_diis.py	file
python-pyscf/pyscf-2.4.0/examples/cc/15-incore_mo_ccsd_t.py	file
python-pyscf/pyscf-2.4.0/examples/cc/20-ip_ea_eom_ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/21-dfccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/22-fnoccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/24-tailored-ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/25-renormalized-ccsd_t.py	file
python-pyscf/pyscf-2.4.0/examples/cc/31-remove_linear_dep.py	file
python-pyscf/pyscf-2.4.0/examples/cc/32-restart.py	file
python-pyscf/pyscf-2.4.0/examples/cc/40-ccsd_custom_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/cc/41-ccsd_custom_hamiltonian_noscf.py	file
python-pyscf/pyscf-2.4.0/examples/cc/42-as_casci_fcisolver.py	file
python-pyscf/pyscf-2.4.0/examples/cc/43-ccd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/50-simple_momgfccsd.py	file
python-pyscf/pyscf-2.4.0/examples/cc/51-momgfccsd_hermiticity.py	file
python-pyscf/pyscf-2.4.0/examples/cc/52-momgfccsd_moment_input.py	file
python-pyscf/pyscf-2.4.0/examples/cc/53-momgfccsd_weight_threshold.py	file
python-pyscf/pyscf-2.4.0/examples/cc/54-momgfccsd_self_energy.py	file
python-pyscf/pyscf-2.4.0/examples/ci	directory
python-pyscf/pyscf-2.4.0/examples/ci/00-simple_cisd.py	file
python-pyscf/pyscf-2.4.0/examples/ci/01-density_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/ci/20-from_fci.py	file
python-pyscf/pyscf-2.4.0/examples/ci/32-wfn_overlap.py	file
python-pyscf/pyscf-2.4.0/examples/df	directory
python-pyscf/pyscf-2.4.0/examples/df/00-with_df.py	file
python-pyscf/pyscf-2.4.0/examples/df/01-auxbasis.py	file
python-pyscf/pyscf-2.4.0/examples/df/10-access_df_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/df/11-access_df_tensor.py	file
python-pyscf/pyscf-2.4.0/examples/df/11-get_j_io_free.py	file
python-pyscf/pyscf-2.4.0/examples/df/40-precompute_df_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/df/41-df_integrals_gradients.py	file
python-pyscf/pyscf-2.4.0/examples/df/42-overwrite_get_jk.py	file
python-pyscf/pyscf-2.4.0/examples/dft	directory
python-pyscf/pyscf-2.4.0/examples/dft/00-simple_dft.py	file
python-pyscf/pyscf-2.4.0/examples/dft/02-gks.py	file
python-pyscf/pyscf-2.4.0/examples/dft/11-grid_scheme.py	file
python-pyscf/pyscf-2.4.0/examples/dft/12-camb3lyp.py	file
python-pyscf/pyscf-2.4.0/examples/dft/13-rsh_dft.py	file
python-pyscf/pyscf-2.4.0/examples/dft/14-collinear_dks.py	file
python-pyscf/pyscf-2.4.0/examples/dft/14-collinear_gks.py	file
python-pyscf/pyscf-2.4.0/examples/dft/24-custom_xc_functional.py	file
python-pyscf/pyscf-2.4.0/examples/dft/24-define_xc_functional.py	file
python-pyscf/pyscf-2.4.0/examples/dft/30-ao_value_on_grid.py	file
python-pyscf/pyscf-2.4.0/examples/dft/31-xc_value_on_grid.py	file
python-pyscf/pyscf-2.4.0/examples/dft/32-broken_symmetry_dft.py	file
python-pyscf/pyscf-2.4.0/examples/dft/32-xcfun_as_default.py	file
python-pyscf/pyscf-2.4.0/examples/dft/33-nlc_functionals.py	file
python-pyscf/pyscf-2.4.0/examples/eph	directory
python-pyscf/pyscf-2.4.0/examples/eph/00-simple_eph.py	file
python-pyscf/pyscf-2.4.0/examples/eph/01-finite_difference_eph.py	file
python-pyscf/pyscf-2.4.0/examples/fci	directory
python-pyscf/pyscf-2.4.0/examples/fci/00-simple_fci.py	file
python-pyscf/pyscf-2.4.0/examples/fci/01-given_h1e_h2e.py	file
python-pyscf/pyscf-2.4.0/examples/fci/02-selected_ci.py	file
python-pyscf/pyscf-2.4.0/examples/fci/03-cylindrical_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/fci/03-given_complex_h1e_h2e.py	file
python-pyscf/pyscf-2.4.0/examples/fci/10-spin.py	file
python-pyscf/pyscf-2.4.0/examples/fci/11-large_ci.py	file
python-pyscf/pyscf-2.4.0/examples/fci/12-multiple_roots.py	file
python-pyscf/pyscf-2.4.0/examples/fci/13-wfn_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/fci/14-density_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/fci/15-FCI_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/fci/30-h6_scan.py	file
python-pyscf/pyscf-2.4.0/examples/fci/31-apply_2nd_quantized_op.py	file
python-pyscf/pyscf-2.4.0/examples/fci/32-wfn_overlap.py	file
python-pyscf/pyscf-2.4.0/examples/fci/33-rotate_wfn.py	file
python-pyscf/pyscf-2.4.0/examples/fci/34-wavefunction_value_in_real_space.py	file
python-pyscf/pyscf-2.4.0/examples/fci/35-transition_density_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/fci/36-determinants_basis_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt	directory
python-pyscf/pyscf-2.4.0/examples/geomopt/01-geomeTRIC.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/01-pyberny.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/02-as_pyscf_method.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/10-with_qmmm.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/11-with_ghost_atom.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/12-excited_states.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/12-mcscf_excited_states.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/13-ccsd_t.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/14-with_solvent.py	file
python-pyscf/pyscf-2.4.0/examples/geomopt/20-callback.py	file
python-pyscf/pyscf-2.4.0/examples/grad	directory
python-pyscf/pyscf-2.4.0/examples/grad/01-scf_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/02-dft_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/03-mp2_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/04-cisd_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/05-ccsd_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/06-tddft_gradients.py	file
python-pyscf/pyscf-2.4.0/examples/grad/10-excited_state_cisd_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/11-excited_state_casci_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/12-excited_state_casscf_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/13-state_average_casci_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/14-state_average_casscf_grad.py	file
python-pyscf/pyscf-2.4.0/examples/grad/16-scan_force.py	file
python-pyscf/pyscf-2.4.0/examples/gto	directory
python-pyscf/pyscf-2.4.0/examples/gto/00-input_mole.py	file
python-pyscf/pyscf-2.4.0/examples/gto/01-input_geometry.py	file
python-pyscf/pyscf-2.4.0/examples/gto/02-dump_input.py	file
python-pyscf/pyscf-2.4.0/examples/gto/03-ghost_atom.py	file
python-pyscf/pyscf-2.4.0/examples/gto/04-input_basis.py	file
python-pyscf/pyscf-2.4.0/examples/gto/05-input_ecp.py	file
python-pyscf/pyscf-2.4.0/examples/gto/06-load_mol_from_chkfile.py	file
python-pyscf/pyscf-2.4.0/examples/gto/07-nucmod.py	file
python-pyscf/pyscf-2.4.0/examples/gto/09-apply_scf.py	file
python-pyscf/pyscf-2.4.0/examples/gto/10-atom_info.py	file
python-pyscf/pyscf-2.4.0/examples/gto/11-basis_info.py	file
python-pyscf/pyscf-2.4.0/examples/gto/12-serialization.py	file
python-pyscf/pyscf-2.4.0/examples/gto/13-symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/gto/20-ao_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/gto/20-ao_integrals_sph_to_spinor.py	file
python-pyscf/pyscf-2.4.0/examples/gto/20-soc_ao_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/gto/20-soc_ecp.py	file
python-pyscf/pyscf-2.4.0/examples/gto/21-concatenate_molecules.py	file
python-pyscf/pyscf-2.4.0/examples/gto/22-range_separated_coulomb.py	file
python-pyscf/pyscf-2.4.0/examples/gto/23-orbitals_cart2sph.py	file
python-pyscf/pyscf-2.4.0/examples/gto/24-ao_value_on_grid.py	file
python-pyscf/pyscf-2.4.0/examples/gto/25-multipole-integrals.py	file
python-pyscf/pyscf-2.4.0/examples/gto/30-read_molpro_orb.py	file
python-pyscf/pyscf-2.4.0/examples/gto/31-basis_set_exchange.py	file
python-pyscf/pyscf-2.4.0/examples/gto/h_sto3g.dat	file
python-pyscf/pyscf-2.4.0/examples/gw	directory
python-pyscf/pyscf-2.4.0/examples/gw/00-simple_gw.py	file
python-pyscf/pyscf-2.4.0/examples/gw/01-gw_cd.py	file
python-pyscf/pyscf-2.4.0/examples/gw/02-gw_exact.py	file
python-pyscf/pyscf-2.4.0/examples/gw/10-custom_screening.py	file
python-pyscf/pyscf-2.4.0/examples/gw/31-pbc_slow.py	file
python-pyscf/pyscf-2.4.0/examples/hessian	directory
python-pyscf/pyscf-2.4.0/examples/hessian/01-scf_hessian.py	file
python-pyscf/pyscf-2.4.0/examples/hessian/10-thermochemistry.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb	directory
python-pyscf/pyscf-2.4.0/examples/local_orb/01-pop_with_meta_lowdin.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/01-pop_with_nao.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/02-pop_with_iao.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/03-split_localization.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/04-ibo_benzene_cubegen.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/05-ibo_periodic_diamond_cubegen.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/06-vvo_livvo_water_cubegen.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/07-pipek_mezey.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/08-cholesky.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/10-modify_valence_space_for_meta_lowdin.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/40-hubbard_model_PM_localization.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/nlocal.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/pmloc.py	file
python-pyscf/pyscf-2.4.0/examples/local_orb/ulocal.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf	directory
python-pyscf/pyscf-2.4.0/examples/mcscf/00-simple_casci.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/00-simple_casscf.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/01-for_expensive_fci.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/02-cas_space_spin.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/03-natural_orbital.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/04-density_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/10-define_cas_space.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/11-casscf_with_uhf_uks.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/12-c2_triplet_from_singlet_hf.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/13-load_chkfile.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/13-restart.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/14-project_init_guess.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/15-state_average.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/15-state_specific.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/15-transition_dm.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/16-density_fitting.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/17-approx_orbital_hessian.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/18-o2_spatial_spin_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/18-spatial_spin_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/19-frozen_orbital.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/20-change_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/21-active_space_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/21-nosymhf_then_symcasscf.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/22-x2c.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/23-local_spin.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/24-callback.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/34-init_guess_localization.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/40-customizing_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/41-mcscf_custom_df_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/41-state_average.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/41-state_average_custom_fci.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/42-compare_cas_space.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/43-avas.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/43-dmet_cas.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/43-PiOS-C8H10.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/44-mcscf_active_space_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/50-casscf_then_dmrgscf.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/50-casscf_with_selected_ci.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/50-cornell_shci_casscf.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/50-dmrgscf_with_block.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/51-o2_triplet_by_various_fci.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/60-uhf_based_ucasscf.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/70-casscf_optimize_scheduler.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/80-apc.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/30-hf_scan	directory
python-pyscf/pyscf-2.4.0/examples/mcscf/30-hf_scan/hf-scan-ref.txt	file
python-pyscf/pyscf-2.4.0/examples/mcscf/30-hf_scan/hf-scan-triplet-ref.txt	file
python-pyscf/pyscf-2.4.0/examples/mcscf/30-hf_scan/hf-scan-triplet.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/30-hf_scan/hf-scan.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/31-cr2_scan	directory
python-pyscf/pyscf-2.4.0/examples/mcscf/31-cr2_scan/cr2-scan-ref.txt	file
python-pyscf/pyscf-2.4.0/examples/mcscf/31-cr2_scan/cr2-scan.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/32-beh2_scan	directory
python-pyscf/pyscf-2.4.0/examples/mcscf/32-beh2_scan/BeH2-scan.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/32-beh2_scan/BeH2-scan_ref.txt	file
python-pyscf/pyscf-2.4.0/examples/mcscf/33-make_init_guess	directory
python-pyscf/pyscf-2.4.0/examples/mcscf/33-make_init_guess/18-dmet_cas_for_feporph.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/61-rcas_vs_ucas	directory
python-pyscf/pyscf-2.4.0/examples/mcscf/61-rcas_vs_ucas/o2-scan.py	file
python-pyscf/pyscf-2.4.0/examples/mcscf/61-rcas_vs_ucas/o2-scan_ref.txt	file
python-pyscf/pyscf-2.4.0/examples/md	directory
python-pyscf/pyscf-2.4.0/examples/md/00-simple_nve.py	file
python-pyscf/pyscf-2.4.0/examples/md/01-set_init_veloc.py	file
python-pyscf/pyscf-2.4.0/examples/md/02-use_callback.py	file
python-pyscf/pyscf-2.4.0/examples/md/03-mb_initial_veloc.py	file
python-pyscf/pyscf-2.4.0/examples/md/04-mb_nvt_berendson.py	file
python-pyscf/pyscf-2.4.0/examples/misc	directory
python-pyscf/pyscf-2.4.0/examples/misc/02-chkfile.py	file
python-pyscf/pyscf-2.4.0/examples/misc/30-macro_call_in_background.py	file
python-pyscf/pyscf-2.4.0/examples/mp	directory
python-pyscf/pyscf-2.4.0/examples/mp/00-simple_mp2.py	file
python-pyscf/pyscf-2.4.0/examples/mp/10-dfmp2.py	file
python-pyscf/pyscf-2.4.0/examples/mp/11-dfmp2-density.py	file
python-pyscf/pyscf-2.4.0/examples/mp/12-dfump2-natorbs.py	file
python-pyscf/pyscf-2.4.0/examples/mp/42-omp2.py	file
python-pyscf/pyscf-2.4.0/examples/mpi	directory
python-pyscf/pyscf-2.4.0/examples/mpi/00-pbc_df.py	file
python-pyscf/pyscf-2.4.0/examples/mrpt	directory
python-pyscf/pyscf-2.4.0/examples/mrpt/41-for_state_average.py	file
python-pyscf/pyscf-2.4.0/examples/mrpt/02-cr2_nevpt2	directory
python-pyscf/pyscf-2.4.0/examples/mrpt/02-cr2_nevpt2/cr2-scan-ref.txt	file
python-pyscf/pyscf-2.4.0/examples/mrpt/02-cr2_nevpt2/cr2-scan.py	file
python-pyscf/pyscf-2.4.0/examples/nmr	directory
python-pyscf/pyscf-2.4.0/examples/nmr/crco6-nr-msc.py	file
python-pyscf/pyscf-2.4.0/examples/pbc	directory
python-pyscf/pyscf-2.4.0/examples/pbc/00-input_cell.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/04-input_basis.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/05-input_pp.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/06-input_ke_cutoff.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/09-band_ase.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/09-init_from_ase.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/09-talk_to_ase.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/10-gamma_point_scf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/11-gamma_point_all_electron_scf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/12-gamma_point_post_hf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/20-k_points_scf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/20-k_points_scf_ksymm.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/21-k_points_all_electron_scf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/21-k_points_all_electron_x2c1e_scf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/22-k_points_ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/22-k_points_mp2.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/22-k_points_mp2_ksymm.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/22-k_points_mp2_stagger.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/22-k_points_tddft.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/23-smearing.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/24-k_points_vs_gamma.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/25-k_points_mpi_ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/26-linear_dep.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/27-multigrid.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/28-charged_system.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/29-eom_ccsd_Ta.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/30-ao_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/30-ao_value_on_grid.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/30-mo_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/30-overlap_periodic_cell.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/31-low_dimensional_pbc.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/31-pbc_0D_as_mol.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/32-graphene.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/33-soc_integrals.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/34-pm_localization.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/35-gaussian_density_fit.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/35-range_separated_density_fit.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/36-ccsd_level_shift.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/40-custom_gdf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/40-customize_kpts_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/41-pbc1d_real_space_sum.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/42-k2gamma.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/43-k_point_ccsd_ksymm.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/44-k_point_eom_ccsd_ghf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/46-k_point_eom_ccsd_rhf.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/47-pywannier90.py	file
python-pyscf/pyscf-2.4.0/examples/pbc/48-k_point_adc.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm	directory
python-pyscf/pyscf-2.4.0/examples/qmmm/00-hf.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/01-dft.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/02-mcscf.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/03-ccsd.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/04-cisd.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/05-mp2.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/06-tddft.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/10-x2c.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/11-newton.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/11-soscf.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/20-grad.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/22-with_solvent.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/30-force_on_mm_particles.py	file
python-pyscf/pyscf-2.4.0/examples/qmmm/31-gaussian_charge.py	file
python-pyscf/pyscf-2.4.0/examples/scf	directory
python-pyscf/pyscf-2.4.0/examples/scf/00-simple_hf.py	file
python-pyscf/pyscf-2.4.0/examples/scf/01-h2o.py	file
python-pyscf/pyscf-2.4.0/examples/scf/02-ghf.py	file
python-pyscf/pyscf-2.4.0/examples/scf/02-rohf_uhf.py	file
python-pyscf/pyscf-2.4.0/examples/scf/03-level_shift.py	file
python-pyscf/pyscf-2.4.0/examples/scf/04-dirac_hf.py	file
python-pyscf/pyscf-2.4.0/examples/scf/05-breit_gaunt.py	file
python-pyscf/pyscf-2.4.0/examples/scf/10-glycine.py	file
python-pyscf/pyscf-2.4.0/examples/scf/11-linear_dep.py	file
python-pyscf/pyscf-2.4.0/examples/scf/12-fast_newton.py	file
python-pyscf/pyscf-2.4.0/examples/scf/13-symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/scf/14-restart.py	file
python-pyscf/pyscf-2.4.0/examples/scf/15-initial_guess.py	file
python-pyscf/pyscf-2.4.0/examples/scf/16-h2_scan.py	file
python-pyscf/pyscf-2.4.0/examples/scf/17-stability.py	file
python-pyscf/pyscf-2.4.0/examples/scf/20-density_fitting.py	file
python-pyscf/pyscf-2.4.0/examples/scf/21-x2c.py	file
python-pyscf/pyscf-2.4.0/examples/scf/22-newton.py	file
python-pyscf/pyscf-2.4.0/examples/scf/23-decorate_scf.py	file
python-pyscf/pyscf-2.4.0/examples/scf/24-callback.py	file
python-pyscf/pyscf-2.4.0/examples/scf/24-tune_diis.py	file
python-pyscf/pyscf-2.4.0/examples/scf/30-scan_pes.py	file
python-pyscf/pyscf-2.4.0/examples/scf/31-cr_atom_rohf_tune_init_guess.py	file
python-pyscf/pyscf-2.4.0/examples/scf/31-v_atom_rohf.py	file
python-pyscf/pyscf-2.4.0/examples/scf/32-break_spin_symm.py	file
python-pyscf/pyscf-2.4.0/examples/scf/33-convert_to_dft.py	file
python-pyscf/pyscf-2.4.0/examples/scf/40-apply_electric_field.py	file
python-pyscf/pyscf-2.4.0/examples/scf/40-customizing_hamiltonian.py	file
python-pyscf/pyscf-2.4.0/examples/scf/41-hf_with_given_densityfit_ints.py	file
python-pyscf/pyscf-2.4.0/examples/scf/42-remove_linear_dep.py	file
python-pyscf/pyscf-2.4.0/examples/scf/43-custom_get_jk.py	file
python-pyscf/pyscf-2.4.0/examples/scf/44-soc_ecp.py	file
python-pyscf/pyscf-2.4.0/examples/scf/50-mom-deltaSCF.py	file
python-pyscf/pyscf-2.4.0/examples/scf/51-elecoup_mom.py	file
python-pyscf/pyscf-2.4.0/examples/scf/52-dynamically_control_level_shift.py	file
python-pyscf/pyscf-2.4.0/examples/scf/53-dynamic_sz.py	file
python-pyscf/pyscf-2.4.0/examples/scf/54-fractional_occupancy.py	file
python-pyscf/pyscf-2.4.0/examples/scf/55-overload_convergence_criteria.py	file
python-pyscf/pyscf-2.4.0/examples/scf/56-h2_symm_breaking.py	file
python-pyscf/pyscf-2.4.0/examples/scf/70-background_and_hot_tuning.py	file
python-pyscf/pyscf-2.4.0/examples/scf/71-patch_scf_kernel.py	file
python-pyscf/pyscf-2.4.0/examples/scf/glycine.xyz	file
python-pyscf/pyscf-2.4.0/examples/sgx	directory
python-pyscf/pyscf-2.4.0/examples/sgx/00-simple_sgx.py	file
python-pyscf/pyscf-2.4.0/examples/sgx/01-pscreen_large_mol.py	file
python-pyscf/pyscf-2.4.0/examples/sgx/a12.xyz	file
python-pyscf/pyscf-2.4.0/examples/solvent	directory
python-pyscf/pyscf-2.4.0/examples/solvent/00-scf_with_ddcosmo.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/01-casscf_with_ddcosmo.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/02-casci_with_ddcosmo.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/03-ccsd_with_ddcosmo.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/04-pe_potfile_from_pyframe.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/04-scf_with_pe.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/05-pcm.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/20-state_specific_casci.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/21-tddft_equilibrium_solvation.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/21-tddft_geomopt.py	file
python-pyscf/pyscf-2.4.0/examples/solvent/30-custom_solvent_cavity.py	file
python-pyscf/pyscf-2.4.0/examples/symm	directory
python-pyscf/pyscf-2.4.0/examples/symm/30-guess_symmetry.py	file
python-pyscf/pyscf-2.4.0/examples/symm/31-symmetrize_space.py	file
python-pyscf/pyscf-2.4.0/examples/symm/32-symmetrize_natural_orbital.py	file
python-pyscf/pyscf-2.4.0/examples/symm/33-lz_adaption.py	file
python-pyscf/pyscf-2.4.0/examples/symm/34-msym.py	file
python-pyscf/pyscf-2.4.0/examples/tddft	directory
python-pyscf/pyscf-2.4.0/examples/tddft/00-simple_tddft.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/01-nto_analysis.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/02-tddft_for_camb3lyp.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/03-tddft_dks.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/04-tddft_missing_roots.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/21-matrix_A_B.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/22-density.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/30-change_xc_grids.py	file
python-pyscf/pyscf-2.4.0/examples/tddft/31-energy_transfer_coupling_matrix.py	file
python-pyscf/pyscf-2.4.0/examples/tools	directory
python-pyscf/pyscf-2.4.0/examples/tools/01-fcidump.py	file
python-pyscf/pyscf-2.4.0/examples/tools/02-molden.py	file
python-pyscf/pyscf-2.4.0/examples/tools/03-print_mo_and_dm.py	file
python-pyscf/pyscf-2.4.0/examples/tools/04-analyze_local_orbitals.py	file
python-pyscf/pyscf-2.4.0/examples/tools/05-cubegen.py	file
python-pyscf/pyscf-2.4.0/examples/tools/06-chgcar.py	file
python-pyscf/pyscf-2.4.0/examples/tools/11-davidson_eigh.py	file
python-pyscf/pyscf-2.4.0/examples/tools/12-einsum.py	file
python-pyscf/pyscf-2.4.0/examples/tools/jmol_script.spt	file
python-pyscf/pyscf-2.4.0/examples/x2c	directory
python-pyscf/pyscf-2.4.0/examples/x2c/02-basis_for_x.py	file
python-pyscf/pyscf-2.4.0/examples/x2c/03-x2c_ghf.py	file
python-pyscf/pyscf-2.4.0/examples/x2c/10-picture_change.py	file
python-pyscf/pyscf-2.4.0/pyscf	directory
python-pyscf/pyscf-2.4.0/pyscf/__all__.py	file
python-pyscf/pyscf-2.4.0/pyscf/__config__.py	file
python-pyscf/pyscf-2.4.0/pyscf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/post_scf.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc	directory
python-pyscf/pyscf-2.4.0/pyscf/adc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/dfadc.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/radc.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_amplitudes.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/radc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_amplitudes.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/uadc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test	directory
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc	directory
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_approx_trans_mom.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_dfadc_N2.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_outcore_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_H2O_radc_outcore_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_N2_radc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_N2_radc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_radc/test_N2_radc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc	directory
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_dfadc_OH.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_N2_uadc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_N2_uadc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_N2_uadc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_outcore_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_OH_uadc_outcore_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_P_uadc_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_P_uadc_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/adc/test/test_uadc/test_P_uadc_ip_cvs.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2	directory
python-pyscf/pyscf-2.4.0/pyscf/agf2/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/_agf2.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/aux_space.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/chempot.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/dfragf2.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/dfuagf2.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/mpi_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/ragf2.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/ragf2_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/uagf2.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/uagf2_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test	directory
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_c_agf2.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_dfragf2_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_dfuagf2_beh.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_ragf2_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_ragf2_slow_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_uagf2_beh.py	file
python-pyscf/pyscf-2.4.0/pyscf/agf2/test/test_uagf2_slow_beh.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo	directory
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/nrr_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/r_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/semi_incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test	directory
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/bz_nr.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_init.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_nrr_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_r_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/ao2mo/test/test_semi_incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc	directory
python-pyscf/pyscf-2.4.0/pyscf/cc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/_ccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/bccd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_rdm_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t_lambda_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t_rdm_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/ccsd_t_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/dfccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/eom_gccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/eom_rccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/eom_uccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gccsd_t_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/gintermediates.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/momgfccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/qcisd_t_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/rccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/rccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/rccsd_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/rintermediates.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uccsd_t_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uintermediates.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/uintermediates_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test	directory
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_2e.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_bz.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_ccd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_ccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_ccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_dfccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_eom_gccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_eom_rccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_eom_uccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_fno.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_gccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_gccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_gccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_momgfccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_qcisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_rccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_rccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_uccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_uccsd_lambda.py	file
python-pyscf/pyscf-2.4.0/pyscf/cc/test/test_uccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci	directory
python-pyscf/pyscf-2.4.0/pyscf/ci/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/cisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/gcisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/ucisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/test	directory
python-pyscf/pyscf-2.4.0/pyscf/ci/test/test_cisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/test/test_gcisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/ci/test/test_ucisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/data	directory
python-pyscf/pyscf-2.4.0/pyscf/data/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/data/elements.py	file
python-pyscf/pyscf-2.4.0/pyscf/data/gyro.py	file
python-pyscf/pyscf-2.4.0/pyscf/data/gyromagnetic_ratio.dat	file
python-pyscf/pyscf-2.4.0/pyscf/data/nist.py	file
python-pyscf/pyscf-2.4.0/pyscf/data/nuclear_g_factor.dat	file
python-pyscf/pyscf-2.4.0/pyscf/data/nucprop.py	file
python-pyscf/pyscf-2.4.0/pyscf/data/quadrupole_moment.txt	file
python-pyscf/pyscf-2.4.0/pyscf/data/radii.py	file
python-pyscf/pyscf-2.4.0/pyscf/data/solvents.dat	file
python-pyscf/pyscf-2.4.0/pyscf/df	directory
python-pyscf/pyscf-2.4.0/pyscf/df/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/df.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/df_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/r_incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad	directory
python-pyscf/pyscf-2.4.0/pyscf/df/grad/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/casdm2_util.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/casscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/rohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/roks.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/sacasscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/grad/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/hessian	directory
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/hessian/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test	directory
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df_hessian.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_df_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/df/test/test_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft	directory
python-pyscf/pyscf-2.4.0/pyscf/dft/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/dks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/gen_grid.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/gen_libxc_param.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/gen_xcfun_param.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/gks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/gks_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/libxc.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/numint.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/numint2c.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/r_numint.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/radi.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/rks_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/roks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/sap.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/sap_data.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/uks_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/xc_deriv.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/xcfun.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test	directory
python-pyscf/pyscf-2.4.0/pyscf/dft/test/dm_h4.npy	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_dks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_gks.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_grids.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_he.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_libxc.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_numint.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_numint2c.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_r_numint.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_xc_deriv.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/test/test_xcfun.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/xc	directory
python-pyscf/pyscf-2.4.0/pyscf/dft/xc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/dft/xc/utils.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph	directory
python-pyscf/pyscf-2.4.0/pyscf/eph/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/eph_fd.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/test	directory
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/eph/test/test_uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci	directory
python-pyscf/pyscf-2.4.0/pyscf/fci/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/cistring.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_ep.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_nosym.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin0.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin0_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin1.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin1_cyl_sym.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_spin1_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/direct_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/fci_dhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/fci_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_spin0.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_spin0_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/selected_ci_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/spin_op.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test	directory
python-pyscf/pyscf-2.4.0/pyscf/fci/test/spin_op_hamiltonian.h5	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_cistring.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_dhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_direct_nosym.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_ep.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_selected_ci.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin0.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin0_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin1.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin1_cyl_sym.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin1_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_spin_op.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_symm_init_guess.py	file
python-pyscf/pyscf-2.4.0/pyscf/fci/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt	directory
python-pyscf/pyscf-2.4.0/pyscf/geomopt/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/berny_solver.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/geometric_solver.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/log.ini	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test	directory
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test/test_berny_solver.py	file
python-pyscf/pyscf-2.4.0/pyscf/geomopt/test/test_geometric_solver.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad	directory
python-pyscf/pyscf-2.4.0/pyscf/grad/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/casci.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/casscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/ccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/ccsd_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/ccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/cisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/dhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/lagrange.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/mp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/rohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/roks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/sacasscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/tdrhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/tdrks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/tduhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/tduks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/uccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/uccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/ucisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/ump2.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test	directory
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_casci.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_casscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_ccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_cisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_dhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_mp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_rohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_roks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tdrhf_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tdrks_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tduhf_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_tduks_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_ucisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/grad/test/test_ump2.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/cmd_args.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/ecp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/eval_gto.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/ft_ao.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/mole.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/moleintor.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/pp_int.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/adzp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ahlrichs_cfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ano.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aqzp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/atzp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pv5z-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pv5z-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pV5Z-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pv5z-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pv5z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pV5Z_MP2FIT.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdpdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdz-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pVDZ-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdzp-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvdzp-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvqz-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pVQZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvqz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pVQZ-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvqz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvqz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pVQZ_MP2FIT.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvtz-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pVTZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvtz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pVTZ-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvtz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pvtz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwcv5z-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwcv5z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwcvdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwCVQZ-DK.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwCVQZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwcvqz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwCVTZ-DK.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwCVTZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwcvtz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-cc-pwCVTZ_MP2FIT.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pc-0.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pc-1.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pc-2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pc-3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pc-4.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pcseg-0.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pcseg-1.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pcseg-2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pcseg-3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/aug-pcseg-4.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/bfd_pp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/bfd_v5z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/bfd_vdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/bfd_vqz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/bfd_vtz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/bse.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/Burkatzi-Filippi-Dolg-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pCV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pCV6Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pCVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pCVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pCVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pv5z-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pv5z-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pv5z-pp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pv5z-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pv5z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pV5Z_MP2FIT.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdpdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdz-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pVDZ-PP-NR.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdz-pp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvdz_fit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvqz-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pVQZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvqz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvqz-pp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvqz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvqz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pVQZ_MP2FIT.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvtz-dk.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pVTZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvtz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pVTZ-PP-NR.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvtz-pp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvtz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvtz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pvtz_fit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCV5Z-DK.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCV5Z-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVDZ-DK.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVDZ-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVQZ-DK.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVQZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVQZ-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVTZ-DK.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVTZ-DK3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVTZ-PP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/cc-pwCVTZ_MP2FIT.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/crenbl.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/crenbs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/crystal-cc-pvdz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvp-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvpd.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvpp-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvpp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvppd-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-qzvppd.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-svp-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-svp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-svpd-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-svpd.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvp-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvpd-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvpd.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvpp-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvpp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvppd-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-tzvppd.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-universal-jfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/def2-universal-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/demon_cfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/DgaussA1_dft_cfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/DgaussA1_dft_xfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/DgaussA2_dft_cfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/DgaussA2_dft_xfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall_dz.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall_qz.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall_tz.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dzp-dkh.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dzp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dzp_dunning.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dzvp2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/faegre_dz.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/heavy-aug-cc-pvdz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/heavy-aug-cc-pvdz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/heavy-aug-cc-pvtz-jkfit.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/heavy-aug-cc-pvtz-ri.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/iglo3.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/lanl08.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/lanl2dz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/lanl2tz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/minao.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_bfd_pp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_ccECP.sh	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_cp2k.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_cp2k_pp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_gaussian.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_molpro.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_nwchem.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/parse_nwchem_ecp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pc-0.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pc-1.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pc-2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pc-3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pc-4.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pcseg-0.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pcseg-1.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pcseg-2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pcseg-3.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pcseg-4.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pob-tzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pob-tzvpp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/qzp-dkh.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/qzp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/roos-dz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/roos-tz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/sarc-dkh2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/sbkjc.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/sto-3g.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/sto-6g.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/stuttgart_dz.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/stuttgart_rsc.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/tzp-dkh.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/tzp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/tzv.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV6Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV6Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV6Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV6Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pV5Z.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVDZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVQZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVTZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_2zp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_3zp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_4zp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_aae2z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_aae3z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_aae4z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_acv2z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_acv3z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_acv4z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_ae2z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_ae3z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_ae4z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_av2z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_av3z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_av4z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_cv2z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_cv3z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_cv4z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_v2z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_v3z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/dyall-basis/dyall_v4z.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/aug-cc-pV5Z-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/aug-cc-pVDZ-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/aug-cc-pVQZ-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/aug-cc-pVTZ-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pCVDZ-F12-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pCVQZ-F12-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pCVTZ-F12-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pV5Z-F12.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pV5Z-F12rev2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVDZ-F12-nZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVDZ-F12-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVDZ-F12rev2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVQZ-F12-nZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVQZ-F12-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVQZ-F12rev2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVTZ-F12-nZ.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVTZ-F12-OptRI.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/f12-basis/cc-pVTZ-F12rev2.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/3-21++G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/3-21++Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/3-21G-diffuse.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/3-21G-polarization.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/3-21G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/3-21Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/4-31G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31++G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31++Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31++Gss.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31+G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31+Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31+Gss.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311++G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311++Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311++Gss.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311+G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311+Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311+Gss.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-diffuse.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-2d.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-2p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-3d.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-3p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-d.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-f.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G-polarization-p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-311Gss.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-diffuse.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-2d.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-2p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-3d.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-3p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-d.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-f.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G-polarization-p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31G.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31Gs.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/pople-basis/6-31Gss.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS10MDFSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS28MDFSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS28MWBSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS46MDFSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS60MDFSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS60MWBSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS78MDFSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS92MDFBQSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/basis/soecp/ECPDS92MDFBSO.dat	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test	directory
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_basis_parser.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_ecp.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_eval_gto.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_ft_ao.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_mole.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_moleintor.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_pp_int.py	file
python-pyscf/pyscf-2.4.0/pyscf/gto/test/test_tao.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw	directory
python-pyscf/pyscf-2.4.0/pyscf/gw/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_ac.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_cd.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_exact.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/gw_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/rpa.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/ugw_ac.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/urpa.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/test	directory
python-pyscf/pyscf-2.4.0/pyscf/gw/test/test_gw.py	file
python-pyscf/pyscf-2.4.0/pyscf/gw/test/test_ugw.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian	directory
python-pyscf/pyscf-2.4.0/pyscf/hessian/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/thermo.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/test	directory
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_thermo.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/hessian/test/test_uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/_runme_to_fix_dylib_osx10.11.sh	file
python-pyscf/pyscf-2.4.0/pyscf/lib/_runme_to_remove_rpath.sh	file
python-pyscf/pyscf-2.4.0/pyscf/lib/chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/CMakeLists.txt.rpath	file
python-pyscf/pyscf-2.4.0/pyscf/lib/config.h.in	file
python-pyscf/pyscf-2.4.0/pyscf/lib/diis.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/exceptions.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/libxcfun.patch	file
python-pyscf/pyscf-2.4.0/pyscf/lib/linalg_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/logger.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/misc.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/numpy_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/parameters.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/scipy_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/ragf2.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/ragf2.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/agf2/uagf2.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_ao2mo.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_ao2mo.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_incore.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nr_incore.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/nrr_ao2mo.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/r_ao2mo.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/r_ao2mo.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/restore_eri.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/test	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/ao2mo/test/test_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cc	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/ccsd_grad.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/ccsd_pack.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/ccsd_t.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cc/uccsd_t.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-gnu	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-gnu-gpu	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-gnu-mkl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-intelpython-gfortran	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-intelpython-ifort	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-nao-gnu	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-oberon.anaconda.gnu.mkl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-oberon.anaconda.ifort.mkl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-pgi-gpu	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/cmake.user.inc-singularity.anaconda.gnu.mkl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/cmake_user_inc_examples/compile-atlas.sh	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/CxLebedevGrid.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/grid_basis.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/grid_basis.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/libxc_itrf.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/nr_numint.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/nr_numint_sparse.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/numint_uniform_grid.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/r_numint.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/xc_deriv.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/xcfun_itrf.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/test	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/test/test_libdft.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/dft/test/test_sparse_dot.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/deriv1.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/deriv2.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fastexp.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_grids_int2c.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_int2c.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_int2e.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_nr_3c.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_r_3c.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/fill_r_4c.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/ft_ao.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/ft_ao.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/ft_ao_deriv.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/grid_ao_drv.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/grid_ao_drv.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/gto.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/nr_ecp.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/nr_ecp.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/nr_ecp_deriv.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode/auto_eval.cl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode/auto_eval1.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode/derivator.cl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode/gen-code.cl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode/parser.cl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/autocode/utility.cl	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/test	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/test/test_ecp.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/gto/test/test_gridao.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_4pdm.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_contract.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_contract_nosym.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_rdm.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/fci_string.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/nevpt_contract.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/mcscf/select_ci.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/condense.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/np_helper.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/np_helper.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/npdot.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/omp_reduce.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/pack_tril.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/np_helper/transpose.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/cint2e.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/cint3c2e.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/fill_ints.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/fill_ints_sr.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/ft_ao.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/grid_ao.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/inner_dot.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/nr_direct.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/nr_ecp.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/optimizer.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/optimizer.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/pbc.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/symmetry.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/pbc/transform_mo.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ri	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/ri/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/ri/r_df_incore.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_diis.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_einsum.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_linalg_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_misc.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_numint_uniform_grid.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_numpy_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/test/test_scipy_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/CMakeLists.txt	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/cvhf.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/fblas.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/fill_nr_s8.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/hessian_screen.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_direct.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_direct.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_direct_dot.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_incore.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_sgx_direct.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/nr_sr_vhf.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/optimizer.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/optimizer.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/r_direct_dot.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/r_direct_dot.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/r_direct_o1.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/rah_direct_dot.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/rha_direct_dot.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/rkb_screen.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/time_rev.c	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/time_rev.h	file
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/lib/vhf/test/test_nr_direct.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo	directory
python-pyscf/pyscf-2.4.0/pyscf/lo/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/boys.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/cholesky.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/edmiston.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/iao.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/ibo.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/nao.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/orth.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/out_iao	file
python-pyscf/pyscf-2.4.0/pyscf/lo/out_nao	file
python-pyscf/pyscf-2.4.0/pyscf/lo/pipek.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/vvo.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test	directory
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_cholesky.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_iao.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_ibo.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_localizer.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_nao.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_orth.py	file
python-pyscf/pyscf-2.4.0/pyscf/lo/test/test_vvo.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf	directory
python-pyscf/pyscf-2.4.0/pyscf/mcscf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/apc.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/avas.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/casci.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/casci_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/df.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/dmet_cas.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc1step.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc1step_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc2step.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/mc_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/newton_casscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/newton_casscf_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/PiOS.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/ucasci.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/umc1step.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/umc2step.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/umc_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_apc.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_avas.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_bz.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_bz_df.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_c2h4.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_casci.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_mc1step.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_mcao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_n2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_n2_df.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_newton_casscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_ucasci.py	file
python-pyscf/pyscf-2.4.0/pyscf/mcscf/test/test_umc1step.py	file
python-pyscf/pyscf-2.4.0/pyscf/md	directory
python-pyscf/pyscf-2.4.0/pyscf/md/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/md/distributions.py	file
python-pyscf/pyscf-2.4.0/pyscf/md/integrators.py	file
python-pyscf/pyscf-2.4.0/pyscf/md/test	directory
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_distributions.py	file
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_NVTBerendson.py	file
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_prop.py	file
python-pyscf/pyscf-2.4.0/pyscf/md/test/test_velocverlet.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp	directory
python-pyscf/pyscf-2.4.0/pyscf/mp/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/dfgmp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/dfmp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/dfmp2_native.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/dfump2_native.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/gmp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/mp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/mp2f12_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/ump2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/test	directory
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_dfmp2_native.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_dfump2_native.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_f12.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_gmp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_mp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mp/test/test_ump2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mrpt	directory
python-pyscf/pyscf-2.4.0/pyscf/mrpt/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/mrpt/nevpt2.py	file
python-pyscf/pyscf-2.4.0/pyscf/mrpt/test	directory
python-pyscf/pyscf-2.4.0/pyscf/mrpt/test/test_nevpt2.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/__all__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/testall.sh	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/TODO	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/dfadc.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf_amplitudes.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/kadc_rhf_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_ground_state_energy.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ea_highcost.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_k_vs_supercell_ip_highcost.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/adc/test/test_kadc.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ao2mo	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/ao2mo/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ao2mo/eris.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/ccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_ghf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_rhf_ea.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_rhf_ip.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/eom_kccsd_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_rhf_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_t.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_t_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_t_rhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kccsd_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates_rhf_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kintermediates_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/kuccsd_rdm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_eom_kgccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_eom_kgccsd_diag.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_eom_krccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_eom_kuccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_eom_kuccsd_diag.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_h_2x2x1.out	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_h_2x2x1.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_h_3x3x1.out	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_h_3x3x1.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kccsd_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kgccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_krccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_krccsd_gamma.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kuccsd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kuccsd_openshell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/cc/test/test_kuccsd_supercell_vs_kpts.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/cisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/kcis_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/test/test_ci.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/ci/test/test_cisd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/aft.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/aft_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/aft_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/df.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/df_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/df_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/fft.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/fft_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/fft_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/ft_ao.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/gdf_builder.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/mdf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/mdf_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/mdf_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf_builder.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/rsdf_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_aft.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_aft_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_aft_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_band.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_df.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_df_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_df_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_fft.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_ft_ao.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_gdf_builder.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_incore.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf_builder.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_mdf_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_outcore.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_1.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_ao2mo.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_builder.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/df/test/test_rsdf_scf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/cdft.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/gen_grid.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/gks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kgks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krks_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krkspu.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/krkspu_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kroks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kuks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kuks_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kukspu.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/kukspu_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/multigrid.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/numint.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/numint2c.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/roks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_gamma_vs_ks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_gen_grid.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_gks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_kgks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_krks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_krks_ksym.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_krkspu.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_kuks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_kukspu.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_multigrid.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_numint.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_sampling.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/dft/test/test_uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/eph	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/eph/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/eph/eph_fd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/geomopt	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/geomopt/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/geomopt/geometric_solver.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/geomopt/log.ini	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/krhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/krks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/kuhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/kuks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_krhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_krks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_kuhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/grad/test/test_kuks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/_pbcintor.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/cell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/ecp.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/eval_gto.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/BASIS_MOLOPT	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-aug-dzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-aug-qzv2p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-aug-qzv3p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-aug-tzv2p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-aug-tzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-cc-dzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-cc-qzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-cc-tzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-dzv.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-dzvp-molopt-sr-q9.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-dzvp-molopt-sr.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-dzvp-molopt.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-dzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-qzv2p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-qzv3p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-szv-molopt-sr-q9.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-szv-molopt-sr.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-szv-molopt.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-szv.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-szvp-molopt-sr-q9.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-tzv2p-molopt.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-tzv2p.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-tzv2px-molopt.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-tzvp-molopt.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/gth-tzvp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/GTH_BASIS_SETS	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/HFX_BASIS	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/README	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/split_BASIS_MOLOPT.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/split_GTH_BASIS_SETS.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/basis/split_HFX_BASIS.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-blyp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-bp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-hcth120.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-hcth407.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-hf-rev.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-hf.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-olyp.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-pade.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-pbe.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/gth-pbesol.dat	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/GTH_POTENTIALS	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/HF_POTENTIALS	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/pp.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/pp_int.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/pseudo/test/test_pp.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/test/test_cell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gto/test/test_rcut.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/gw_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/kgw_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/kgw_slow_supercell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/krgw_ac.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/krgw_cd.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/kugw_ac.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/test/test_krgw.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/gw/test/test_kugw.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/arnoldi.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/kpts.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/kpts_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/ktensor.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/linalg_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/test/test_kpts.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/lib/test/test_kpts_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kmp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kmp2_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kmp2_stagger.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/kump2.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/mp2.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_dm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_kpoint.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_kpoint_stagger.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_ksym.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_mask.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_mask_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_padding.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mp/test/test_scs.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/kccsd_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/kintermediates_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpicc/mpi_kpoint_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_blksize.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_helper.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_load_balancer.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/mpitools/mpi_pool.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/_response_functions.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/cphf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/ghf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kghf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kghf_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/khf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/khf_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/krohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kuhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/kuhf_ksymm.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/newton_ah.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/rohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/rsjk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/scfint.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/stability.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_band.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_khf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_khf_ksym.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_newton.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_rohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_rsjk.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_scfint.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_stability.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/scf/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/basis.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/geom.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/group.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/pyscf_spglib.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/space_group.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/symmetry.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/tables.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/test/test_basis.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/symm/test/test_spg.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tddft	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/tddft/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/kproxy.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/kproxy_supercell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krhf_slow_gamma.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krhf_slow_supercell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/krks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/kuhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/kuks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/proxy.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/rhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/frozen_test_cderi.h5	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_common.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kproxy_hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kproxy_ks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kproxy_supercell_hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kproxy_supercell_ks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krhf_slow_gamma.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krhf_slow_supercell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_krks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kuhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_kuks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_proxy.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_rhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tdscf/test/test_uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/k2gamma.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/lattice.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/make_test_cell.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/pbc.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/print_funcs.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/pyscf_ase.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/pywannier90.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/tril.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/test/test_k2gamma.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/tools/test/test_pbc.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/sfx2c1e.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/x2c1e.py	file
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/test	directory
python-pyscf/pyscf-2.4.0/pyscf/pbc/x2c/test/test_x2c.py	file
python-pyscf/pyscf-2.4.0/pyscf/qmmm	directory
python-pyscf/pyscf-2.4.0/pyscf/qmmm/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/qmmm/itrf.py	file
python-pyscf/pyscf-2.4.0/pyscf/qmmm/mm_mole.py	file
python-pyscf/pyscf-2.4.0/pyscf/qmmm/test	directory
python-pyscf/pyscf-2.4.0/pyscf/qmmm/test/test_grad_mm.py	file
python-pyscf/pyscf-2.4.0/pyscf/qmmm/test/test_itrf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf	directory
python-pyscf/pyscf-2.4.0/pyscf/scf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/_response_functions.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/_vhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/atom_hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/atom_ks.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/chkfile.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/cphf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/dhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/diis.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/ghf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/ghf_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/hf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/hf_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/rohf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/stability.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/stability_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/ucphf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/uhf_symm.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_bz.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_dhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_diis.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_ghf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_h2o.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_h2o_vdz.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_he.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_stability.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/scf/test/test_vhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/sgx	directory
python-pyscf/pyscf-2.4.0/pyscf/sgx/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/sgx/sgx.py	file
python-pyscf/pyscf-2.4.0/pyscf/sgx/sgx_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/sgx/test	directory
python-pyscf/pyscf-2.4.0/pyscf/sgx/test/a12.xyz	file
python-pyscf/pyscf-2.4.0/pyscf/sgx/test/test_sgx.py	file
python-pyscf/pyscf-2.4.0/pyscf/sgx/test/test_sgx_jk.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent	directory
python-pyscf/pyscf-2.4.0/pyscf/solvent/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/_attach_solvent.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/_ddcosmo_tdscf_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/ddcosmo.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/ddcosmo_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/ddpcm.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/pcm.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/pol_embed.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/grad	directory
python-pyscf/pyscf-2.4.0/pyscf/solvent/grad/pcm.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test	directory
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/pna_6w.potential	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddcosmo.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddcosmo_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_ddpcm.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_pcm.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_pcm_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/solvent/test/test_pol_embed.py	file
python-pyscf/pyscf-2.4.0/pyscf/soscf	directory
python-pyscf/pyscf-2.4.0/pyscf/soscf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/soscf/ciah.py	file
python-pyscf/pyscf-2.4.0/pyscf/soscf/newton_ah.py	file
python-pyscf/pyscf-2.4.0/pyscf/soscf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/soscf/test/test_newton_ah.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm	directory
python-pyscf/pyscf-2.4.0/pyscf/symm/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/basis.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/cg.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/Dmatrix.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/geom.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/msym.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/param.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/sph.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/test	directory
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_addons.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_basis.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_Dmatrix.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_geom.py	file
python-pyscf/pyscf-2.4.0/pyscf/symm/test/test_sph.py	file
python-pyscf/pyscf-2.4.0/pyscf/tddft	directory
python-pyscf/pyscf-2.4.0/pyscf/tddft/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf	directory
python-pyscf/pyscf-2.4.0/pyscf/tdscf/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/common_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/dhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/dks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/ghf.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/gks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/proxy.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/rhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/rhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/rks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/uhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/uks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test	directory
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_common.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_proxy.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_rhf_slow.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tddks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tdgks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tdrhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tdrks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tduhf.py	file
python-pyscf/pyscf-2.4.0/pyscf/tdscf/test/test_tduks.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools	directory
python-pyscf/pyscf-2.4.0/pyscf/tools/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/c60struct.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/chgcar.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/chkfile_util.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/cubegen.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/dump_mat.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/fcidump.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/mo_mapping.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/molden.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/ring.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/wfn_format.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/test	directory
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_cubegen.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_fcidump.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_mo_mapping.py	file
python-pyscf/pyscf-2.4.0/pyscf/tools/test/test_molden.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c	directory
python-pyscf/pyscf-2.4.0/pyscf/x2c/__init__.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/_response_functions.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/dft.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/newton_ah.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/sfx2c1e.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/sfx2c1e_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/sfx2c1e_hess.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/stability.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/tdscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/x2c.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/test	directory
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_dft.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_tdscf.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_x2c.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_x2c_grad.py	file
python-pyscf/pyscf-2.4.0/pyscf/x2c/test/test_x2c_hess.py	file

Holders

path	holder	start	end

Authors

path	Author	start	end

Emails

path	email	start	end

Urls

path	url	start	end

License References

key	short_name	category	owner	scancode_url	licensedb_url	homepage_url	text_urls	spdx_license_key	spdx_url
apache-2.0	Apache 2.0	Permissive	Apache Software Foundation	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/apache-2.0.LICENSE	https://scancode-licensedb.aboutcode.org/apache-2.0	http://www.apache.org/licenses/	http://www.apache.org/licenses/LICENSE-2.0	Apache-2.0	https://spdx.org/licenses/Apache-2.0
bsd-new	BSD-3-Clause	Permissive	Regents of the University of California	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/bsd-new.LICENSE	https://scancode-licensedb.aboutcode.org/bsd-new	http://www.opensource.org/licenses/BSD-3-Clause	http://www.opensource.org/licenses/BSD-3-Clause	BSD-3-Clause	https://spdx.org/licenses/BSD-3-Clause
gpl-3.0-plus	GPL 3.0 or later	Copyleft	Free Software Foundation (FSF)	https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-3.0-plus.LICENSE	https://scancode-licensedb.aboutcode.org/gpl-3.0-plus	http://www.gnu.org/licenses/gpl-3.0-standalone.html	http://www.gnu.org/licenses/gpl-3.0-standalone.html	GPL-3.0-or-later	https://spdx.org/licenses/GPL-3.0-or-later