pyscf package

Subpackages

• pyscf.adc package
  • Submodules
  • pyscf.adc.dfadc module
    • get_ovvv_df()
    • get_ovvv_spin_df()
    • get_vVvV_df()
    • get_vvvv_antisym_df()
    • get_vvvv_df()
  • pyscf.adc.radc module
    • RADC
      • RADC.analyze()
      • RADC.async_io
      • RADC.blkmin
      • RADC.compute_amplitudes()
      • RADC.compute_dyson_mo()
      • RADC.compute_energy()
      • RADC.density_fit()
      • RADC.dump_flags()
      • RADC.dump_flags_gs()
      • RADC.ea_adc()
      • RADC.incore_complete
      • RADC.ip_adc()
      • RADC.ip_cvs_adc()
      • RADC.kernel()
      • RADC.kernel_gs()
      • RADC.make_rdm1()
      • RADC.memorymin
      • RADC.transform_integrals()
    • kernel()
  • pyscf.adc.radc_amplitudes module
    • compute_amplitudes()
    • compute_amplitudes_energy()
    • compute_energy()
    • contract_ladder()
  • pyscf.adc.radc_ao2mo module
    • calculate_chunk_size()
    • transform_integrals_df()
    • transform_integrals_incore()
    • transform_integrals_outcore()
    • unpack_eri_1()
    • unpack_eri_2()
  • pyscf.adc.radc_ea module
    • RADCEA
      • RADCEA.analyze()
      • RADCEA.analyze_eigenvector()
      • RADCEA.analyze_spec_factor()
      • RADCEA.compute_dyson_mo()
      • RADCEA.gen_matvec()
      • RADCEA.get_diag()
      • RADCEA.get_imds()
      • RADCEA.get_init_guess()
      • RADCEA.get_properties()
      • RADCEA.get_trans_moments()
      • RADCEA.kernel()
      • RADCEA.matvec()
      • RADCEA.renormalize_eigenvectors()
    • analyze()
    • analyze_eigenvector()
    • analyze_spec_factor()
    • compute_dyson_mo()
    • contract_r_vvvv()
    • get_diag()
    • get_imds()
    • get_properties()
    • get_trans_moments()
    • get_trans_moments_orbital()
    • matvec()
    • renormalize_eigenvectors()
  • pyscf.adc.radc_ip module
    • RADCIP
      • RADCIP.analyze()
      • RADCIP.analyze_eigenvector()
      • RADCIP.analyze_spec_factor()
      • RADCIP.compute_dyson_mo()
      • RADCIP.gen_matvec()
      • RADCIP.get_diag()
      • RADCIP.get_imds()
      • RADCIP.get_init_guess()
      • RADCIP.get_properties()
      • RADCIP.get_trans_moments()
      • RADCIP.kernel()
      • RADCIP.make_rdm1()
      • RADCIP.matvec()
      • RADCIP.renormalize_eigenvectors()
    • analyze()
    • analyze_eigenvector()
    • analyze_spec_factor()
    • compute_dyson_mo()
    • get_diag()
    • get_imds()
    • get_properties()
    • get_trans_moments()
    • get_trans_moments_orbital()
    • make_rdm1()
    • make_rdm1_eigenvectors()
    • matvec()
    • renormalize_eigenvectors()
  • pyscf.adc.radc_ip_cvs module
    • RADCIPCVS
      • RADCIPCVS.analyze()
      • RADCIPCVS.analyze_spec_factor()
      • RADCIPCVS.compute_dyson_mo()
      • RADCIPCVS.gen_matvec()
      • RADCIPCVS.get_diag()
      • RADCIPCVS.get_imds()
      • RADCIPCVS.get_init_guess()
      • RADCIPCVS.get_properties()
      • RADCIPCVS.get_trans_moments()
      • RADCIPCVS.kernel()
      • RADCIPCVS.matvec()
      • RADCIPCVS.renormalize_eigenvectors()
    • analyze()
    • analyze_spec_factor()
    • compute_dyson_mo()
    • get_diag()
    • get_imds()
    • get_properties()
    • get_trans_moments()
    • get_trans_moments_orbital()
    • matvec()
    • renormalize_eigenvectors()
  • pyscf.adc.uadc module
    • UADC
      • UADC.analyze()
      • UADC.compute_amplitudes()
      • UADC.compute_dyson_mo()
      • UADC.compute_energy()
      • UADC.density_fit()
      • UADC.dump_flags()
      • UADC.dump_flags_gs()
      • UADC.ea_adc()
      • UADC.incore_complete
      • UADC.ip_adc()
      • UADC.ip_cvs_adc()
      • UADC.kernel()
      • UADC.kernel_gs()
      • UADC.make_rdm1()
      • UADC.transform_integrals()
    • kernel()
  • pyscf.adc.uadc_amplitudes module
    • compute_amplitudes()
    • compute_amplitudes_energy()
    • compute_energy()
    • contract_ladder()
    • contract_ladder_antisym()
  • pyscf.adc.uadc_ao2mo module
    • calculate_chunk_size()
    • transform_integrals_df()
    • transform_integrals_incore()
    • transform_integrals_outcore()
  • pyscf.adc.uadc_ea module
    • UADCEA
      • UADCEA.analyze()
      • UADCEA.analyze_eigenvector()
      • UADCEA.analyze_spec_factor()
      • UADCEA.compute_dyson_mo()
      • UADCEA.gen_matvec()
      • UADCEA.get_diag()
      • UADCEA.get_imds()
      • UADCEA.get_init_guess()
      • UADCEA.get_properties()
      • UADCEA.get_trans_moments()
      • UADCEA.kernel()
      • UADCEA.matvec()
    • analyze()
    • analyze_eigenvector()
    • analyze_spec_factor()
    • compute_dyson_mo()
    • contract_r_vvvv()
    • contract_r_vvvv_antisym()
    • get_diag()
    • get_imds()
    • get_properties()
    • get_trans_moments()
    • get_trans_moments_orbital()
    • matvec()
  • pyscf.adc.uadc_ip module
    • UADCIP
      • UADCIP.analyze()
      • UADCIP.analyze_eigenvector()
      • UADCIP.analyze_spec_factor()
      • UADCIP.compute_dyson_mo()
      • UADCIP.gen_matvec()
      • UADCIP.get_diag()
      • UADCIP.get_imds()
      • UADCIP.get_init_guess()
      • UADCIP.get_properties()
      • UADCIP.get_trans_moments()
      • UADCIP.kernel()
      • UADCIP.make_rdm1()
      • UADCIP.matvec()
    • analyze()
    • analyze_eigenvector()
    • analyze_spec_factor()
    • compute_dyson_mo()
    • get_diag()
    • get_imds()
    • get_properties()
    • get_trans_moments()
    • get_trans_moments_orbital()
    • make_rdm1()
    • make_rdm1_eigenvectors()
    • matvec()
  • pyscf.adc.uadc_ip_cvs module
    • UADCIPCVS
      • UADCIPCVS.analyze()
      • UADCIPCVS.analyze_spec_factor()
      • UADCIPCVS.compute_dyson_mo()
      • UADCIPCVS.gen_matvec()
      • UADCIPCVS.get_diag()
      • UADCIPCVS.get_imds()
      • UADCIPCVS.get_init_guess()
      • UADCIPCVS.get_properties()
      • UADCIPCVS.get_trans_moments()
      • UADCIPCVS.kernel()
      • UADCIPCVS.matvec()
    • analyze()
    • analyze_spec_factor()
    • compute_dyson_mo()
    • get_diag()
    • get_imds()
    • get_properties()
    • get_trans_moments()
    • get_trans_moments_orbital()
    • matvec()
  • Module contents
    • Algebraic Diagrammatic Construction
    • ADC()
    • RADC()
    • UADC()
• pyscf.agf2 package
  • Submodules
  • pyscf.agf2.aux_space module
    • AuxiliarySpace
      • AuxiliarySpace.compress()
      • AuxiliarySpace.copy()
      • AuxiliarySpace.dot()
      • AuxiliarySpace.eig()
      • AuxiliarySpace.get_array()
      • AuxiliarySpace.get_occupied()
      • AuxiliarySpace.get_virtual()
      • AuxiliarySpace.load()
      • AuxiliarySpace.moment()
      • AuxiliarySpace.naux
      • AuxiliarySpace.nphys
      • AuxiliarySpace.real_freq_spectrum()
      • AuxiliarySpace.remove_uncoupled()
      • AuxiliarySpace.save()
      • AuxiliarySpace.sort()
    • GreensFunction
      • GreensFunction.compress()
      • GreensFunction.make_rdm1()
      • GreensFunction.real_freq_spectrum()
    • SelfEnergy
      • SelfEnergy.compress()
      • SelfEnergy.get_greens_function()
      • SelfEnergy.make_rdm1()
      • SelfEnergy.real_freq_spectrum()
    • combine()
    • compress_via_gf()
    • compress_via_se()
    • davidson()
  • pyscf.agf2.chempot module
    • binsearch_chempot()
    • minimize_chempot()
  • pyscf.agf2.chkfile module
    • dump_agf2()
    • load()
    • load_agf2()
    • load_mol()
  • pyscf.agf2.dfragf2 module
    • DF
      • DF.prange()
    • DFRAGF2
      • DFRAGF2.ao2mo()
      • DFRAGF2.build_se_part()
      • DFRAGF2.get_jk()
      • DFRAGF2.reset()
      • DFRAGF2.with_df
    • build_se_part()
    • get_jk()
  • pyscf.agf2.dfuagf2 module
    • DFUAGF2
      • DFUAGF2.ao2mo()
      • DFUAGF2.build_se_part()
      • DFUAGF2.get_jk()
      • DFUAGF2.reset()
      • DFUAGF2.with_df
    • build_se_part()
  • pyscf.agf2.mpi_helper module
    • allreduce()
    • allreduce_safe_inplace()
    • barrier()
    • bcast()
    • bcast_dict()
    • nrange()
    • prange()
    • reduce()
  • pyscf.agf2.ragf2 module
    • RAGF2
      • RAGF2.ao2mo()
      • RAGF2.async_io
      • RAGF2.build_gf()
      • RAGF2.build_se()
      • RAGF2.build_se_part()
      • RAGF2.density_fit()
      • RAGF2.dump_chk()
      • RAGF2.dump_flags()
      • RAGF2.e_corr
      • RAGF2.e_tot
      • RAGF2.eaagf2()
      • RAGF2.energy_1body()
      • RAGF2.energy_2body()
      • RAGF2.energy_mp2()
      • RAGF2.energy_nuc()
      • RAGF2.fock_loop()
      • RAGF2.get_ea()
      • RAGF2.get_fock()
      • RAGF2.get_ip()
      • RAGF2.get_jk()
      • RAGF2.incore_complete
      • RAGF2.init_gf()
      • RAGF2.ipagf2()
      • RAGF2.kernel()
      • RAGF2.make_rdm1()
      • RAGF2.nmo
      • RAGF2.nocc
      • RAGF2.qmo_coeff
      • RAGF2.qmo_energy
      • RAGF2.qmo_occ
      • RAGF2.reset()
      • RAGF2.run_diis()
      • RAGF2.update()
      • RAGF2.update_from_chk()
      • RAGF2.update_from_chk_()
    • build_se_part()
    • energy_1body()
    • energy_2body()
    • energy_mp2()
    • fock_loop()
    • get_fock()
    • get_frozen_mask()
    • get_jk()
    • kernel()
  • pyscf.agf2.ragf2_slow module
    • RAGF2
      • RAGF2.build_se()
      • RAGF2.build_se_part()
      • RAGF2.dump_flags()
      • RAGF2.run_diis()
    • build_se_part()
  • pyscf.agf2.uagf2 module
    • UAGF2
      • UAGF2.ao2mo()
      • UAGF2.build_gf()
      • UAGF2.build_se()
      • UAGF2.build_se_part()
      • UAGF2.density_fit()
      • UAGF2.eaagf2()
      • UAGF2.energy_1body()
      • UAGF2.energy_2body()
      • UAGF2.energy_mp2()
      • UAGF2.fock_loop()
      • UAGF2.get_ea()
      • UAGF2.get_fock()
      • UAGF2.get_ip()
      • UAGF2.init_gf()
      • UAGF2.ipagf2()
      • UAGF2.make_rdm1()
      • UAGF2.nmo
      • UAGF2.nocc
      • UAGF2.qmo_coeff
      • UAGF2.qmo_energy
      • UAGF2.qmo_occ
      • UAGF2.run_diis()
    • build_se_part()
    • energy_1body()
    • energy_2body()
    • energy_mp2()
    • fock_loop()
    • get_fock()
    • get_frozen_mask()
  • pyscf.agf2.uagf2_slow module
    • UAGF2
      • UAGF2.build_se()
      • UAGF2.build_se_part()
      • UAGF2.dump_flags()
      • UAGF2.run_diis()
    • build_se_part()
  • Module contents
    • Auxiliary second-order Green’s function perturbation therory
    • AGF2()
    • RAGF2()
    • UAGF2()
• pyscf.ao2mo package
  • Submodules
  • pyscf.ao2mo.addons module
    • load
    • restore()
  • pyscf.ao2mo.incore module
    • full()
    • general()
    • half_e1()
    • iden_coeffs()
  • pyscf.ao2mo.nrr_outcore module
    • full()
    • full_iofree()
    • general()
    • general_iofree()
    • guess_e1bufsize()
    • guess_e2bufsize()
    • half_e1()
    • iden_coeffs()
    • prange()
    • r_e1()
  • pyscf.ao2mo.outcore module
    • balance_partition()
    • balance_segs()
    • full()
    • full_iofree()
    • general()
    • general_iofree()
    • guess_e1bufsize()
    • guess_e2bufsize()
    • guess_shell_ranges()
    • half_e1()
    • iden_coeffs()
    • prange()
  • pyscf.ao2mo.r_outcore module
    • full()
    • full_iofree()
    • general()
    • general_iofree()
    • guess_e1bufsize()
    • guess_e2bufsize()
    • half_e1()
    • iden_coeffs()
    • prange()
  • pyscf.ao2mo.semi_incore module
    • general()
  • Module contents
    • General Integral transformation module
    • full()
    • general()
    • get_ao_eri()
    • get_mo_eri()
    • kernel()
• pyscf.cc package
  • Submodules
  • pyscf.cc.addons module
    • convert_to_gccsd()
    • convert_to_uccsd()
    • spatial2spin()
    • spatial2spinorb()
    • spin2spatial()
  • pyscf.cc.bccd module
    • bccd_kernel_()
    • get_mo_ovlp()
    • get_umat_from_t1()
    • logm()
    • transform_l1_to_bo()
    • transform_l2_to_bo()
    • transform_t1_to_bo()
    • transform_t2_to_bo()
  • pyscf.cc.ccd module
    • CCD
      • CCD.kernel()
      • CCD.make_rdm1()
      • CCD.make_rdm2()
      • CCD.solve_lambda()
      • CCD.update_amps()
  • pyscf.cc.ccsd module
    • CC
    • CCSD
      • CCSD.EOMEA()
      • CCSD.EOMEA_Ta()
      • CCSD.EOMEE()
      • CCSD.EOMEESinglet()
      • CCSD.EOMEESpinFlip()
      • CCSD.EOMEETriplet()
      • CCSD.EOMIP()
      • CCSD.EOMIP_Ta()
      • CCSD.ccsd_t()
      • CCSD.density_fit()
      • CCSD.dump_flags()
      • CCSD.eaccsd()
      • CCSD.eeccsd()
      • CCSD.eomea_method()
      • CCSD.eomee_ccsd_singlet()
      • CCSD.eomee_ccsd_triplet()
      • CCSD.eomee_method()
      • CCSD.eomip_method()
      • CCSD.eomsf_ccsd()
      • CCSD.get_d1_diagnostic()
      • CCSD.get_d2_diagnostic()
      • CCSD.get_t1_diagnostic()
      • CCSD.ipccsd()
      • CCSD.make_rdm1()
      • CCSD.make_rdm2()
      • CCSD.nuc_grad_method()
      • CCSD.solve_lambda()
    • CCSDBase
      • CCSDBase.amplitudes_to_vector()
      • CCSDBase.ao2mo()
      • CCSDBase.as_scanner()
      • CCSDBase.async_io
      • CCSDBase.callback
      • CCSDBase.cc2
      • CCSDBase.ccsd()
      • CCSDBase.ccsd_t()
      • CCSDBase.conv_tol
      • CCSDBase.conv_tol_normt
      • CCSDBase.density_fit()
      • CCSDBase.diis
      • CCSDBase.diis_file
      • CCSDBase.diis_space
      • CCSDBase.diis_start_cycle
      • CCSDBase.diis_start_energy_diff
      • CCSDBase.direct
      • CCSDBase.dump_chk()
      • CCSDBase.dump_flags()
      • CCSDBase.e_tot
      • CCSDBase.eaccsd()
      • CCSDBase.ecc
      • CCSDBase.eeccsd()
      • CCSDBase.energy()
      • CCSDBase.eomea_method()
      • CCSDBase.eomee_ccsd_singlet()
      • CCSDBase.eomee_ccsd_triplet()
      • CCSDBase.eomee_method()
      • CCSDBase.eomip_method()
      • CCSDBase.eomsf_ccsd()
      • CCSDBase.get_e_hf()
      • CCSDBase.get_frozen_mask()
      • CCSDBase.get_init_guess()
      • CCSDBase.get_nmo()
      • CCSDBase.get_nocc()
      • CCSDBase.incore_complete
      • CCSDBase.init_amps()
      • CCSDBase.ipccsd()
      • CCSDBase.iterative_damping
      • CCSDBase.kernel()
      • CCSDBase.make_rdm1()
      • CCSDBase.make_rdm2()
      • CCSDBase.max_cycle
      • CCSDBase.nmo
      • CCSDBase.nocc
      • CCSDBase.nuc_grad_method()
      • CCSDBase.reset()
      • CCSDBase.restore_from_diis_()
      • CCSDBase.run_diis()
      • CCSDBase.set_frozen()
      • CCSDBase.solve_lambda()
      • CCSDBase.update_amps()
      • CCSDBase.vector_size()
      • CCSDBase.vector_to_amplitudes()
    • CCSD_Scanner
    • RCCSD
    • amplitudes_to_vector()
    • amplitudes_to_vector_s4()
    • as_scanner()
    • energy()
    • get_d1_diagnostic()
    • get_d2_diagnostic()
    • get_t1_diagnostic()
    • kernel()
    • restore_from_diis_()
    • set_frozen()
    • update_amps()
    • vector_to_amplitudes()
    • vector_to_amplitudes_s4()
  • pyscf.cc.ccsd_lambda module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.ccsd_rdm module
    • make_rdm1()
    • make_rdm2()
  • pyscf.cc.ccsd_rdm_slow module
    • make_rdm1()
    • make_rdm2()
  • pyscf.cc.ccsd_t module
    • kernel()
  • pyscf.cc.ccsd_t_lambda_slow module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.ccsd_t_rdm_slow module
    • make_rdm1()
    • make_rdm2()
    • p6()
    • r6()
  • pyscf.cc.ccsd_t_slow module
    • kernel()
    • r3()
  • pyscf.cc.dfccsd module
    • RCCSD
      • RCCSD.ao2mo()
      • RCCSD.reset()
  • pyscf.cc.eom_gccsd module
    • EOMEA
      • EOMEA.amplitudes_to_vector()
      • EOMEA.ccsd_star_contract()
      • EOMEA.get_diag()
      • EOMEA.l_matvec()
      • EOMEA.make_imds()
      • EOMEA.matvec()
      • EOMEA.vector_size()
      • EOMEA.vector_to_amplitudes()
    • EOMEA_Ta
      • EOMEA_Ta.make_imds()
    • EOMEE
      • EOMEE.amplitudes_to_vector()
      • EOMEE.eeccsd()
      • EOMEE.gen_matvec()
      • EOMEE.get_diag()
      • EOMEE.kernel()
      • EOMEE.make_imds()
      • EOMEE.matvec()
      • EOMEE.vector_size()
      • EOMEE.vector_to_amplitudes()
    • EOMIP
      • EOMIP.amplitudes_to_vector()
      • EOMIP.ccsd_star_contract()
      • EOMIP.get_diag()
      • EOMIP.l_matvec()
      • EOMIP.make_imds()
      • EOMIP.matvec()
      • EOMIP.vector_size()
      • EOMIP.vector_to_amplitudes()
    • EOMIP_Ta
      • EOMIP_Ta.make_imds()
    • amplitudes_to_vector_ea()
    • amplitudes_to_vector_ip()
    • eaccsd_diag()
    • eaccsd_matvec()
    • eaccsd_star_contract()
    • eeccsd()
    • eeccsd_diag()
    • eeccsd_matvec()
    • ipccsd_diag()
    • ipccsd_matvec()
    • ipccsd_star_contract()
    • leaccsd_matvec()
    • lipccsd_matvec()
    • vector_to_amplitudes_ea()
    • vector_to_amplitudes_ip()
  • pyscf.cc.eom_rccsd module
    • EOM
      • EOM.dump_flags()
      • EOM.reset()
    • EOMEA
      • EOMEA.amplitudes_to_vector()
      • EOMEA.ccsd_star_contract()
      • EOMEA.eaccsd()
      • EOMEA.eaccsd_star()
      • EOMEA.eaccsd_star_contract()
      • EOMEA.eea
      • EOMEA.gen_matvec()
      • EOMEA.get_diag()
      • EOMEA.get_init_guess()
      • EOMEA.kernel()
      • EOMEA.l_matvec()
      • EOMEA.make_imds()
      • EOMEA.matvec()
      • EOMEA.spatial2spin()
      • EOMEA.vector_size()
      • EOMEA.vector_to_amplitudes()
    • EOMEA_Ta
      • EOMEA_Ta.make_imds()
    • EOMEE
      • EOMEE.eeccsd()
      • EOMEE.eee
      • EOMEE.get_diag()
      • EOMEE.get_init_guess()
      • EOMEE.kernel()
      • EOMEE.make_imds()
      • EOMEE.vector_size()
    • EOMEESinglet
      • EOMEESinglet.amplitudes_to_vector()
      • EOMEESinglet.eomee_ccsd_singlet()
      • EOMEESinglet.gen_matvec()
      • EOMEESinglet.get_diag()
      • EOMEESinglet.kernel()
      • EOMEESinglet.matvec()
      • EOMEESinglet.spatial2spin()
      • EOMEESinglet.vector_size()
      • EOMEESinglet.vector_to_amplitudes()
    • EOMEESpinFlip
      • EOMEESpinFlip.amplitudes_to_vector()
      • EOMEESpinFlip.eomsf_ccsd()
      • EOMEESpinFlip.gen_matvec()
      • EOMEESpinFlip.get_diag()
      • EOMEESpinFlip.kernel()
      • EOMEESpinFlip.matvec()
      • EOMEESpinFlip.spatial2spin()
      • EOMEESpinFlip.vector_size()
      • EOMEESpinFlip.vector_to_amplitudes()
    • EOMEETriplet
      • EOMEETriplet.amplitudes_to_vector()
      • EOMEETriplet.eomee_ccsd_triplet()
      • EOMEETriplet.gen_matvec()
      • EOMEETriplet.get_diag()
      • EOMEETriplet.kernel()
      • EOMEETriplet.matvec()
      • EOMEETriplet.spatial2spin()
      • EOMEETriplet.vector_size()
      • EOMEETriplet.vector_to_amplitudes()
    • EOMIP
      • EOMIP.amplitudes_to_vector()
      • EOMIP.ccsd_star_contract()
      • EOMIP.eip
      • EOMIP.gen_matvec()
      • EOMIP.get_diag()
      • EOMIP.get_init_guess()
      • EOMIP.ipccsd()
      • EOMIP.ipccsd_star()
      • EOMIP.ipccsd_star_contract()
      • EOMIP.kernel()
      • EOMIP.l_matvec()
      • EOMIP.make_imds()
      • EOMIP.matvec()
      • EOMIP.spatial2spin()
      • EOMIP.vector_size()
      • EOMIP.vector_to_amplitudes()
    • EOMIP_Ta
      • EOMIP_Ta.make_imds()
    • amplitudes_to_vector_ea()
    • amplitudes_to_vector_eomsf()
    • amplitudes_to_vector_ip()
    • amplitudes_to_vector_triplet()
    • eaccsd()
    • eaccsd_diag()
    • eaccsd_matvec()
    • eaccsd_star()
    • eaccsd_star_contract()
    • eeccsd()
    • eeccsd_diag()
    • eeccsd_matvec_sf()
    • eeccsd_matvec_singlet()
    • eeccsd_matvec_triplet()
    • eomee_ccsd_singlet()
    • eomee_ccsd_triplet()
    • eomsf_ccsd()
    • ipccsd()
    • ipccsd_diag()
    • ipccsd_matvec()
    • ipccsd_star()
    • ipccsd_star_contract()
    • kernel()
    • leaccsd_matvec()
    • lipccsd_matvec()
    • perturbed_ccsd_kernel()
    • spatial2spin_ea()
    • spatial2spin_eomsf()
    • spatial2spin_ip()
    • spatial2spin_singlet()
    • spatial2spin_triplet()
    • vector_to_amplitudes_ea()
    • vector_to_amplitudes_eomsf()
    • vector_to_amplitudes_ip()
    • vector_to_amplitudes_triplet()
  • pyscf.cc.eom_uccsd module
    • EOMEA
      • EOMEA.amplitudes_to_vector()
      • EOMEA.ccsd_star_contract
      • EOMEA.eaccsd_star
      • EOMEA.get_diag()
      • EOMEA.get_init_guess()
      • EOMEA.l_matvec
      • EOMEA.make_imds()
      • EOMEA.matvec()
      • EOMEA.spatial2spin()
      • EOMEA.spin2spatial()
      • EOMEA.vector_size()
      • EOMEA.vector_to_amplitudes()
    • EOMEE
      • EOMEE.eeccsd()
      • EOMEE.get_diag()
      • EOMEE.kernel()
      • EOMEE.make_imds()
      • EOMEE.vector_size()
    • EOMEESpinFlip
      • EOMEESpinFlip.amplitudes_to_vector()
      • EOMEESpinFlip.eomsf_ccsd()
      • EOMEESpinFlip.gen_matvec()
      • EOMEESpinFlip.get_init_guess()
      • EOMEESpinFlip.kernel()
      • EOMEESpinFlip.matvec()
      • EOMEESpinFlip.spatial2spin()
      • EOMEESpinFlip.spin2spatial()
      • EOMEESpinFlip.vector_size()
      • EOMEESpinFlip.vector_to_amplitudes()
    • EOMEESpinKeep
      • EOMEESpinKeep.amplitudes_to_vector()
      • EOMEESpinKeep.eomee_ccsd()
      • EOMEESpinKeep.gen_matvec()
      • EOMEESpinKeep.get_diag()
      • EOMEESpinKeep.get_init_guess()
      • EOMEESpinKeep.kernel()
      • EOMEESpinKeep.matvec()
      • EOMEESpinKeep.spatial2spin()
      • EOMEESpinKeep.spin2spatial()
      • EOMEESpinKeep.vector_size()
      • EOMEESpinKeep.vector_to_amplitudes()
    • EOMIP
      • EOMIP.amplitudes_to_vector()
      • EOMIP.ccsd_star_contract
      • EOMIP.get_diag()
      • EOMIP.get_init_guess()
      • EOMIP.ipccsd_star
      • EOMIP.l_matvec
      • EOMIP.make_imds()
      • EOMIP.matvec()
      • EOMIP.spatial2spin()
      • EOMIP.spin2spatial()
      • EOMIP.vector_size()
      • EOMIP.vector_to_amplitudes()
    • amplitudes_to_vector_ea()
    • amplitudes_to_vector_eomsf()
    • amplitudes_to_vector_ip()
    • eaccsd_diag()
    • eaccsd_matvec()
    • eeccsd()
    • eeccsd_diag()
    • eomee_ccsd()
    • eomee_ccsd_matvec()
    • eomsf_ccsd()
    • eomsf_ccsd_matvec()
    • ipccsd_diag()
    • ipccsd_matvec()
    • spatial2spin_ea()
    • spatial2spin_eomsf()
    • spatial2spin_ip()
    • spin2spatial_ea()
    • spin2spatial_eomsf()
    • spin2spatial_ip()
    • vector_to_amplitudes_ea()
    • vector_to_amplitudes_eomsf()
    • vector_to_amplitudes_ip()
  • pyscf.cc.gccsd module
    • CCSD
    • GCCSD
      • GCCSD.EOMEA()
      • GCCSD.EOMEA_Ta()
      • GCCSD.EOMEE()
      • GCCSD.EOMIP()
      • GCCSD.EOMIP_Ta()
      • GCCSD.amplitudes_from_ccsd()
      • GCCSD.amplitudes_from_rccsd()
      • GCCSD.amplitudes_to_vector()
      • GCCSD.ao2mo()
      • GCCSD.ccsd()
      • GCCSD.ccsd_t()
      • GCCSD.conv_tol
      • GCCSD.conv_tol_normt
      • GCCSD.eaccsd()
      • GCCSD.eeccsd()
      • GCCSD.energy()
      • GCCSD.eomea_method()
      • GCCSD.eomee_method()
      • GCCSD.eomip_method()
      • GCCSD.init_amps()
      • GCCSD.ipccsd()
      • GCCSD.kernel()
      • GCCSD.make_rdm1()
      • GCCSD.make_rdm2()
      • GCCSD.solve_lambda()
      • GCCSD.spatial2spin()
      • GCCSD.spin2spatial()
      • GCCSD.update_amps()
      • GCCSD.vector_size()
      • GCCSD.vector_to_amplitudes()
    • amplitudes_from_rccsd()
    • energy()
    • update_amps()
  • pyscf.cc.gccsd_lambda module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.gccsd_rdm module
    • make_rdm1()
    • make_rdm2()
  • pyscf.cc.gccsd_t module
    • kernel()
  • pyscf.cc.gccsd_t_lambda module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.gccsd_t_rdm module
    • make_rdm1()
    • make_rdm2()
  • pyscf.cc.gccsd_t_slow module
    • kernel()
  • pyscf.cc.gintermediates module
    • Foo()
    • Fov()
    • Fvv()
    • Woooo()
    • Wooov()
    • Wovoo()
    • Wovvo()
    • Wvovv()
    • Wvvvo()
    • Wvvvv()
    • cc_Foo()
    • cc_Fov()
    • cc_Fvv()
    • cc_Woooo()
    • cc_Wovvo()
    • cc_Wvvvv()
    • get_t3p2_imds_slow()
    • make_tau()
  • pyscf.cc.momgfccsd module
    • MomGFCCSD
      • MomGFCCSD.build_bra_hole()
      • MomGFCCSD.build_bra_part()
      • MomGFCCSD.build_hole_moments()
      • MomGFCCSD.build_part_moments()
      • MomGFCCSD.contract_ket_hole()
      • MomGFCCSD.contract_ket_part()
      • MomGFCCSD.dump_chk()
      • MomGFCCSD.dump_flags()
      • MomGFCCSD.eagfccsd()
      • MomGFCCSD.eomea_method
      • MomGFCCSD.eomip_method
      • MomGFCCSD.ipgfccsd()
      • MomGFCCSD.kernel()
      • MomGFCCSD.make_imds()
      • MomGFCCSD.make_rdm1()
      • MomGFCCSD.nmo
      • MomGFCCSD.nocc
      • MomGFCCSD.reset()
      • MomGFCCSD.update()
      • MomGFCCSD.update_from_chk()
      • MomGFCCSD.update_from_chk_()
    • block_lanczos_nosymm()
    • block_lanczos_symm()
    • build_block_tridiagonal()
    • build_bra_hole()
    • build_bra_part()
    • build_ket_hole()
    • build_ket_part()
    • contract_ket_hole()
    • contract_ket_part()
    • eig_block_tridiagonal()
    • eigh_block_tridiagonal()
    • kernel()
    • mat_isqrt()
    • mat_sqrt()
  • pyscf.cc.qcisd module
    • QCISD
      • QCISD.as_scanner()
      • QCISD.ccsd()
      • QCISD.dump_flags()
      • QCISD.energy()
      • QCISD.kernel()
      • QCISD.qcisd_t()
      • QCISD.update_amps()
    • RQCISD
    • energy()
    • kernel()
    • update_amps()
  • pyscf.cc.qcisd_slow module
    • QCISD
      • QCISD.density_fit()
      • QCISD.energy()
      • QCISD.kernel()
      • QCISD.qcisd()
      • QCISD.qcisd_t()
      • QCISD.update_amps()
    • kernel()
    • update_amps()
  • pyscf.cc.qcisd_t module
    • kernel()
  • pyscf.cc.qcisd_t_slow module
    • kernel()
  • pyscf.cc.rccsd module
    • RCCSD
      • RCCSD.ao2mo()
      • RCCSD.ccsd()
      • RCCSD.energy()
      • RCCSD.kernel()
      • RCCSD.solve_lambda()
      • RCCSD.update_amps()
    • energy()
    • update_amps()
  • pyscf.cc.rccsd_lambda module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.rccsd_slow module
    • RCCSD
      • RCCSD.amplitudes_to_vector_ea()
      • RCCSD.amplitudes_to_vector_ee()
      • RCCSD.amplitudes_to_vector_ip()
      • RCCSD.ao2mo()
      • RCCSD.ccsd()
      • RCCSD.dump_flags()
      • RCCSD.eaccsd()
      • RCCSD.eaccsd_diag()
      • RCCSD.eaccsd_matvec()
      • RCCSD.eaccsd_star_contract()
      • RCCSD.eeccsd()
      • RCCSD.eeccsd_diag()
      • RCCSD.eeccsd_matvec()
      • RCCSD.energy()
      • RCCSD.init_amps()
      • RCCSD.ipccsd()
      • RCCSD.ipccsd_diag()
      • RCCSD.ipccsd_matvec()
      • RCCSD.ipccsd_star_contract()
      • RCCSD.kernel()
      • RCCSD.leaccsd_matvec()
      • RCCSD.lipccsd_matvec()
      • RCCSD.nea()
      • RCCSD.nee()
      • RCCSD.nip()
      • RCCSD.update_amps()
      • RCCSD.vector_to_amplitudes_ea()
      • RCCSD.vector_to_amplitudes_ee()
      • RCCSD.vector_to_amplitudes_ip()
    • energy()
    • update_amps()
  • pyscf.cc.rintermediates module
    • Loo()
    • Lvv()
    • W1ovov()
    • W1ovvo()
    • W2ovov()
    • W2ovvo()
    • Woooo()
    • Wooov()
    • Wovoo()
    • Wovov()
    • Wovvo()
    • Wvovv()
    • Wvvvo()
    • Wvvvv()
    • cc_Foo()
    • cc_Fov()
    • cc_Fvv()
    • cc_Woooo()
    • cc_Wvoov()
    • cc_Wvovo()
    • cc_Wvvvv()
    • get_t3p2_imds_slow()
  • pyscf.cc.uccsd module
    • CCSD
    • UCCSD
      • UCCSD.EOMEA()
      • UCCSD.EOMEE()
      • UCCSD.EOMEESpinFlip()
      • UCCSD.EOMEESpinKeep()
      • UCCSD.EOMIP()
      • UCCSD.amplitudes_from_rccsd()
      • UCCSD.amplitudes_to_vector()
      • UCCSD.ao2mo()
      • UCCSD.ccsd()
      • UCCSD.ccsd_t()
      • UCCSD.conv_tol
      • UCCSD.conv_tol_normt
      • UCCSD.eaccsd()
      • UCCSD.eeccsd()
      • UCCSD.energy()
      • UCCSD.eomea_method()
      • UCCSD.eomee_ccsd()
      • UCCSD.eomee_method()
      • UCCSD.eomip_method()
      • UCCSD.eomsf_ccsd()
      • UCCSD.get_frozen_mask()
      • UCCSD.get_nmo()
      • UCCSD.get_nocc()
      • UCCSD.init_amps()
      • UCCSD.ipccsd()
      • UCCSD.kernel()
      • UCCSD.make_rdm1()
      • UCCSD.make_rdm2()
      • UCCSD.nuc_grad_method()
      • UCCSD.solve_lambda()
      • UCCSD.spin_square()
      • UCCSD.uccsd_t()
      • UCCSD.update_amps()
      • UCCSD.vector_size()
      • UCCSD.vector_to_amplitudes()
    • amplitudes_from_rccsd()
    • amplitudes_to_vector()
    • energy()
    • make_tau()
    • make_tau_aa()
    • make_tau_ab()
    • update_amps()
    • vector_to_amplitudes()
  • pyscf.cc.uccsd_lambda module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.uccsd_rdm module
    • make_rdm1()
    • make_rdm2()
  • pyscf.cc.uccsd_slow module
    • UCCSD
      • UCCSD.amplitudes_from_rccsd()
      • UCCSD.amplitudes_to_vector_ea()
      • UCCSD.amplitudes_to_vector_ee()
      • UCCSD.amplitudes_to_vector_ip()
      • UCCSD.ao2mo()
      • UCCSD.ccsd()
      • UCCSD.eaccsd_diag()
      • UCCSD.eaccsd_matvec()
      • UCCSD.eeccsd_diag()
      • UCCSD.eeccsd_matvec()
      • UCCSD.energy()
      • UCCSD.get_frozen_mask()
      • UCCSD.get_nmo()
      • UCCSD.get_nocc()
      • UCCSD.init_amps()
      • UCCSD.ipccsd_diag()
      • UCCSD.ipccsd_matvec()
      • UCCSD.kernel()
      • UCCSD.nea()
      • UCCSD.nee()
      • UCCSD.nip()
      • UCCSD.nmo
      • UCCSD.nocc
      • UCCSD.update_amps()
      • UCCSD.vector_to_amplitudes_ea()
      • UCCSD.vector_to_amplitudes_ee()
      • UCCSD.vector_to_amplitudes_ip()
    • energy()
    • update_amps()
    • uspatial2spin()
  • pyscf.cc.uccsd_t module
    • kernel()
  • pyscf.cc.uccsd_t_lambda module
    • kernel()
    • make_intermediates()
    • update_lambda()
  • pyscf.cc.uccsd_t_rdm module
    • make_rdm1()
    • make_rdm2()
    • p6()
    • r4()
    • r6()
  • pyscf.cc.uccsd_t_slow module
    • kernel()
  • pyscf.cc.uintermediates module
    • Foo()
    • Fov()
    • Fvv()
    • Woooo()
    • Wooov()
    • Woovo()
    • Wovvo()
    • Wvvov()
    • Wvvvo()
    • make_tau()
    • make_tau_aa()
    • make_tau_ab()
  • pyscf.cc.uintermediates_slow module
    • Foo()
    • Fov()
    • Fvv()
    • Woooo()
    • Wooov()
    • Wovoo()
    • Wovvo()
    • Wvovv()
    • Wvvvo()
    • Wvvvo_incore()
    • Wvvvv()
    • cc_Foo()
    • cc_Fov()
    • cc_Fvv()
    • cc_Woooo()
    • cc_Wovvo()
    • cc_Wvvvv()
    • make_tau()
  • Module contents
    • Coupled Cluster
    • CCSD()
    • FNOCCSD()
    • GCCSD()
    • QCISD()
    • RCCSD()
    • RQCISD()
    • UCCSD()
• pyscf.ci package
  • Submodules
  • pyscf.ci.addons module
    • convert_to_gcisd()
  • pyscf.ci.cisd module
    • CISD
      • CISD.amplitudes_to_cisdvec()
      • CISD.ao2mo()
      • CISD.as_scanner()
      • CISD.async_io
      • CISD.cisd()
      • CISD.cisdvec_to_amplitudes()
      • CISD.contract()
      • CISD.conv_tol
      • CISD.density_fit()
      • CISD.direct
      • CISD.dump_chk()
      • CISD.dump_flags()
      • CISD.e_tot
      • CISD.from_fcivec()
      • CISD.get_e_hf()
      • CISD.get_frozen_mask()
      • CISD.get_init_guess()
      • CISD.get_nmo()
      • CISD.get_nocc()
      • CISD.kernel()
      • CISD.level_shift
      • CISD.lindep
      • CISD.make_diagonal()
      • CISD.make_rdm1()
      • CISD.make_rdm2()
      • CISD.max_cycle
      • CISD.max_space
      • CISD.nmo
      • CISD.nocc
      • CISD.nstates
      • CISD.nuc_grad_method()
      • CISD.reset()
      • CISD.to_fcivec()
      • CISD.trans_rdm1()
      • CISD.vector_size()
    • CISD_Scanner
    • RCISD
    • amplitudes_to_cisdvec()
    • as_scanner()
    • cisdvec_to_amplitudes()
    • contract()
    • dot()
    • from_fcivec()
    • kernel()
    • make_diagonal()
    • make_rdm1()
    • make_rdm2()
    • overlap()
    • t1strs()
    • tn_addrs_signs()
    • to_fcivec()
    • trans_rdm1()
  • pyscf.ci.gcisd module
    • CISD
    • GCISD
      • GCISD.amplitudes_to_cisdvec()
      • GCISD.ao2mo()
      • GCISD.cisdvec_to_amplitudes()
      • GCISD.contract()
      • GCISD.from_fcivec()
      • GCISD.from_rcisdvec()
      • GCISD.from_ucisdvec()
      • GCISD.get_init_guess()
      • GCISD.make_diagonal()
      • GCISD.make_rdm1()
      • GCISD.make_rdm2()
      • GCISD.spatial2spin()
      • GCISD.spin2spatial()
      • GCISD.to_fcivec()
      • GCISD.to_ucisdvec()
      • GCISD.trans_rdm1()
      • GCISD.vector_size()
    • amplitudes_to_cisdvec()
    • cisdvec_to_amplitudes()
    • contract()
    • from_fcivec()
    • from_rcisdvec()
    • from_ucisdvec()
    • make_diagonal()
    • make_rdm1()
    • make_rdm2()
    • to_fcivec()
    • to_ucisdvec()
    • trans_rdm1()
  • pyscf.ci.ucisd module
    • CISD
    • UCISD
      • UCISD.amplitudes_to_cisdvec()
      • UCISD.ao2mo()
      • UCISD.cisdvec_to_amplitudes()
      • UCISD.contract()
      • UCISD.from_fcivec()
      • UCISD.get_frozen_mask()
      • UCISD.get_init_guess()
      • UCISD.get_nmo()
      • UCISD.get_nocc()
      • UCISD.make_diagonal()
      • UCISD.make_rdm1()
      • UCISD.make_rdm2()
      • UCISD.nuc_grad_method()
      • UCISD.to_fcivec()
      • UCISD.trans_rdm1()
      • UCISD.vector_size()
    • amplitudes_to_cisdvec()
    • cisdvec_to_amplitudes()
    • contract()
    • from_fcivec()
    • make_diagonal()
    • make_rdm1()
    • make_rdm2()
    • overlap()
    • to_fcivec()
    • trans_rdm1()
  • Module contents
    • CISD()
    • GCISD()
    • QCISD()
    • RCISD()
    • RQCISD()
    • UCISD()
• pyscf.data package
  • Submodules
  • pyscf.data.elements module
    • charge()
    • chemcore()
    • is_ghost_atom()
  • pyscf.data.gyro module
  • pyscf.data.nist module
  • pyscf.data.nucprop module
    • g_factor_to_gyromagnetic_ratio()
    • get_nuc_g_factor()
  • pyscf.data.radii module
  • Module contents
• pyscf.df package
  • Subpackages
    • pyscf.df.grad package
      • Submodules
      • pyscf.df.grad.casdm2_util module
      • pyscf.df.grad.casscf module
      • pyscf.df.grad.rhf module
      • pyscf.df.grad.rks module
      • pyscf.df.grad.rohf module
      • pyscf.df.grad.roks module
      • pyscf.df.grad.sacasscf module
      • pyscf.df.grad.uhf module
      • pyscf.df.grad.uks module
      • Module contents
    • pyscf.df.hessian package
      • Submodules
      • pyscf.df.hessian.rhf module
      • pyscf.df.hessian.rks module
      • pyscf.df.hessian.uhf module
      • pyscf.df.hessian.uks module
      • Module contents
  • Submodules
  • pyscf.df.addons module
    • aug_etb()
    • aug_etb_for_dfbasis()
    • load
    • make_auxbasis()
    • make_auxmol()
  • pyscf.df.df module
    • DF
      • DF.ao2mo()
      • DF.auxbasis
      • DF.blockdim
      • DF.build()
      • DF.dump_flags()
      • DF.get_ao_eri()
      • DF.get_eri()
      • DF.get_jk()
      • DF.get_mo_eri()
      • DF.get_naoaux()
      • DF.kernel()
      • DF.loop()
      • DF.prange()
      • DF.range_coulomb()
      • DF.reset()
    • DF4C
      • DF4C.ao2mo()
      • DF4C.build()
      • DF4C.get_jk()
      • DF4C.loop()
    • GDF
    • GDF4C
  • pyscf.df.df_jk module
    • density_fit()
    • get_j()
    • get_jk()
    • r_get_jk()
  • pyscf.df.incore module
    • aux_e1()
    • aux_e2()
    • cholesky_eri()
    • cholesky_eri_debug()
    • fill_2c2e()
  • pyscf.df.outcore module
    • cholesky_eri()
    • cholesky_eri_b()
    • general()
  • pyscf.df.r_incore module
    • aux_e1()
    • aux_e2()
    • cholesky_eri()
  • Module contents
    • Density fitting
    • density_fit()
• pyscf.dft package
  • Subpackages
    • pyscf.dft.xc package
      • Submodules
      • pyscf.dft.xc.utils module
      • Module contents
  • Submodules
  • pyscf.dft.dks module
    • DKS
      • DKS.CasidaTDDFT
      • DKS.TDA()
      • DKS.TDDFT()
      • DKS.TDHF
      • DKS.dump_flags()
      • DKS.x2c()
      • DKS.x2c1e()
    • KohnShamDFT
      • KohnShamDFT.collinear
      • KohnShamDFT.dump_flags()
      • KohnShamDFT.energy_elec()
      • KohnShamDFT.get_veff()
      • KohnShamDFT.to_dhf()
      • KohnShamDFT.to_dks()
      • KohnShamDFT.to_ghf()
      • KohnShamDFT.to_gks()
      • KohnShamDFT.to_hf()
      • KohnShamDFT.to_ks()
      • KohnShamDFT.to_rhf()
      • KohnShamDFT.to_rks()
      • KohnShamDFT.to_uhf()
      • KohnShamDFT.to_uks()
    • RDKS
      • RDKS.CasidaTDDFT
      • RDKS.TDA()
      • RDKS.TDDFT()
      • RDKS.TDHF
      • RDKS.to_dhf()
      • RDKS.x2c()
      • RDKS.x2c1e()
    • RKS
    • UDKS
    • UKS
    • energy_elec()
    • get_veff()
  • pyscf.dft.gen_grid module
    • Grids
      • Grids.alignment
      • Grids.atomic_radii
      • Grids.becke_scheme()
      • Grids.build()
      • Grids.cutoff
      • Grids.dump_flags()
      • Grids.gen_atomic_grids()
      • Grids.gen_partition()
      • Grids.get_partition()
      • Grids.kernel()
      • Grids.level
      • Grids.make_mask()
      • Grids.prune()
      • Grids.prune_by_density_()
      • Grids.radi_method()
      • Grids.radii_adjust()
      • Grids.reset()
      • Grids.size
    • arg_group_grids()
    • gen_atomic_grids()
    • gen_partition()
    • get_partition()
    • make_mask()
    • nwchem_prune()
    • original_becke()
    • sg1_prune()
    • stratmann()
    • treutler_prune()
  • pyscf.dft.gen_libxc_param module
  • pyscf.dft.gen_xcfun_param module
  • pyscf.dft.gks module
    • GKS
      • GKS.CasidaTDDFT()
      • GKS.TDA()
      • GKS.TDDFT()
      • GKS.TDDFTNoHybrid()
      • GKS.TDHF
      • GKS.collinear
      • GKS.dump_flags()
      • GKS.energy_elec()
      • GKS.get_veff()
      • GKS.nuc_grad_method()
      • GKS.spin_samples
      • GKS.to_hf()
    • get_veff()
  • pyscf.dft.gks_symm module
    • GKS
      • GKS.CasidaTDDFT()
      • GKS.TDA()
      • GKS.TDDFT()
      • GKS.TDDFTNoHybrid()
      • GKS.TDHF
      • GKS.collinear
      • GKS.dump_flags()
      • GKS.energy_elec()
      • GKS.get_veff()
      • GKS.nuc_grad_method()
  • pyscf.dft.libxc module
    • define_xc()
    • define_xc_()
    • eval_xc()
    • hybrid_coeff()
    • is_gga()
    • is_hybrid_xc()
    • is_lda()
    • is_meta_gga()
    • is_nlc()
    • libxc_reference()
    • libxc_reference_doi()
    • libxc_version()
    • max_deriv_order()
    • needs_laplacian()
    • nlc_coeff()
    • parse_xc()
    • parse_xc_name()
    • rsh_coeff()
    • test_deriv_order()
    • xc_reference()
    • xc_type()
  • pyscf.dft.numint module
    • LibXCMixin
      • LibXCMixin.eval_xc()
      • LibXCMixin.eval_xc_eff()
      • LibXCMixin.hybrid_coeff()
      • LibXCMixin.libxc
      • LibXCMixin.nlc_coeff()
      • LibXCMixin.omega
      • LibXCMixin.rsh_and_hybrid_coeff()
      • LibXCMixin.rsh_coeff()
    • NumInt
      • NumInt.block_loop()
      • NumInt.cache_xc_kernel()
      • NumInt.cache_xc_kernel1()
      • NumInt.cutoff
      • NumInt.eval_ao()
      • NumInt.eval_rho()
      • NumInt.eval_rho1()
      • NumInt.eval_rho2()
      • NumInt.get_fxc()
      • NumInt.get_rho()
      • NumInt.get_vxc()
      • NumInt.make_mask()
      • NumInt.nr_fxc()
      • NumInt.nr_nlc_vxc()
      • NumInt.nr_rks()
      • NumInt.nr_rks_fxc()
      • NumInt.nr_rks_fxc_st()
      • NumInt.nr_sap()
      • NumInt.nr_sap_vxc()
      • NumInt.nr_uks()
      • NumInt.nr_uks_fxc()
      • NumInt.nr_vxc()
    • cache_xc_kernel()
    • cache_xc_kernel1()
    • eval_ao()
    • eval_mat()
    • eval_rho()
    • eval_rho1()
    • eval_rho2()
    • get_rho()
    • nr_fxc()
    • nr_nlc_vxc()
    • nr_rks()
    • nr_rks_fxc()
    • nr_rks_fxc_st()
    • nr_rks_vxc()
    • nr_sap_vxc()
    • nr_uks()
    • nr_uks_fxc()
    • nr_uks_vxc()
    • nr_vxc()
  • pyscf.dft.numint2c module
    • NumInt2C
      • NumInt2C.block_loop()
      • NumInt2C.cache_xc_kernel()
      • NumInt2C.cache_xc_kernel1()
      • NumInt2C.collinear
      • NumInt2C.collinear_samples
      • NumInt2C.collinear_thrd
      • NumInt2C.eval_ao()
      • NumInt2C.eval_rho()
      • NumInt2C.eval_rho1()
      • NumInt2C.eval_rho2()
      • NumInt2C.eval_xc_eff()
      • NumInt2C.get_fxc()
      • NumInt2C.get_rho()
      • NumInt2C.get_vxc()
      • NumInt2C.make_mask()
      • NumInt2C.mcfun_eval_xc_adapter()
      • NumInt2C.nr_fxc()
      • NumInt2C.nr_gks_fxc()
      • NumInt2C.nr_gks_vxc()
      • NumInt2C.nr_nlc_vxc()
      • NumInt2C.nr_vxc()
      • NumInt2C.spin_samples
    • eval_rho()
    • mcfun_eval_xc_adapter()
  • pyscf.dft.r_numint module
    • RNumInt
      • RNumInt.block_loop()
      • RNumInt.cache_xc_kernel()
      • RNumInt.cache_xc_kernel1()
      • RNumInt.collinear
      • RNumInt.collinear_samples
      • RNumInt.collinear_thrd
      • RNumInt.eval_ao()
      • RNumInt.eval_rho()
      • RNumInt.eval_rho1()
      • RNumInt.eval_rho2()
      • RNumInt.eval_xc_eff()
      • RNumInt.get_fxc()
      • RNumInt.get_rho()
      • RNumInt.get_vxc()
      • RNumInt.mcfun_eval_xc_adapter()
      • RNumInt.r_fxc()
      • RNumInt.r_vxc()
      • RNumInt.spin_samples
    • cache_xc_kernel()
    • cache_xc_kernel1()
    • eval_ao()
    • eval_rho()
    • get_rho()
    • r_fxc()
    • r_vxc()
  • pyscf.dft.radi module
    • becke()
    • becke_atomic_radii_adjust()
    • delley()
    • gauss_chebyshev()
    • gauss_legendre()
    • mura_knowles()
    • murray()
    • treutler()
    • treutler_ahlrichs()
    • treutler_atomic_radii_adjust()
  • pyscf.dft.rks module
    • KohnShamDFT
      • KohnShamDFT.define_xc_()
      • KohnShamDFT.dump_flags()
      • KohnShamDFT.initialize_grids()
      • KohnShamDFT.omega
      • KohnShamDFT.reset()
      • KohnShamDFT.to_ghf()
      • KohnShamDFT.to_gks()
      • KohnShamDFT.to_hf()
      • KohnShamDFT.to_rhf()
      • KohnShamDFT.to_rks()
      • KohnShamDFT.to_uhf()
      • KohnShamDFT.to_uks()
    • RKS
      • RKS.CasidaTDDFT()
      • RKS.Gradients()
      • RKS.Hessian()
      • RKS.TDA()
      • RKS.TDDFT()
      • RKS.TDDFTNoHybrid()
      • RKS.TDHF
      • RKS.dRPA()
      • RKS.dTDA()
      • RKS.dump_flags()
      • RKS.energy_elec()
      • RKS.get_veff()
      • RKS.get_vsap()
      • RKS.init_guess_by_vsap()
      • RKS.nuc_grad_method()
      • RKS.to_hf()
    • define_xc_()
    • energy_elec()
    • get_veff()
    • get_vsap()
    • init_guess_by_vsap()
    • prune_small_rho_grids_()
  • pyscf.dft.rks_symm module
    • RKS
    • ROKS
    • SymAdaptedRKS
      • SymAdaptedRKS.CasidaTDDFT()
      • SymAdaptedRKS.Gradients()
      • SymAdaptedRKS.Hessian()
      • SymAdaptedRKS.TDA()
      • SymAdaptedRKS.TDDFT()
      • SymAdaptedRKS.TDDFTNoHybrid()
      • SymAdaptedRKS.TDHF
      • SymAdaptedRKS.dRPA()
      • SymAdaptedRKS.dTDA()
      • SymAdaptedRKS.dump_flags()
      • SymAdaptedRKS.energy_elec()
      • SymAdaptedRKS.get_veff()
      • SymAdaptedRKS.get_vsap()
      • SymAdaptedRKS.init_guess_by_vsap()
      • SymAdaptedRKS.nuc_grad_method()
    • SymAdaptedROKS
      • SymAdaptedROKS.Gradients()
      • SymAdaptedROKS.TDA
      • SymAdaptedROKS.TDDFT
      • SymAdaptedROKS.TDDFTNoHybrid
      • SymAdaptedROKS.TDHF
      • SymAdaptedROKS.dRPA
      • SymAdaptedROKS.dTDA
      • SymAdaptedROKS.dump_flags()
      • SymAdaptedROKS.energy_elec()
      • SymAdaptedROKS.get_veff()
      • SymAdaptedROKS.get_vsap()
      • SymAdaptedROKS.init_guess_by_vsap()
      • SymAdaptedROKS.nuc_grad_method()
  • pyscf.dft.roks module
    • ROKS
      • ROKS.Gradients()
      • ROKS.TDA
      • ROKS.TDDFT
      • ROKS.TDDFTNoHybrid
      • ROKS.TDHF
      • ROKS.dRPA
      • ROKS.dTDA
      • ROKS.dump_flags()
      • ROKS.energy_elec()
      • ROKS.get_veff()
      • ROKS.get_vsap()
      • ROKS.init_guess_by_vsap()
      • ROKS.nuc_grad_method()
      • ROKS.to_hf()
    • get_veff()
  • pyscf.dft.sap module
    • sap_effective_charge()
  • pyscf.dft.sap_data module
  • pyscf.dft.uks module
    • UKS
      • UKS.CasidaTDDFT()
      • UKS.Gradients()
      • UKS.Hessian()
      • UKS.TDA()
      • UKS.TDDFT()
      • UKS.TDDFTNoHybrid()
      • UKS.TDHF
      • UKS.dRPA()
      • UKS.dTDA()
      • UKS.dump_flags()
      • UKS.energy_elec()
      • UKS.get_veff()
      • UKS.get_vsap()
      • UKS.init_guess_by_vsap()
      • UKS.initialize_grids()
      • UKS.nuc_grad_method()
      • UKS.to_hf()
    • energy_elec()
    • get_veff()
    • get_vsap()
  • pyscf.dft.uks_symm module
    • SymAdaptedUKS
      • SymAdaptedUKS.CasidaTDDFT()
      • SymAdaptedUKS.Gradients()
      • SymAdaptedUKS.Hessian()
      • SymAdaptedUKS.TDA()
      • SymAdaptedUKS.TDDFT()
      • SymAdaptedUKS.TDDFTNoHybrid()
      • SymAdaptedUKS.TDHF
      • SymAdaptedUKS.dRPA()
      • SymAdaptedUKS.dTDA()
      • SymAdaptedUKS.dump_flags()
      • SymAdaptedUKS.energy_elec()
      • SymAdaptedUKS.get_veff()
      • SymAdaptedUKS.get_vsap()
      • SymAdaptedUKS.init_guess_by_vsap()
      • SymAdaptedUKS.nuc_grad_method()
    • UKS
  • pyscf.dft.xc_deriv module
    • compress()
    • decompress()
    • transform_fxc()
    • transform_kxc()
    • transform_lxc()
    • transform_vxc()
    • ts2ud()
    • ud2ts()
  • pyscf.dft.xcfun module
    • define_xc()
    • define_xc_()
    • eval_xc()
    • hybrid_coeff()
    • is_gga()
    • is_hybrid_xc()
    • is_lda()
    • is_meta_gga()
    • is_nlc()
    • max_deriv_order()
    • nlc_coeff()
    • parse_xc()
    • parse_xc_name()
    • rsh_coeff()
    • test_deriv_order()
    • xc_type()
  • Module contents
    • Density functional theory
    • DFT()
    • DKS()
    • GKS()
    • KS()
    • RKS()
    • ROKS()
    • UKS()
    • X2C()
• pyscf.eph package
  • Submodules
  • pyscf.eph.eph_fd module
    • gen_moles()
    • get_mode()
    • get_vmat()
    • kernel()
    • run_mfs()
  • pyscf.eph.rhf module
    • EPH
      • EPH.get_eph()
      • EPH.get_mode()
      • EPH.kernel()
      • EPH.vnuc_generator()
    • get_eph()
    • get_mode()
    • kernel()
    • rhf_deriv_generator()
    • solve_hmat()
    • vnuc_generator()
  • pyscf.eph.rks module
    • EPH
      • EPH.get_eph()
      • EPH.get_mode()
      • EPH.kernel()
      • EPH.vnuc_generator()
    • get_eph()
  • pyscf.eph.uhf module
    • EPH
      • EPH.get_eph()
      • EPH.get_mode()
      • EPH.kernel()
      • EPH.vnuc_generator()
    • get_eph()
    • uhf_deriv_generator()
  • pyscf.eph.uks module
    • EPH
      • EPH.get_eph()
      • EPH.get_mode()
      • EPH.kernel()
      • EPH.vnuc_generator()
    • get_eph()
  • Module contents
    • First order electron phonon matrix
    • EPH()
• pyscf.fci package
  • Submodules
  • pyscf.fci.addons module
    • SpinPenaltyFCISolver
      • SpinPenaltyFCISolver.base_contract_2e()
      • SpinPenaltyFCISolver.contract_2e()
      • SpinPenaltyFCISolver.undo_fix_spin()
    • cre_a()
    • cre_b()
    • cylindrical_init_guess()
    • des_a()
    • des_b()
    • det_overlap()
    • fix_spin()
    • fix_spin_()
    • guess_wfnsym()
    • initguess_triplet()
    • large_ci()
    • overlap()
    • symm_initguess()
    • symmetrize_wfn()
    • transform_ci()
    • transform_ci_for_orbital_rotation()
  • pyscf.fci.cistring module
    • OIndexList
    • addr2str()
    • addrs2str()
    • cre_des_sign()
    • cre_sign()
    • des_sign()
    • gen_cre_str_index()
    • gen_des_str_index()
    • gen_linkstr_index()
    • gen_linkstr_index_o1()
    • gen_linkstr_index_trilidx()
    • gen_occslst()
    • gen_strings4orblist()
    • make_strings()
    • num_strings()
    • parity()
    • reform_linkstr_index()
    • str2addr()
    • strs2addr()
    • sub_addrs()
    • tn_strs()
  • pyscf.fci.direct_ep module
    • contract_1e()
    • contract_2e()
    • contract_2e_hubbard()
    • contract_all()
    • contract_ep()
    • contract_pp()
    • cre_phonon()
    • des_phonon()
    • kernel()
    • make_hdiag()
    • make_rdm12e()
    • make_rdm1e()
    • make_rdm1p()
    • make_shape()
    • slices_for()
    • slices_for_cre()
    • slices_for_des()
  • pyscf.fci.direct_nosym module
    • FCI
    • FCISolver
      • FCISolver.absorb_h1e()
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.eig()
      • FCISolver.kernel()
    • absorb_h1e()
    • contract_1e()
    • contract_2e()
    • energy()
  • pyscf.fci.direct_spin0 module
    • FCI
    • FCISolver
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.energy()
      • FCISolver.gen_linkstr()
      • FCISolver.get_init_guess()
      • FCISolver.kernel()
      • FCISolver.make_hdiag()
      • FCISolver.make_rdm1()
      • FCISolver.make_rdm12()
      • FCISolver.make_rdm1s()
      • FCISolver.trans_rdm1()
      • FCISolver.trans_rdm12()
      • FCISolver.trans_rdm1s()
    • contract_1e()
    • contract_2e()
    • energy()
    • get_init_guess()
    • kernel()
    • kernel_ms0()
    • make_hdiag()
    • make_rdm1()
    • make_rdm12()
    • make_rdm1s()
    • trans_rdm1()
    • trans_rdm12()
    • trans_rdm1s()
  • pyscf.fci.direct_spin0_symm module
    • FCI
    • FCISolver
      • FCISolver.absorb_h1e()
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.contract_ss()
      • FCISolver.davidson_only
      • FCISolver.dump_flags()
      • FCISolver.get_init_guess()
      • FCISolver.guess_wfnsym()
      • FCISolver.kernel()
      • FCISolver.make_hdiag()
      • FCISolver.pspace()
      • FCISolver.pspace_size
    • contract_2e()
    • get_init_guess()
    • get_init_guess_cyl_sym()
  • pyscf.fci.direct_spin1 module
    • FCI
    • FCIBase
      • FCIBase.absorb_h1e()
      • FCIBase.contract_1e()
      • FCIBase.contract_2e()
      • FCIBase.contract_ss()
      • FCIBase.conv_tol
      • FCIBase.conv_tol_residual
      • FCIBase.davidson_only
      • FCIBase.dump_flags()
      • FCIBase.e_tot
      • FCIBase.eig()
      • FCIBase.energy()
      • FCIBase.gen_linkstr()
      • FCIBase.get_init_guess()
      • FCIBase.kernel()
      • FCIBase.large_ci()
      • FCIBase.lessio
      • FCIBase.level_shift
      • FCIBase.lindep
      • FCIBase.make_hdiag()
      • FCIBase.make_precond()
      • FCIBase.make_rdm1()
      • FCIBase.make_rdm12()
      • FCIBase.make_rdm12s()
      • FCIBase.make_rdm1s()
      • FCIBase.make_rdm2()
      • FCIBase.max_cycle
      • FCIBase.max_space
      • FCIBase.nstates
      • FCIBase.pspace()
      • FCIBase.pspace_size
      • FCIBase.spin_square()
      • FCIBase.threads
      • FCIBase.trans_rdm1()
      • FCIBase.trans_rdm12()
      • FCIBase.trans_rdm12s()
      • FCIBase.trans_rdm1s()
    • FCISolver
      • FCISolver.transform_ci_for_orbital_rotation()
    • FCIvector
    • absorb_h1e()
    • contract_1e()
    • contract_2e()
    • energy()
    • get_init_guess()
    • kernel()
    • kernel_ms1()
    • make_diag_precond()
    • make_hdiag()
    • make_pspace_precond()
    • make_rdm1()
    • make_rdm12()
    • make_rdm12s()
    • make_rdm1s()
    • pspace()
    • trans_rdm1()
    • trans_rdm12()
    • trans_rdm12s()
    • trans_rdm1s()
  • pyscf.fci.direct_spin1_cyl_sym module
    • FCI
    • FCISolver
      • FCISolver.absorb_h1e()
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.get_init_guess()
      • FCISolver.guess_wfnsym()
      • FCISolver.kernel()
      • FCISolver.make_hdiag()
      • FCISolver.make_rdm1()
      • FCISolver.make_rdm12()
      • FCISolver.make_rdm12s()
      • FCISolver.make_rdm1s()
      • FCISolver.pspace()
      • FCISolver.trans_rdm1()
      • FCISolver.trans_rdm12()
      • FCISolver.trans_rdm12s()
      • FCISolver.trans_rdm1s()
    • argsort_strs_by_irrep()
    • contract_2e()
    • gen_str_irrep()
    • get_init_guess()
    • guess_wfnsym()
    • reorder_eri()
    • sym_allowed_indices()
  • pyscf.fci.direct_spin1_symm module
    • FCI
    • FCISolver
      • FCISolver.absorb_h1e()
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.contract_ss()
      • FCISolver.dump_flags()
      • FCISolver.get_init_guess()
      • FCISolver.guess_wfnsym()
      • FCISolver.kernel()
      • FCISolver.make_hdiag()
      • FCISolver.pspace()
      • FCISolver.pspace_size
    • argsort_strs_by_irrep()
    • contract_2e()
    • energy()
    • gen_str_irrep()
    • get_init_guess()
    • get_init_guess_cyl_sym()
    • guess_wfnsym()
    • kernel()
    • reorder_eri()
    • sym_allowed_indices()
  • pyscf.fci.direct_uhf module
    • FCI
    • FCISolver
      • FCISolver.absorb_h1e()
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.make_hdiag()
      • FCISolver.make_rdm1()
      • FCISolver.pspace()
      • FCISolver.spin_square()
      • FCISolver.trans_rdm1()
    • absorb_h1e()
    • contract_1e()
    • contract_2e()
    • contract_2e_hubbard()
    • energy()
    • kernel()
    • make_hdiag()
    • make_rdm1()
    • pspace()
    • trans_rdm1()
  • pyscf.fci.fci_dhf_slow module
    • FCI
    • FCISolver
      • FCISolver.absorb_h1e()
      • FCISolver.contract_1e()
      • FCISolver.contract_2e()
      • FCISolver.energy()
      • FCISolver.kernel()
      • FCISolver.make_hdiag()
      • FCISolver.make_rdm1()
      • FCISolver.make_rdm12()
      • FCISolver.make_rdm2()
      • FCISolver.pspace()
      • FCISolver.spin_square()
    • absorb_h1e()
    • contract_2e()
    • kernel()
    • kernel_dhf()
    • make_hdiag()
    • make_rdm1()
    • make_rdm12()
    • reorder_rdm()
  • pyscf.fci.fci_slow module
    • absorb_h1e()
    • contract_1e()
    • contract_2e()
    • contract_2e_hubbard()
    • kernel()
    • make_hdiag()
    • make_rdm1()
    • make_rdm12()
    • reorder_rdm()
  • pyscf.fci.rdm module
    • make_dm123()
    • make_dm1234()
    • make_rdm1()
    • make_rdm12()
    • make_rdm12_ms0()
    • make_rdm12_spin1()
    • make_rdm1_ms0()
    • make_rdm1_spin1()
    • reorder_dm12()
    • reorder_dm123()
    • reorder_dm1234()
    • reorder_rdm()
  • pyscf.fci.selected_ci module
    • SCI
    • SCIvector
    • SelectedCI
      • SelectedCI.ci_coeff_cutoff
      • SelectedCI.contract_2e()
      • SelectedCI.contract_ss()
      • SelectedCI.conv_tol
      • SelectedCI.dump_flags()
      • SelectedCI.enlarge_space()
      • SelectedCI.gen_linkstr()
      • SelectedCI.get_init_guess()
      • SelectedCI.kernel()
      • SelectedCI.kernel_fixed_space()
      • SelectedCI.large_ci()
      • SelectedCI.make_hdiag()
      • SelectedCI.make_rdm1()
      • SelectedCI.make_rdm12()
      • SelectedCI.make_rdm12s()
      • SelectedCI.make_rdm1s()
      • SelectedCI.make_rdm2()
      • SelectedCI.make_rdm2s()
      • SelectedCI.select_cutoff
      • SelectedCI.spin_square()
      • SelectedCI.start_tol
      • SelectedCI.tol_decay_rate
      • SelectedCI.trans_rdm1()
      • SelectedCI.trans_rdm1s()
    • contract_2e()
    • contract_ss()
    • cre_des_linkstr()
    • cre_des_linkstr_tril()
    • des_des_linkstr()
    • des_des_linkstr_tril()
    • enlarge_space()
    • from_fci()
    • gen_cre_linkstr()
    • gen_des_linkstr()
    • kernel()
    • kernel_fixed_space()
    • kernel_float_space()
    • make_hdiag()
    • make_rdm1()
    • make_rdm1s()
    • make_rdm2()
    • make_rdm2s()
    • select_strs()
    • spin_square()
    • to_fci()
    • trans_rdm1()
    • trans_rdm1s()
  • pyscf.fci.selected_ci_slow module
    • SelectedCI
    • contract_2e()
    • cre_des_linkstr()
    • des_des_linkstr()
    • enlarge_space()
    • kernel()
    • make_hdiag()
    • make_rdm1()
    • make_rdm2()
  • pyscf.fci.selected_ci_spin0 module
    • SCI
    • SelectedCI
      • SelectedCI.contract_2e()
      • SelectedCI.enlarge_space()
      • SelectedCI.make_hdiag()
    • contract_2e()
    • enlarge_space()
    • kernel()
    • make_hdiag()
  • pyscf.fci.selected_ci_spin0_symm module
    • SCI
    • SelectedCI
      • SelectedCI.contract_2e()
      • SelectedCI.enlarge_space()
      • SelectedCI.make_hdiag()
    • contract_2e()
    • kernel()
  • pyscf.fci.selected_ci_symm module
    • SCI
    • SelectedCI
      • SelectedCI.contract_2e()
      • SelectedCI.get_init_guess()
      • SelectedCI.guess_wfnsym()
      • SelectedCI.kernel()
    • contract_2e()
    • kernel()
    • reorder4irrep()
  • pyscf.fci.spin_op module
    • contract_ss()
    • local_spin()
    • make_rdm2_abba()
    • make_rdm2_baab()
    • spin_square()
    • spin_square0()
    • spin_square_general()
  • Module contents
    • FCI()
    • solver()
• pyscf.geomopt package
  • Submodules
  • pyscf.geomopt.addons module
    • as_pyscf_method()
    • dump_mol_geometry()
    • symmetrize()
  • pyscf.geomopt.berny_solver module
  • pyscf.geomopt.geometric_solver module
  • Module contents
    • optimize()
• pyscf.grad package
  • Submodules
  • pyscf.grad.casci module
    • CASCI_GradScanner
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.dump_flags()
      • Gradients.grad_elec()
      • Gradients.grad_nuc()
      • Gradients.hcore_generator()
      • Gradients.kernel()
    • as_scanner()
    • grad_elec()
  • pyscf.grad.casscf module
    • CASSCF_GradScanner
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.grad_elec()
      • Gradients.kernel()
    • as_scanner()
    • grad_elec()
  • pyscf.grad.ccsd module
    • CCSD_GradScanner
      • CCSD_GradScanner.converged
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.grad_elec()
      • Gradients.grad_nuc()
      • Gradients.kernel()
    • as_scanner()
    • grad_elec()
  • pyscf.grad.ccsd_slow module
    • index_frozen_active()
    • kernel()
  • pyscf.grad.ccsd_t module
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.cisd module
    • CISD_GradScanner
      • CISD_GradScanner.converged
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.dump_flags()
      • Gradients.grad_elec()
      • Gradients.grad_nuc()
      • Gradients.kernel()
    • as_scanner()
    • grad_elec()
  • pyscf.grad.dhf module
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.extra_force()
      • Gradients.get_veff()
      • Gradients.grad_elec()
      • Gradients.kernel()
      • Gradients.make_rdm1e()
    • GradientsBase
      • GradientsBase.get_hcore()
      • GradientsBase.get_ovlp()
      • GradientsBase.hcore_generator()
    • get_coulomb_hf()
    • get_hcore()
    • get_ovlp()
    • get_veff()
    • grad_elec()
  • pyscf.grad.lagrange module
    • Gradients
      • Gradients.converged
      • Gradients.debug_lagrange()
      • Gradients.get_Aop_Adiag()
      • Gradients.get_LdotJnuc()
      • Gradients.get_ham_response()
      • Gradients.get_init_guess()
      • Gradients.get_lagrange_callback()
      • Gradients.get_lagrange_precond()
      • Gradients.get_wfn_response()
      • Gradients.kernel()
      • Gradients.solve_lagrange()
    • LagPrec
  • pyscf.grad.mp2 module
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.grad_elec()
      • Gradients.grad_nuc()
      • Gradients.kernel()
    • MP2_GradScanner
      • MP2_GradScanner.converged
    • as_scanner()
    • grad_elec()
  • pyscf.grad.rhf module
    • Grad
    • Gradients
      • Gradients.get_veff()
      • Gradients.grad_elec()
      • Gradients.make_rdm1e()
    • GradientsBase
      • GradientsBase.as_scanner()
      • GradientsBase.dump_flags()
      • GradientsBase.extra_force()
      • GradientsBase.get_hcore()
      • GradientsBase.get_j()
      • GradientsBase.get_jk()
      • GradientsBase.get_k()
      • GradientsBase.get_ovlp()
      • GradientsBase.get_veff()
      • GradientsBase.grad()
      • GradientsBase.grad_elec()
      • GradientsBase.grad_nuc()
      • GradientsBase.hcore_generator()
      • GradientsBase.kernel()
      • GradientsBase.make_rdm1e()
      • GradientsBase.optimizer()
      • GradientsBase.reset()
      • GradientsBase.symmetrize()
    • GradientsMixin
    • SCF_GradScanner
    • as_scanner()
    • get_hcore()
    • get_jk()
    • get_ovlp()
    • get_veff()
    • grad_elec()
    • grad_nuc()
    • hcore_generator()
    • make_rdm1e()
    • symmetrize()
  • pyscf.grad.rks module
    • Grad
    • Gradients
      • Gradients.dump_flags()
      • Gradients.extra_force()
      • Gradients.get_veff()
      • Gradients.grid_response
    • get_nlc_vxc()
    • get_nlc_vxc_full_response()
    • get_veff()
    • get_vxc()
    • get_vxc_full_response()
    • grids_noresponse_cc()
    • grids_response_cc()
  • pyscf.grad.rohf module
    • Grad
    • Gradients
      • Gradients.get_veff()
      • Gradients.grad_elec()
      • Gradients.make_rdm1e()
    • make_rdm1e()
  • pyscf.grad.roks module
    • Grad
    • Gradients
      • Gradients.get_veff()
      • Gradients.grad_elec()
      • Gradients.make_rdm1e()
  • pyscf.grad.sacasscf module
    • CASSCF_GradScanner
      • CASSCF_GradScanner.converged
    • Gradients
      • Gradients.as_scanner()
      • Gradients.debug_lagrange()
      • Gradients.get_Aop_Adiag()
      • Gradients.get_LdotJnuc()
      • Gradients.get_ham_response()
      • Gradients.get_lagrange_callback()
      • Gradients.get_lagrange_precond()
      • Gradients.get_wfn_response()
      • Gradients.kernel()
      • Gradients.make_fcasscf()
      • Gradients.make_fcasscf_sa()
      • Gradients.pack_uniq_var()
      • Gradients.project_Aop()
      • Gradients.unpack_uniq_var()
    • Lci_dot_dgci_dx()
    • Lorb_dot_dgorb_dx()
    • SACASLagPrec
      • SACASLagPrec.ci_prec()
      • SACASLagPrec.orb_prec()
      • SACASLagPrec.pack_uniq_var()
      • SACASLagPrec.unpack_uniq_var()
    • as_scanner()
  • pyscf.grad.tdrhf module
    • Grad
    • Gradients
      • Gradients.as_scanner()
      • Gradients.cphf_conv_tol
      • Gradients.cphf_max_cycle
      • Gradients.dump_flags()
      • Gradients.grad_elec()
      • Gradients.grad_nuc()
      • Gradients.kernel()
    • TDSCF_GradScanner
      • TDSCF_GradScanner.converged
    • as_scanner()
    • grad_elec()
  • pyscf.grad.tdrks module
    • Grad
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.tduhf module
    • Grad
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.tduks module
    • Grad
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.uccsd module
    • Grad
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.uccsd_t module
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.ucisd module
    • Grad
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • pyscf.grad.uhf module
    • Grad
    • Gradients
      • Gradients.get_veff()
      • Gradients.grad_elec()
      • Gradients.make_rdm1e()
    • get_veff()
    • grad_elec()
    • make_rdm1e()
  • pyscf.grad.uks module
    • Grad
    • Gradients
      • Gradients.dump_flags()
      • Gradients.extra_force()
      • Gradients.get_veff()
      • Gradients.grid_response
    • get_veff()
    • get_vxc()
    • get_vxc_full_response()
  • pyscf.grad.ump2 module
    • Grad
    • Gradients
      • Gradients.grad_elec()
    • grad_elec()
  • Module contents
    • Analytical nuclear gradients
• pyscf.gto package
  • Subpackages
    • pyscf.gto.basis package
      • Submodules
      • pyscf.gto.basis.bse module
      • pyscf.gto.basis.dyall_dz module
      • pyscf.gto.basis.dyall_qz module
      • pyscf.gto.basis.dyall_tz module
      • pyscf.gto.basis.dzp_dunning module
      • pyscf.gto.basis.faegre_dz module
      • pyscf.gto.basis.iglo3 module
      • pyscf.gto.basis.minao module
      • pyscf.gto.basis.parse_bfd_pp module
      • pyscf.gto.basis.parse_cp2k module
      • pyscf.gto.basis.parse_cp2k_pp module
      • pyscf.gto.basis.parse_gaussian module
      • pyscf.gto.basis.parse_molpro module
      • pyscf.gto.basis.parse_nwchem module
      • pyscf.gto.basis.parse_nwchem_ecp module
      • Module contents
  • Submodules
  • pyscf.gto.cmd_args module
    • cmd_args()
  • pyscf.gto.ecp module
    • core_configuration()
    • so_by_shell()
    • type1_by_shell()
    • type2_by_shell()
  • pyscf.gto.eval_gto module
    • eval_gto()
    • make_screen_index()
  • pyscf.gto.ft_ao module
    • ft_ao()
    • ft_aopair()
  • pyscf.gto.mole module
    • M()
    • Mole
      • Mole.DFT
      • Mole.DHF
      • Mole.DKS
      • Mole.GHF
      • Mole.GKS
      • Mole.HF
      • Mole.KS
      • Mole.RDKS
      • Mole.RHF
      • Mole.RKS
      • Mole.ROHF
      • Mole.ROKS
      • Mole.UDKS
      • Mole.UHF
      • Mole.UKS
      • Mole.X2C
      • Mole.X2C_HF
      • Mole.X2C_KS
      • Mole.ao2mo()
      • Mole.fromfile()
      • Mole.fromstring()
      • Mole.inertia_moment()
      • Mole.to_cell()
      • Mole.tofile()
      • Mole.tostring()
    • MoleBase
      • MoleBase.ao_labels()
      • MoleBase.ao_loc
      • MoleBase.ao_loc_2c()
      • MoleBase.ao_loc_nr()
      • MoleBase.ao_rotation_matrix()
      • MoleBase.aoslice_2c_by_atom()
      • MoleBase.aoslice_by_atom()
      • MoleBase.aoslice_nr_by_atom()
      • MoleBase.apply()
      • MoleBase.atom_charge()
      • MoleBase.atom_charges()
      • MoleBase.atom_coord()
      • MoleBase.atom_coords()
      • MoleBase.atom_mass_list()
      • MoleBase.atom_nelec_core()
      • MoleBase.atom_nshells()
      • MoleBase.atom_pure_symbol()
      • MoleBase.atom_shell_ids()
      • MoleBase.atom_symbol()
      • MoleBase.bas_angular()
      • MoleBase.bas_atom()
      • MoleBase.bas_coord()
      • MoleBase.bas_ctr_coeff()
      • MoleBase.bas_exp()
      • MoleBase.bas_exps()
      • MoleBase.bas_kappa()
      • MoleBase.bas_len_cart()
      • MoleBase.bas_len_spinor()
      • MoleBase.bas_nctr()
      • MoleBase.bas_nprim()
      • MoleBase.build()
      • MoleBase.cart
      • MoleBase.cart2sph_coeff()
      • MoleBase.cart_labels()
      • MoleBase.charge
      • MoleBase.condense_to_shell()
      • MoleBase.copy()
      • MoleBase.decontract_basis()
      • MoleBase.dump_input()
      • MoleBase.dumps()
      • MoleBase.elements
      • MoleBase.energy_nuc()
      • MoleBase.etbs()
      • MoleBase.eval_ao()
      • MoleBase.eval_gto()
      • MoleBase.expand_etb()
      • MoleBase.expand_etbs()
      • MoleBase.format_atom()
      • MoleBase.format_basis()
      • MoleBase.format_ecp()
      • MoleBase.format_pseudo()
      • MoleBase.get_ao_indices()
      • MoleBase.get_enuc()
      • MoleBase.get_overlap_cond()
      • MoleBase.gto_norm()
      • MoleBase.has_ecp()
      • MoleBase.has_ecp_soc()
      • MoleBase.incore_anyway
      • MoleBase.intor()
      • MoleBase.intor_asymmetric()
      • MoleBase.intor_by_shell()
      • MoleBase.intor_symmetric()
      • MoleBase.kernel()
      • MoleBase.loads()
      • MoleBase.loads_()
      • MoleBase.make_atm_env()
      • MoleBase.make_bas_env()
      • MoleBase.make_ecp_env()
      • MoleBase.make_env()
      • MoleBase.max_memory
      • MoleBase.ms
      • MoleBase.multiplicity
      • MoleBase.nao
      • MoleBase.nao_2c()
      • MoleBase.nao_2c_range()
      • MoleBase.nao_cart()
      • MoleBase.nao_nr()
      • MoleBase.nao_nr_range()
      • MoleBase.natm
      • MoleBase.nbas
      • MoleBase.nelec
      • MoleBase.nelectron
      • MoleBase.npgto_nr()
      • MoleBase.offset_2c_by_atom()
      • MoleBase.offset_ao_by_atom()
      • MoleBase.offset_nr_by_atom()
      • MoleBase.omega
      • MoleBase.output
      • MoleBase.pack()
      • MoleBase.search_ao_label()
      • MoleBase.search_ao_nr()
      • MoleBase.search_ao_r()
      • MoleBase.search_shell_id()
      • MoleBase.set_common_orig()
      • MoleBase.set_common_orig_()
      • MoleBase.set_common_origin()
      • MoleBase.set_common_origin_()
      • MoleBase.set_f12_zeta()
      • MoleBase.set_geom_()
      • MoleBase.set_nuc_mod()
      • MoleBase.set_nuc_mod_()
      • MoleBase.set_range_coulomb()
      • MoleBase.set_range_coulomb_()
      • MoleBase.set_rinv_orig()
      • MoleBase.set_rinv_orig_()
      • MoleBase.set_rinv_origin()
      • MoleBase.set_rinv_origin_()
      • MoleBase.set_rinv_zeta()
      • MoleBase.set_rinv_zeta_()
      • MoleBase.sph2spinor_coeff()
      • MoleBase.sph_labels()
      • MoleBase.spheric_labels()
      • MoleBase.spin
      • MoleBase.spinor_labels()
      • MoleBase.symmetry
      • MoleBase.symmetry_subgroup
      • MoleBase.time_reversal_map()
      • MoleBase.tmap()
      • MoleBase.to_uncontracted_cartesian_basis()
      • MoleBase.tot_electrons()
      • MoleBase.unit
      • MoleBase.unpack()
      • MoleBase.unpack_()
      • MoleBase.update()
      • MoleBase.update_from_chk()
      • MoleBase.verbose
      • MoleBase.with_common_orig()
      • MoleBase.with_common_origin()
      • MoleBase.with_integral_screen()
      • MoleBase.with_long_range_coulomb()
      • MoleBase.with_range_coulomb()
      • MoleBase.with_rinv_as_nucleus()
      • MoleBase.with_rinv_at_nucleus()
      • MoleBase.with_rinv_orig()
      • MoleBase.with_rinv_origin()
      • MoleBase.with_rinv_zeta()
      • MoleBase.with_short_range_coulomb()
    • ao_labels()
    • ao_loc_2c()
    • ao_loc_nr()
    • ao_rotation_matrix()
    • aoslice_by_atom()
    • atom_mass_list()
    • atom_types()
    • cart2j_kappa()
    • cart2j_l()
    • cart2sph()
    • cart2spinor_kappa()
    • cart2spinor_l()
    • cart2zmat()
    • cart_labels()
    • chiral_mol()
    • classical_coulomb_energy()
    • classify_ecp_pseudo()
    • conc_env()
    • conc_mol()
    • condense_to_shell()
    • copy()
    • decontract_basis()
    • dumps()
    • dyall_nuc_mod()
    • energy_nuc()
    • etbs()
    • expand_etb()
    • expand_etbs()
    • fakemol_for_charges()
    • filatov_nuc_mod()
    • format_atom()
    • format_basis()
    • format_ecp()
    • format_pseudo()
    • from_zmatrix()
    • fromfile()
    • fromstring()
    • gaussian_int()
    • get_overlap_cond()
    • gto_norm()
    • inertia_moment()
    • inter_distance()
    • intor_cross()
    • is_au()
    • is_same_mol()
    • len_cart()
    • len_spinor()
    • loads()
    • make_atm_env()
    • make_bas_env()
    • make_ecp_env()
    • make_env()
    • nao_2c()
    • nao_2c_range()
    • nao_cart()
    • nao_nr()
    • nao_nr_range()
    • npgto_nr()
    • offset_2c_by_atom()
    • offset_nr_by_atom()
    • pack()
    • same_basis_set()
    • same_mol()
    • search_ao_label()
    • search_ao_nr()
    • search_ao_r()
    • search_shell_id()
    • sph2spinor_kappa()
    • sph2spinor_l()
    • sph_labels()
    • spheric_labels()
    • spherical_labels()
    • spinor_labels()
    • time_reversal_map()
    • to_uncontracted_cartesian_basis()
    • tofile()
    • tostring()
    • tot_electrons()
    • uncontract()
    • uncontracted_basis()
    • unpack()
    • zmat()
    • zmat2cart()
  • pyscf.gto.moleintor module
    • ascint3()
    • getints()
    • getints2c()
    • getints3c()
    • getints4c()
    • getints_by_shell()
    • make_cintopt()
    • make_loc()
  • pyscf.gto.pp_int module
    • get_gth_pp()
  • Module contents
• pyscf.gw package
  • Submodules
  • pyscf.gw.gw_ac module
    • AC_pade_thiele_diag()
    • AC_twopole_diag()
    • GWAC
      • GWAC.ac
      • GWAC.ao2mo()
      • GWAC.dump_flags()
      • GWAC.get_frozen_mask()
      • GWAC.get_nmo()
      • GWAC.get_nocc()
      • GWAC.kernel()
      • GWAC.linearized
      • GWAC.nmo
      • GWAC.nocc
    • get_rho_response()
    • get_sigma_diag()
    • kernel()
    • pade_thiele()
    • thiele()
    • two_pole()
    • two_pole_fit()
  • pyscf.gw.gw_cd module
    • GWCD
      • GWCD.ao2mo()
      • GWCD.dump_flags()
      • GWCD.eta
      • GWCD.get_frozen_mask()
      • GWCD.get_nmo()
      • GWCD.get_nocc()
      • GWCD.kernel()
      • GWCD.linearized
      • GWCD.nmo
      • GWCD.nocc
    • get_WmnI_diag()
    • get_rho_response()
    • get_rho_response_R()
    • get_sigmaI_diag()
    • get_sigmaR_diag()
    • get_sigma_diag()
    • kernel()
  • pyscf.gw.gw_exact module
    • GWExact
      • GWExact.ao2mo()
      • GWExact.dump_flags()
      • GWExact.eta
      • GWExact.get_frozen_mask()
      • GWExact.get_g()
      • GWExact.get_g0()
      • GWExact.get_nmo()
      • GWExact.get_nocc()
      • GWExact.kernel()
      • GWExact.linearized
      • GWExact.nmo
      • GWExact.nocc
      • GWExact.reset()
    • get_g()
    • get_sigma_deriv_element()
    • get_sigma_element()
    • kernel()
  • pyscf.gw.gw_slow module
    • AbstractIMDS
      • AbstractIMDS.entire_space()
      • AbstractIMDS.get_rhs()
      • AbstractIMDS.get_sigma_element()
      • AbstractIMDS.initial_guess()
      • AbstractIMDS.orb_dims
      • AbstractIMDS.quasiparticle_eq()
    • GW
      • GW.base_imds
      • GW.kernel()
    • IMDS
      • IMDS.construct_tdm()
      • IMDS.entire_space
      • IMDS.get_rhs()
      • IMDS.get_sigma_element()
      • IMDS.initial_guess()
    • LoggingFunction
      • LoggingFunction.plot_call_history()
      • LoggingFunction.x
      • LoggingFunction.y
    • corrected_moe()
    • kernel()
  • pyscf.gw.rpa module
    • RPA
      • RPA.ao2mo()
      • RPA.dump_flags()
      • RPA.get_frozen_mask()
      • RPA.get_nmo()
      • RPA.get_nocc()
      • RPA.kernel()
      • RPA.nmo
      • RPA.nocc
    • get_rho_response()
    • get_rpa_ecorr()
    • kernel()
  • pyscf.gw.ugw_ac module
    • AC_pade_thiele_diag()
    • AC_twopole_diag()
    • UGWAC
      • UGWAC.ac
      • UGWAC.ao2mo()
      • UGWAC.dump_flags()
      • UGWAC.get_frozen_mask()
      • UGWAC.get_nmo()
      • UGWAC.get_nocc()
      • UGWAC.kernel()
      • UGWAC.linearized
      • UGWAC.nmo
      • UGWAC.nocc
    • get_rho_response()
    • get_sigma_diag()
    • kernel()
    • pade_thiele()
    • thiele()
    • two_pole()
    • two_pole_fit()
  • pyscf.gw.urpa module
    • URPA
      • URPA.ao2mo()
      • URPA.dump_flags()
      • URPA.get_frozen_mask()
      • URPA.get_nmo()
      • URPA.get_nocc()
      • URPA.kernel()
    • get_rho_response()
    • get_rpa_ecorr()
    • kernel()
  • Module contents
    • GW()
• pyscf.hessian package
  • Submodules
  • pyscf.hessian.rhf module
    • Hessian
      • Hessian.gen_hop()
      • Hessian.get_hcore()
      • Hessian.hcore_generator()
      • Hessian.hess()
      • Hessian.hess_elec()
      • Hessian.hess_nuc()
      • Hessian.kernel()
      • Hessian.make_h1()
      • Hessian.partial_hess_elec()
      • Hessian.solve_mo1()
    • gen_hop()
    • gen_vind()
    • get_hcore()
    • get_ovlp()
    • hess_elec()
    • hess_nuc()
    • make_h1()
    • partial_hess_elec()
    • solve_mo1()
  • pyscf.hessian.rks module
    • Hessian
      • Hessian.make_h1()
      • Hessian.partial_hess_elec()
    • make_h1()
    • partial_hess_elec()
  • pyscf.hessian.thermo module
    • dump_normal_mode()
    • dump_thermo()
    • harmonic_analysis()
    • rotation_const()
    • rotational_symmetry_number()
    • thermo()
  • pyscf.hessian.uhf module
    • Hessian
      • Hessian.gen_hop()
      • Hessian.hess_elec()
      • Hessian.make_h1()
      • Hessian.partial_hess_elec()
      • Hessian.solve_mo1()
    • gen_hop()
    • gen_vind()
    • hess_elec()
    • make_h1()
    • partial_hess_elec()
    • solve_mo1()
  • pyscf.hessian.uks module
    • Hessian
      • Hessian.make_h1()
      • Hessian.partial_hess_elec()
    • make_h1()
    • partial_hess_elec()
  • Module contents
• pyscf.lib package
  • Submodules
  • pyscf.lib.chkfile module
    • dump()
    • dump_chkfile_key()
    • dump_mol()
    • load()
    • load_chkfile_key()
    • load_mol()
    • save()
    • save_mol()
  • pyscf.lib.diis module
    • DIIS
      • DIIS.extrapolate()
      • DIIS.get_err_vec()
      • DIIS.get_num_vec()
      • DIIS.get_vec()
      • DIIS.push_err_vec()
      • DIIS.push_vec()
      • DIIS.restore()
      • DIIS.update()
    • restore()
  • pyscf.lib.exceptions module
    • BasisNotFoundError
    • PointGroupSymmetryError
  • pyscf.lib.libagf2 module
  • pyscf.lib.libao2mo module
  • pyscf.lib.libcc module
  • pyscf.lib.libcgto module
  • pyscf.lib.libcvhf module
  • pyscf.lib.libdft module
  • pyscf.lib.libfci module
  • pyscf.lib.libmcscf module
  • pyscf.lib.libnp_helper module
  • pyscf.lib.libopenblas-r0-f650aae0 module
  • pyscf.lib.libpbc module
  • pyscf.lib.libri module
  • pyscf.lib.libxc_itrf module
  • pyscf.lib.libxcfun_itrf module
  • pyscf.lib.linalg_helper module
    • LinearDependenceError
    • cho_solve()
    • davidson()
    • davidson1()
    • davidson_nosym()
    • davidson_nosym1()
    • dgeev()
    • dgeev1()
    • dsolve()
    • dsyev()
    • eig()
    • eigh()
    • eigh_by_blocks()
    • krylov()
    • make_diag_precond()
    • pick_real_eigs()
    • safe_eigh()
    • solve()
  • pyscf.lib.logger module
    • Log level
    • timer
    • Logger
      • Logger.debug()
      • Logger.debug1()
      • Logger.debug2()
      • Logger.debug3()
      • Logger.debug4()
      • Logger.error()
      • Logger.info()
      • Logger.log()
      • Logger.note()
      • Logger.timer()
      • Logger.timer_debug1()
      • Logger.warn()
    • debug()
    • debug1()
    • debug2()
    • debug3()
    • debug4()
    • error()
    • flush()
    • info()
    • log()
    • new_logger()
    • note()
    • stdout()
    • timer()
    • timer_debug1()
    • warn()
  • pyscf.lib.misc module
    • GradScanner
      • GradScanner.converged
      • GradScanner.e_tot
      • GradScanner.undo_scanner()
    • H5TmpFile
    • ProcessRuntimeError
    • ProcessWithReturnValue
      • ProcessWithReturnValue.get()
      • ProcessWithReturnValue.join()
    • SinglePointScanner
      • SinglePointScanner.undo_scanner()
    • StreamObject
      • StreamObject.apply()
      • StreamObject.check_sanity()
      • StreamObject.copy()
      • StreamObject.kernel()
      • StreamObject.post_kernel()
      • StreamObject.pre_kernel()
      • StreamObject.run()
      • StreamObject.set()
      • StreamObject.stdout
      • StreamObject.verbose
      • StreamObject.view()
    • ThreadRuntimeError
    • ThreadWithReturnValue
      • ThreadWithReturnValue.get()
      • ThreadWithReturnValue.join()
    • ThreadWithTraceBack
      • ThreadWithTraceBack.join()
    • alias()
    • arg_first_match()
    • background()
    • background_process()
    • background_thread()
    • bg()
    • bg_process()
    • bg_thread()
    • bp()
    • c_double_arr()
    • c_double_p
    • c_int_arr()
    • c_int_p
    • c_null_ptr
    • call_in_background
    • capture_stdout
      • capture_stdout.read()
    • check_sanity()
    • class_as_method()
    • ctypes_stdout
    • current_memory()
    • drop_class()
    • f_double_arr()
    • f_int_arr()
    • find_if()
    • finger()
    • fingerprint()
    • flatten()
    • fp()
    • git_info()
    • index_tril_to_pair()
    • invalid_method()
    • isinteger()
    • isintsequence()
    • issequence()
    • izip()
    • light_speed
    • load_library()
    • make_class()
    • map_with_prefetch()
    • member()
    • module_method()
    • ndpointer()
    • num_threads()
    • omnimethod
    • overwrite_mro()
    • prange()
    • prange_split()
    • prange_tril()
    • quite_run
    • remove_dup()
    • remove_if()
    • replace_class()
    • repo_info()
    • set_class()
    • square_mat_in_trilu_indices()
    • temporary_env
    • tril_product()
    • view()
    • with_doc()
    • with_multiproc_nproc
    • with_omp_threads
  • pyscf.lib.numpy_helper module
    • NPArrayWithTag
    • base_repr_int()
    • cartesian_prod()
    • cleanse()
    • cond()
    • condense()
    • ddot()
    • direct_sum()
    • dot()
    • einsum()
    • expm()
    • frompointer()
    • hermi_sum()
    • hermi_triu()
    • inv_base_repr_int()
    • isin_1d()
    • locs_to_indices()
    • pack_tril()
    • solve_lineq_by_SVD()
    • split_reshape()
    • tag_array()
    • take_2d()
    • takebak_2d()
    • transpose()
    • transpose_sum()
    • unpack_row()
    • unpack_tril()
    • zdot()
    • zdotCN()
    • zdotNC()
    • zdotNN()
  • pyscf.lib.parameters module
    • Scratch directory
    • Maximum memory
  • pyscf.lib.scipy_helper module
    • pivoted_cholesky()
    • pivoted_cholesky_python()
  • Module contents
• pyscf.lo package
  • Submodules
  • pyscf.lo.boys module
    • BF
    • Boys
      • Boys.cost_function()
      • Boys.gen_g_hop()
      • Boys.get_grad()
    • FB
    • OrbitalLocalizer
      • OrbitalLocalizer.ah_max_cycle
      • OrbitalLocalizer.ah_start_tol
      • OrbitalLocalizer.ah_trust_region
      • OrbitalLocalizer.conv_tol
      • OrbitalLocalizer.conv_tol_grad
      • OrbitalLocalizer.cost_function()
      • OrbitalLocalizer.dump_flags()
      • OrbitalLocalizer.gen_g_hop()
      • OrbitalLocalizer.get_grad()
      • OrbitalLocalizer.get_init_guess()
      • OrbitalLocalizer.init_guess
      • OrbitalLocalizer.kernel()
      • OrbitalLocalizer.max_cycle
      • OrbitalLocalizer.max_iters
      • OrbitalLocalizer.max_stepsize
    • atomic_init_guess()
    • dipole_integral()
    • kernel()
  • pyscf.lo.cholesky module
    • cholesky_mos()
  • pyscf.lo.edmiston module
    • ER
    • Edmiston
    • EdmistonRuedenberg
      • EdmistonRuedenberg.cost_function()
      • EdmistonRuedenberg.gen_g_hop()
      • EdmistonRuedenberg.get_grad()
      • EdmistonRuedenberg.get_jk()
  • pyscf.lo.iao module
    • fast_iao_mullikan_pop()
    • iao()
    • reference_mol()
  • pyscf.lo.ibo module
    • MakeAtomIbOffsets()
    • MakeAtomInfos()
    • PM()
    • Pipek()
    • PipekMezey()
    • ibo()
    • ibo_loc()
    • shell_str()
  • pyscf.lo.nao module
    • nao()
    • prenao()
    • set_atom_conf()
  • pyscf.lo.orth module
    • lowdin()
    • orth_ao()
    • pre_orth_ao()
    • pre_orth_ao_atm_scf()
    • pre_orth_project_ano()
    • project_to_atomic_orbitals()
    • restore_ao_character()
    • schmidt()
    • vec_lowdin()
    • vec_schmidt()
    • weight_orth()
  • pyscf.lo.pipek module
    • PM
    • Pipek
    • PipekMezey
      • PipekMezey.atomic_pops()
      • PipekMezey.conv_tol
      • PipekMezey.cost_function()
      • PipekMezey.dump_flags()
      • PipekMezey.exponent
      • PipekMezey.gen_g_hop()
      • PipekMezey.get_grad()
      • PipekMezey.pop_method
    • atomic_pops()
  • pyscf.lo.vvo module
    • livvo()
    • vvo()
  • Module contents
• pyscf.mcscf package
  • Submodules
  • pyscf.mcscf.PiOS module
    • Atoms_w_Coords()
    • FindValenceAoIndices()
    • GetCovalentRadius()
    • GetNumPiElec()
    • GetPzOrientation()
    • MakeIaosRaw()
    • MakeOverlappingOrbSubspace()
    • MakePiOS()
    • MakePiSystemOrbitals()
    • MakePzMinaoVectors()
    • MakeShells()
    • MakeShellsForElement()
    • MakeSmh()
    • SemiCanonicalize()
    • mdot()
    • rmsd()
  • pyscf.mcscf.addons module
    • StateAverageFCISolver
      • StateAverageFCISolver.approx_kernel()
      • StateAverageFCISolver.dump_flags()
      • StateAverageFCISolver.kernel()
      • StateAverageFCISolver.make_rdm1()
      • StateAverageFCISolver.make_rdm12()
      • StateAverageFCISolver.make_rdm12s()
      • StateAverageFCISolver.make_rdm1s()
      • StateAverageFCISolver.states_make_rdm1()
      • StateAverageFCISolver.states_make_rdm12()
      • StateAverageFCISolver.states_make_rdm12s()
      • StateAverageFCISolver.states_make_rdm1s()
      • StateAverageFCISolver.states_trans_rdm12()
      • StateAverageFCISolver.trans_rdm12()
      • StateAverageFCISolver.undo_state_average()
    • StateAverageMCSCF
      • StateAverageMCSCF.Gradients()
      • StateAverageMCSCF.e_average
      • StateAverageMCSCF.e_states
      • StateAverageMCSCF.nuc_grad_method()
      • StateAverageMCSCF.undo_state_average()
      • StateAverageMCSCF.weights
    • StateAverageMCSCFSolver
      • StateAverageMCSCFSolver.Gradients()
    • StateAverageMixFCISolver
      • StateAverageMixFCISolver.approx_kernel()
      • StateAverageMixFCISolver.kernel()
      • StateAverageMixFCISolver.large_ci
      • StateAverageMixFCISolver.make_rdm1()
      • StateAverageMixFCISolver.make_rdm12()
      • StateAverageMixFCISolver.make_rdm12s()
      • StateAverageMixFCISolver.make_rdm1s()
      • StateAverageMixFCISolver.spin_square
      • StateAverageMixFCISolver.states_make_rdm1()
      • StateAverageMixFCISolver.states_make_rdm12()
      • StateAverageMixFCISolver.states_make_rdm12s()
      • StateAverageMixFCISolver.states_make_rdm1s()
      • StateAverageMixFCISolver.states_trans_rdm12()
      • StateAverageMixFCISolver.trans_rdm12()
      • StateAverageMixFCISolver.transform_ci_for_orbital_rotation
      • StateAverageMixFCISolver.undo_state_average()
    • StateAverageMixFCISolver_solver_args
    • StateAverageMixFCISolver_state_args
    • StateSpecificFCISolver
      • StateSpecificFCISolver.approx_kernel()
      • StateSpecificFCISolver.kernel()
      • StateSpecificFCISolver.undo_state_specific()
    • cas_natorb()
    • caslst_by_irrep()
    • get_fock()
    • get_spin_square()
    • make_natural_orbitals()
    • make_rdm1()
    • make_rdm12()
    • make_rdm1s()
    • make_spin_casdm1()
    • map2hf()
    • project_init_guess()
    • project_init_guess_old()
    • select_mo_by_irrep()
    • sort_mo()
    • sort_mo_by_irrep()
    • spin_square()
    • state_average()
    • state_average_()
    • state_average_mix()
    • state_average_mix_()
    • state_specific()
    • state_specific_()
  • pyscf.mcscf.apc module
    • APC
      • APC.kernel()
    • Chooser
      • Chooser.kernel()
  • pyscf.mcscf.avas module
    • AVAS
      • AVAS.dump_flags()
      • AVAS.kernel()
    • avas()
    • kernel()
  • pyscf.mcscf.casci module
    • CASBase
      • CASBase.analyze()
      • CASBase.ao2mo()
      • CASBase.canonicalization
      • CASBase.canonicalize()
      • CASBase.canonicalize_()
      • CASBase.cas_natorb()
      • CASBase.cas_natorb_()
      • CASBase.casci()
      • CASBase.check_sanity()
      • CASBase.density_fit()
      • CASBase.dump_flags()
      • CASBase.energy_nuc()
      • CASBase.fix_spin()
      • CASBase.fix_spin_()
      • CASBase.get_fock()
      • CASBase.get_h1cas()
      • CASBase.get_h1eff()
      • CASBase.get_h2cas()
      • CASBase.get_h2eff()
      • CASBase.get_hcore()
      • CASBase.get_jk()
      • CASBase.get_veff()
      • CASBase.h1e_for_cas()
      • CASBase.kernel()
      • CASBase.make_rdm1()
      • CASBase.make_rdm1s()
      • CASBase.natorb
      • CASBase.ncore
      • CASBase.nuc_grad_method()
      • CASBase.reset()
      • CASBase.sfx2c1e()
      • CASBase.sort_mo()
      • CASBase.sorting_mo_energy
      • CASBase.state_average()
      • CASBase.state_average_()
      • CASBase.state_specific_()
      • CASBase.x2c()
      • CASBase.x2c1e()
    • CASCI
      • CASCI.Gradients()
      • CASCI.as_scanner()
      • CASCI.casci()
      • CASCI.get_h2eff()
      • CASCI.kernel()
      • CASCI.nuc_grad_method()
    • CASCI_Scanner
    • analyze()
    • as_scanner()
    • canonicalize()
    • cas_natorb()
    • get_fock()
    • h1e_for_cas()
    • kernel()
  • pyscf.mcscf.casci_symm module
    • CASCI
    • SymAdaptedCASCI
      • SymAdaptedCASCI.kernel()
      • SymAdaptedCASCI.sort_mo_by_irrep()
      • SymAdaptedCASCI.wfnsym
    • eig()
    • label_symmetry_()
  • pyscf.mcscf.chkfile module
    • dump_mcscf()
    • load_mcscf()
  • pyscf.mcscf.df module
    • approx_hessian()
    • density_fit()
    • prange()
  • pyscf.mcscf.dmet_cas module
    • dmet_cas()
    • guess_cas()
    • kernel()
    • search_for_degeneracy()
    • symmetrize()
  • pyscf.mcscf.mc1step module
    • CASSCF
      • CASSCF.Gradients()
      • CASSCF.ah_conv_tol
      • CASSCF.ah_grad_trust_region
      • CASSCF.ah_level_shift
      • CASSCF.ah_lindep
      • CASSCF.ah_max_cycle
      • CASSCF.ah_scheduler()
      • CASSCF.ah_start_cycle
      • CASSCF.ah_start_tol
      • CASSCF.ao2mo()
      • CASSCF.ao2mo_level
      • CASSCF.approx_hessian()
      • CASSCF.as_scanner()
      • CASSCF.callback
      • CASSCF.canonicalization
      • CASSCF.casci()
      • CASSCF.chk_ci
      • CASSCF.ci_grad_trust_region
      • CASSCF.ci_response_space
      • CASSCF.ci_update_dep
      • CASSCF.conv_tol
      • CASSCF.conv_tol_grad
      • CASSCF.dump_chk()
      • CASSCF.dump_flags()
      • CASSCF.extrasym
      • CASSCF.gen_g_hop()
      • CASSCF.get_grad()
      • CASSCF.get_h2eff()
      • CASSCF.grad_update_dep
      • CASSCF.internal_rotation
      • CASSCF.kernel()
      • CASSCF.kf_interval
      • CASSCF.kf_trust_region
      • CASSCF.max_cycle
      • CASSCF.max_cycle_macro
      • CASSCF.max_cycle_micro
      • CASSCF.max_orb_stepsize
      • CASSCF.max_stepsize
      • CASSCF.max_stepsize_scheduler()
      • CASSCF.mc1step()
      • CASSCF.mc2step()
      • CASSCF.micro_cycle_scheduler()
      • CASSCF.natorb
      • CASSCF.newton()
      • CASSCF.nuc_grad_method()
      • CASSCF.pack_uniq_var()
      • CASSCF.reset()
      • CASSCF.rotate_mo()
      • CASSCF.rotate_orb_cc()
      • CASSCF.scale_restoration
      • CASSCF.small_rot_tol
      • CASSCF.solve_approx_ci()
      • CASSCF.sorting_mo_energy
      • CASSCF.uniq_var_indices()
      • CASSCF.unpack_uniq_var()
      • CASSCF.update()
      • CASSCF.update_ao2mo()
      • CASSCF.update_casdm()
      • CASSCF.update_from_chk()
      • CASSCF.update_jk_in_ah()
      • CASSCF.update_rotate_matrix()
      • CASSCF.with_dep4
    • CASSCF_Scanner
    • as_scanner()
    • expmat()
    • gen_g_hop()
    • kernel()
    • max_stepsize_scheduler()
    • rotate_orb_cc()
  • pyscf.mcscf.mc1step_symm module
    • CASSCF
    • SymAdaptedCASSCF
      • SymAdaptedCASSCF.kernel()
      • SymAdaptedCASSCF.mc1step()
      • SymAdaptedCASSCF.mc2step()
      • SymAdaptedCASSCF.newton()
      • SymAdaptedCASSCF.rotate_mo()
      • SymAdaptedCASSCF.sort_mo_by_irrep()
      • SymAdaptedCASSCF.uniq_var_indices()
      • SymAdaptedCASSCF.wfnsym
  • pyscf.mcscf.mc2step module
    • kernel()
  • pyscf.mcscf.mc_ao2mo module
    • prange()
    • trans_e1_incore()
    • trans_e1_outcore()
  • pyscf.mcscf.newton_casscf module
    • CASSCF
      • CASSCF.casci()
      • CASSCF.dump_flags()
      • CASSCF.kernel()
      • CASSCF.update_ao2mo()
    • extract_rotation()
    • gen_g_hop()
    • kernel()
    • update_orb_ci()
  • pyscf.mcscf.newton_casscf_symm module
    • CASSCF
      • CASSCF.kernel()
      • CASSCF.rotate_mo()
      • CASSCF.uniq_var_indices()
  • pyscf.mcscf.ucasci module
    • CASCI
    • UCASBase
      • UCASBase.analyze()
      • UCASBase.cas_natorb()
      • UCASBase.cas_natorb_()
      • UCASBase.check_sanity()
      • UCASBase.dump_flags()
      • UCASBase.fix_spin()
      • UCASBase.fix_spin_()
      • UCASBase.get_h1eff()
      • UCASBase.get_hcore()
      • UCASBase.get_veff()
      • UCASBase.make_rdm1()
      • UCASBase.make_rdm1s()
      • UCASBase.ncore
      • UCASBase.sort_mo()
      • UCASBase.spin_square()
    • UCASCI
      • UCASCI.as_scanner()
      • UCASCI.casci()
      • UCASCI.get_h2eff()
      • UCASCI.kernel()
    • extract_orbs()
    • h1e_for_cas()
    • kernel()
  • pyscf.mcscf.umc1step module
    • CASSCF
    • UCASSCF
      • UCASSCF.ah_conv_tol
      • UCASSCF.ah_grad_trust_region
      • UCASSCF.ah_level_shift
      • UCASSCF.ah_lindep
      • UCASSCF.ah_max_cycle
      • UCASSCF.ah_start_cycle
      • UCASSCF.ah_start_tol
      • UCASSCF.ao2mo()
      • UCASSCF.approx_cas_integral()
      • UCASSCF.as_scanner()
      • UCASSCF.callback
      • UCASSCF.casci()
      • UCASSCF.chk_ci
      • UCASSCF.ci_response_space
      • UCASSCF.conv_tol
      • UCASSCF.conv_tol_grad
      • UCASSCF.dump_chk()
      • UCASSCF.dump_flags()
      • UCASSCF.gen_g_hop()
      • UCASSCF.get_h2eff()
      • UCASSCF.internal_rotation
      • UCASSCF.kernel()
      • UCASSCF.kf_interval
      • UCASSCF.kf_trust_region
      • UCASSCF.max_cycle_macro
      • UCASSCF.max_cycle_micro
      • UCASSCF.max_orb_stepsize
      • UCASSCF.max_stepsize
      • UCASSCF.max_stepsize_scheduler()
      • UCASSCF.mc1step()
      • UCASSCF.mc2step()
      • UCASSCF.micro_cycle_scheduler()
      • UCASSCF.natorb
      • UCASSCF.pack_uniq_var()
      • UCASSCF.reset()
      • UCASSCF.rotate_mo()
      • UCASSCF.rotate_orb_cc()
      • UCASSCF.solve_approx_ci()
      • UCASSCF.uniq_var_indices()
      • UCASSCF.unpack_uniq_var()
      • UCASSCF.update_casdm()
      • UCASSCF.update_jk_in_ah()
      • UCASSCF.update_rotate_matrix()
      • UCASSCF.with_dep4
    • gen_g_hop()
    • kernel()
  • pyscf.mcscf.umc2step module
    • kernel()
  • pyscf.mcscf.umc_ao2mo module
    • trans_e1_incore()
    • trans_e1_outcore()
  • Module contents
    • CASCI()
    • CASSCF()
    • DFCASCI()
    • DFCASSCF()
    • RCASCI()
    • RCASSCF()
    • UCASCI()
    • UCASSCF()
    • density_fit()
    • newton()
• pyscf.md package
  • Submodules
  • pyscf.md.distributions module
    • MaxwellBoltzmannVelocity()
  • pyscf.md.integrators module
    • Frame
    • NVTBerendson
    • VelocityVerlet
    • kernel()
  • Module contents
    • Molecular Dynamics
    • set_seed()
• pyscf.mp package
  • Submodules
  • pyscf.mp.dfgmp2 module
    • DFGMP2
      • DFGMP2.ao2mo()
      • DFGMP2.init_amps()
      • DFGMP2.loop_ao2mo()
      • DFGMP2.make_rdm1()
      • DFGMP2.make_rdm2()
    • kernel()
  • pyscf.mp.dfmp2 module
    • DFMP2
      • DFMP2.ao2mo()
      • DFMP2.init_amps()
      • DFMP2.loop_ao2mo()
      • DFMP2.make_rdm1()
      • DFMP2.make_rdm2()
      • DFMP2.nuc_grad_method()
      • DFMP2.reset()
      • DFMP2.update_amps()
    • MP2
    • kernel()
  • pyscf.mp.dfmp2_native module
    • BatchSizeError
    • DFMP2
    • DFRMP2
      • DFRMP2.calculate_energy()
      • DFRMP2.calculate_integrals_()
      • DFRMP2.delete()
      • DFRMP2.dump_flags()
      • DFRMP2.e_tot
      • DFRMP2.has_ints
      • DFRMP2.kernel()
      • DFRMP2.make_natorbs()
      • DFRMP2.make_rdm1()
      • DFRMP2.make_rdm1_relaxed()
      • DFRMP2.make_rdm1_unrelaxed()
      • DFRMP2.nuc_grad_method()
    • MP2
    • RMP2
    • SCSDFMP2
    • SCSDFRMP2
      • SCSDFRMP2.dump_flags()
    • SCSMP2
    • SCSRMP2
    • emp2_rhf()
    • fock_response_rhf()
    • ints3c_cholesky()
    • make_rdm1()
    • orbgrad_from_Gamma()
    • rmp2_densities_contribs()
    • shellBatchGenerator()
    • solve_cphf_rhf()
  • pyscf.mp.dfump2_native module
    • DFMP2
    • DFUMP2
      • DFUMP2.calculate_energy()
      • DFUMP2.calculate_integrals_()
      • DFUMP2.delete()
      • DFUMP2.dump_flags()
      • DFUMP2.make_natorbs()
      • DFUMP2.make_rdm1()
      • DFUMP2.nuc_grad_method()
    • MP2
    • SCSDFMP2
    • SCSDFUMP2
      • SCSDFUMP2.dump_flags()
    • SCSMP2
    • SCSUMP2
    • UMP2
    • emp2_uhf()
    • fock_response_uhf()
    • make_rdm1()
    • solve_cphf_uhf()
    • ump2_densities_contribs()
  • pyscf.mp.gmp2 module
    • GMP2
      • GMP2.ao2mo()
      • GMP2.density_fit()
      • GMP2.energy()
      • GMP2.init_amps()
      • GMP2.make_rdm1()
      • GMP2.make_rdm2()
      • GMP2.nuc_grad_method()
      • GMP2.update_amps()
    • MP2
    • energy()
    • kernel()
    • make_rdm1()
    • make_rdm2()
    • update_amps()
  • pyscf.mp.mp2 module
    • MP2
      • MP2.Gradients()
      • MP2.ao2mo()
      • MP2.as_scanner()
      • MP2.conv_tol
      • MP2.conv_tol_normt
      • MP2.density_fit()
      • MP2.dump_flags()
      • MP2.e_tot
      • MP2.e_tot_scs
      • MP2.emp2
      • MP2.emp2_scs
      • MP2.energy()
      • MP2.get_e_hf()
      • MP2.get_frozen_mask()
      • MP2.get_nmo()
      • MP2.get_nocc()
      • MP2.init_amps()
      • MP2.kernel()
      • MP2.make_fno()
      • MP2.make_rdm1()
      • MP2.make_rdm2()
      • MP2.max_cycle
      • MP2.nmo
      • MP2.nocc
      • MP2.nuc_grad_method()
      • MP2.reset()
      • MP2.set_frozen()
      • MP2.update_amps()
    • MP2_Scanner
    • RMP2
    • as_scanner()
    • energy()
    • get_e_hf()
    • get_frozen_mask()
    • get_nmo()
    • get_nocc()
    • kernel()
    • make_fno()
    • make_rdm1()
    • make_rdm2()
    • update_amps()
  • pyscf.mp.mp2f12_slow module
    • energy_f12()
    • find_cabs()
    • trans()
  • pyscf.mp.ump2 module
    • MP2
    • UMP2
      • UMP2.Gradients()
      • UMP2.ao2mo()
      • UMP2.energy()
      • UMP2.get_frozen_mask()
      • UMP2.get_nmo()
      • UMP2.get_nocc()
      • UMP2.init_amps()
      • UMP2.make_fno()
      • UMP2.make_rdm1()
      • UMP2.make_rdm2()
      • UMP2.nuc_grad_method()
      • UMP2.update_amps()
    • energy()
    • get_frozen_mask()
    • get_nmo()
    • get_nocc()
    • kernel()
    • make_fno()
    • make_rdm1()
    • make_rdm2()
    • update_amps()
  • Module contents
    • GMP2()
    • MP2()
    • RMP2()
    • UMP2()
• pyscf.mrpt package
  • Submodules
  • pyscf.mrpt.nevpt2 module
    • NEVPT
      • NEVPT.canonicalize()
      • NEVPT.compress_approx()
      • NEVPT.for_dmrg()
      • NEVPT.get_hcore()
      • NEVPT.get_veff()
      • NEVPT.h1e_for_cas()
      • NEVPT.kernel()
      • NEVPT.load_ci()
      • NEVPT.reset()
    • Si()
    • Sij()
    • Sijr()
    • Sijrs()
    • Sir()
    • Sr()
    • Srs()
    • Srsi()
    • kernel()
    • make_a12()
    • make_a13()
    • make_a16()
    • make_a17()
    • make_a19()
    • make_a22()
    • make_a23()
    • make_a25()
    • make_a3()
    • make_a7()
    • make_a9()
    • make_hdm1()
    • make_hdm2()
    • make_hdm3()
    • make_k27()
    • sc_nevpt()
    • trans_e1_incore()
    • trans_e1_outcore()
  • Module contents
• pyscf.pbc package
  • Subpackages
    • pyscf.pbc.adc package
      • Submodules
      • pyscf.pbc.adc.dfadc module
      • pyscf.pbc.adc.kadc_ao2mo module
      • pyscf.pbc.adc.kadc_rhf module
      • pyscf.pbc.adc.kadc_rhf_amplitudes module
      • pyscf.pbc.adc.kadc_rhf_ea module
      • pyscf.pbc.adc.kadc_rhf_ip module
      • Module contents
    • pyscf.pbc.ao2mo package
      • Submodules
      • pyscf.pbc.ao2mo.eris module
      • Module contents
    • pyscf.pbc.cc package
      • Submodules
      • pyscf.pbc.cc.ccsd module
      • pyscf.pbc.cc.eom_kccsd_ghf module
      • pyscf.pbc.cc.eom_kccsd_rhf module
      • pyscf.pbc.cc.eom_kccsd_rhf_ea module
      • pyscf.pbc.cc.eom_kccsd_rhf_ip module
      • pyscf.pbc.cc.eom_kccsd_uhf module
      • pyscf.pbc.cc.kccsd module
      • pyscf.pbc.cc.kccsd_rhf module
      • pyscf.pbc.cc.kccsd_rhf_ksymm module
      • pyscf.pbc.cc.kccsd_t module
      • pyscf.pbc.cc.kccsd_t_rhf module
      • pyscf.pbc.cc.kccsd_t_rhf_slow module
      • pyscf.pbc.cc.kccsd_uhf module
      • pyscf.pbc.cc.kintermediates module
      • pyscf.pbc.cc.kintermediates_rhf module
      • pyscf.pbc.cc.kintermediates_rhf_ksymm module
      • pyscf.pbc.cc.kintermediates_uhf module
      • pyscf.pbc.cc.kuccsd_rdm module
      • Module contents
    • pyscf.pbc.ci package
      • Submodules
      • pyscf.pbc.ci.cisd module
      • pyscf.pbc.ci.kcis_rhf module
      • Module contents
    • pyscf.pbc.df package
      • Submodules
      • pyscf.pbc.df.aft module
      • pyscf.pbc.df.aft_ao2mo module
      • pyscf.pbc.df.aft_jk module
      • pyscf.pbc.df.df module
      • pyscf.pbc.df.df_ao2mo module
      • pyscf.pbc.df.df_jk module
      • pyscf.pbc.df.fft module
      • pyscf.pbc.df.fft_ao2mo module
      • pyscf.pbc.df.fft_jk module
      • pyscf.pbc.df.ft_ao module
      • pyscf.pbc.df.gdf_builder module
      • pyscf.pbc.df.incore module
      • pyscf.pbc.df.mdf module
      • pyscf.pbc.df.mdf_ao2mo module
      • pyscf.pbc.df.mdf_jk module
      • pyscf.pbc.df.outcore module
      • pyscf.pbc.df.rsdf module
      • pyscf.pbc.df.rsdf_builder module
      • pyscf.pbc.df.rsdf_helper module
      • pyscf.pbc.df.rsdf_jk module
      • Module contents
    • pyscf.pbc.dft package
      • Submodules
      • pyscf.pbc.dft.cdft module
      • pyscf.pbc.dft.gen_grid module
      • pyscf.pbc.dft.gks module
      • pyscf.pbc.dft.kgks module
      • pyscf.pbc.dft.krks module
      • pyscf.pbc.dft.krks_ksymm module
      • pyscf.pbc.dft.krkspu module
      • pyscf.pbc.dft.krkspu_ksymm module
      • pyscf.pbc.dft.kroks module
      • pyscf.pbc.dft.kuks module
      • pyscf.pbc.dft.kuks_ksymm module
      • pyscf.pbc.dft.kukspu module
      • pyscf.pbc.dft.kukspu_ksymm module
      • pyscf.pbc.dft.multigrid module
      • pyscf.pbc.dft.numint module
      • pyscf.pbc.dft.numint2c module
      • pyscf.pbc.dft.rks module
      • pyscf.pbc.dft.roks module
      • pyscf.pbc.dft.uks module
      • Module contents
    • pyscf.pbc.eph package
      • Submodules
      • pyscf.pbc.eph.eph_fd module
      • Module contents
    • pyscf.pbc.geomopt package
      • Submodules
      • pyscf.pbc.geomopt.geometric_solver module
      • Module contents
    • pyscf.pbc.grad package
      • Submodules
      • pyscf.pbc.grad.krhf module
      • pyscf.pbc.grad.krks module
      • pyscf.pbc.grad.kuhf module
      • pyscf.pbc.grad.kuks module
      • Module contents
    • pyscf.pbc.gto package
      • Subpackages
      • Submodules
      • pyscf.pbc.gto.cell module
      • pyscf.pbc.gto.ecp module
      • pyscf.pbc.gto.eval_gto module
      • Module contents
    • pyscf.pbc.gw package
      • Submodules
      • pyscf.pbc.gw.gw_slow module
      • pyscf.pbc.gw.kgw_slow module
      • pyscf.pbc.gw.kgw_slow_supercell module
      • pyscf.pbc.gw.krgw_ac module
      • pyscf.pbc.gw.krgw_cd module
      • pyscf.pbc.gw.kugw_ac module
      • Module contents
    • pyscf.pbc.lib package
      • Submodules
      • pyscf.pbc.lib.arnoldi module
      • pyscf.pbc.lib.chkfile module
      • pyscf.pbc.lib.kpts module
      • pyscf.pbc.lib.kpts_helper module
      • pyscf.pbc.lib.ktensor module
      • pyscf.pbc.lib.linalg_helper module
      • Module contents
    • pyscf.pbc.mp package
      • Submodules
      • pyscf.pbc.mp.kmp2 module
      • pyscf.pbc.mp.kmp2_ksymm module
      • pyscf.pbc.mp.kmp2_stagger module
      • pyscf.pbc.mp.kump2 module
      • pyscf.pbc.mp.mp2 module
      • Module contents
    • pyscf.pbc.mpicc package
      • Submodules
      • pyscf.pbc.mpicc.kccsd_rhf module
      • pyscf.pbc.mpicc.kintermediates_rhf module
      • pyscf.pbc.mpicc.mpi_kpoint_helper module
      • Module contents
    • pyscf.pbc.mpitools package
      • Submodules
      • pyscf.pbc.mpitools.mpi module
      • pyscf.pbc.mpitools.mpi_blksize module
      • pyscf.pbc.mpitools.mpi_helper module
      • pyscf.pbc.mpitools.mpi_load_balancer module
      • pyscf.pbc.mpitools.mpi_pool module
      • Module contents
    • pyscf.pbc.scf package
      • Submodules
      • pyscf.pbc.scf.addons module
      • pyscf.pbc.scf.chkfile module
      • pyscf.pbc.scf.cphf module
      • pyscf.pbc.scf.ghf module
      • pyscf.pbc.scf.hf module
      • pyscf.pbc.scf.kghf module
      • pyscf.pbc.scf.kghf_ksymm module
      • pyscf.pbc.scf.khf module
      • pyscf.pbc.scf.khf_ksymm module
      • pyscf.pbc.scf.krohf module
      • pyscf.pbc.scf.kuhf module
      • pyscf.pbc.scf.kuhf_ksymm module
      • pyscf.pbc.scf.newton_ah module
      • pyscf.pbc.scf.rohf module
      • pyscf.pbc.scf.rsjk module
      • pyscf.pbc.scf.scfint module
      • pyscf.pbc.scf.stability module
      • pyscf.pbc.scf.uhf module
      • Module contents
    • pyscf.pbc.symm package
      • Submodules
      • pyscf.pbc.symm.basis module
      • pyscf.pbc.symm.geom module
      • pyscf.pbc.symm.group module
      • pyscf.pbc.symm.pyscf_spglib module
      • pyscf.pbc.symm.space_group module
      • pyscf.pbc.symm.symmetry module
      • pyscf.pbc.symm.tables module
      • Module contents
    • pyscf.pbc.tddft package
      • Module contents
    • pyscf.pbc.tdscf package
      • Submodules
      • pyscf.pbc.tdscf.kproxy module
      • pyscf.pbc.tdscf.kproxy_supercell module
      • pyscf.pbc.tdscf.krhf module
      • pyscf.pbc.tdscf.krhf_slow module
      • pyscf.pbc.tdscf.krhf_slow_gamma module
      • pyscf.pbc.tdscf.krhf_slow_supercell module
      • pyscf.pbc.tdscf.krks module
      • pyscf.pbc.tdscf.kuhf module
      • pyscf.pbc.tdscf.kuks module
      • pyscf.pbc.tdscf.proxy module
      • pyscf.pbc.tdscf.rhf module
      • pyscf.pbc.tdscf.rhf_slow module
      • pyscf.pbc.tdscf.rks module
      • pyscf.pbc.tdscf.uhf module
      • pyscf.pbc.tdscf.uks module
      • Module contents
    • pyscf.pbc.tools package
      • Submodules
      • pyscf.pbc.tools.k2gamma module
      • pyscf.pbc.tools.lattice module
      • pyscf.pbc.tools.make_test_cell module
      • pyscf.pbc.tools.pbc module
      • pyscf.pbc.tools.print_funcs module
      • pyscf.pbc.tools.pyscf_ase module
      • pyscf.pbc.tools.pywannier90 module
      • pyscf.pbc.tools.tril module
      • Module contents
    • pyscf.pbc.x2c package
      • Submodules
      • pyscf.pbc.x2c.sfx2c1e module
      • pyscf.pbc.x2c.x2c1e module
      • Module contents
  • Module contents
• pyscf.qmmm package
  • Submodules
  • pyscf.qmmm.itrf module
    • QMMM
    • QMMMGrad
      • QMMMGrad.contract_hcore_mm()
      • QMMMGrad.dump_flags()
      • QMMMGrad.get_hcore()
      • QMMMGrad.grad_hcore_mm()
      • QMMMGrad.grad_nuc()
      • QMMMGrad.grad_nuc_mm()
    • QMMMPostSCF
      • QMMMPostSCF.undo_qmmm()
    • QMMMSCF
      • QMMMSCF.Gradients()
      • QMMMSCF.dump_flags()
      • QMMMSCF.energy_nuc()
      • QMMMSCF.get_hcore()
      • QMMMSCF.nuc_grad_method()
      • QMMMSCF.undo_qmmm()
    • add_mm_charges()
    • add_mm_charges_grad()
    • mm_charge()
    • mm_charge_grad()
    • qmmm_for_scf()
    • qmmm_grad_for_scf()
  • pyscf.qmmm.mm_mole module
    • Mole
      • Mole.get_zetas()
    • create_mm_mol()
  • Module contents
• pyscf.scf package
  • Submodules
  • pyscf.scf.addons module
    • canonical_orth_()
    • convert_to_ghf()
    • convert_to_rhf()
    • convert_to_uhf()
    • dynamic_level_shift()
    • dynamic_level_shift_()
    • dynamic_occ()
    • dynamic_occ_()
    • dynamic_sz_()
    • fast_newton()
    • float_occ()
    • float_occ_()
    • follow_state()
    • follow_state_()
    • frac_occ()
    • frac_occ_()
    • get_ghf_orbspin()
    • mom_occ()
    • mom_occ_()
    • partial_cholesky_orth_()
    • project_dm_nr2nr()
    • project_dm_nr2r()
    • project_dm_r2r()
    • project_mo_nr2nr()
    • project_mo_nr2r()
    • project_mo_r2r()
    • remove_linear_dep()
    • remove_linear_dep_()
    • smearing()
    • smearing_()
  • pyscf.scf.atom_hf module
    • AtomHF1e
      • AtomHF1e.eig()
    • AtomSphAverageRHF
      • AtomSphAverageRHF.check_sanity()
      • AtomSphAverageRHF.dump_flags()
      • AtomSphAverageRHF.eig()
      • AtomSphAverageRHF.get_grad()
      • AtomSphAverageRHF.get_occ()
      • AtomSphAverageRHF.scf()
    • AtomSphericAverageRHF
    • frac_occ()
    • get_atm_nrhf()
  • pyscf.scf.atom_ks module
    • AtomSphAverageRKS
      • AtomSphAverageRKS.eig()
      • AtomSphAverageRKS.get_grad()
      • AtomSphAverageRKS.get_occ()
    • AtomSphericAverageRKS
    • get_atm_nrks()
  • pyscf.scf.chkfile module
    • dump_scf()
    • load_scf()
  • pyscf.scf.cphf module
    • kernel()
    • solve()
    • solve_nos1()
    • solve_withs1()
  • pyscf.scf.dhf module
    • DHF
      • DHF.Gradients()
      • DHF.TDA()
      • DHF.TDHF()
      • DHF.analyze()
      • DHF.build()
      • DHF.conv_tol
      • DHF.dip_moment()
      • DHF.dump_flags()
      • DHF.energy_elec()
      • DHF.gen_response()
      • DHF.get_grad()
      • DHF.get_hcore()
      • DHF.get_jk()
      • DHF.get_occ()
      • DHF.get_ovlp()
      • DHF.get_veff()
      • DHF.init_direct_scf()
      • DHF.init_guess_by_atom()
      • DHF.init_guess_by_chkfile()
      • DHF.init_guess_by_huckel()
      • DHF.init_guess_by_minao()
      • DHF.init_guess_by_mod_huckel()
      • DHF.make_rdm1()
      • DHF.mulliken_pop()
      • DHF.nuc_grad_method()
      • DHF.reset()
      • DHF.scf()
      • DHF.sfx2c1e()
      • DHF.ssss_approx
      • DHF.stability()
      • DHF.to_dhf()
      • DHF.to_dks()
      • DHF.to_ghf()
      • DHF.to_gks()
      • DHF.to_ks()
      • DHF.to_rhf()
      • DHF.to_rks()
      • DHF.to_uhf()
      • DHF.to_uks()
      • DHF.with_breit
      • DHF.with_gaunt
      • DHF.with_ssss
      • DHF.x2c()
      • DHF.x2c1e()
    • HF1e
      • HF1e.scf()
    • RDHF
      • RDHF.TDA()
      • RDHF.TDHF()
      • RDHF.to_dks()
      • RDHF.x2c()
      • RDHF.x2c1e()
    • RHF
    • UDHF
    • UHF
    • analyze()
    • dip_moment()
    • energy_elec()
    • get_grad()
    • get_hcore()
    • get_init_guess()
    • get_jk()
    • get_jk_coulomb()
    • get_ovlp()
    • init_guess_by_1e()
    • init_guess_by_atom()
    • init_guess_by_chkfile()
    • init_guess_by_huckel()
    • init_guess_by_minao()
    • init_guess_by_mod_huckel()
    • kernel()
    • mulliken_pop()
    • time_reversal_matrix()
  • pyscf.scf.diis module
    • ADIIS
      • ADIIS.update()
    • CDIIS
      • CDIIS.get_num_vec()
      • CDIIS.update()
    • DIIS
    • EDIIS
      • EDIIS.update()
    • SCFDIIS
    • SCF_DIIS
    • adiis_minimize()
    • ediis_minimize()
    • get_err_vec()
    • get_err_vec_orig()
    • get_err_vec_orth()
  • pyscf.scf.ghf module
    • GHF
      • GHF.CISD()
      • GHF.MP2()
      • GHF.TDA()
      • GHF.TDHF()
      • GHF.analyze()
      • GHF.convert_from_()
      • GHF.det_ovlp()
      • GHF.dip_moment()
      • GHF.gen_response()
      • GHF.get_grad()
      • GHF.get_hcore()
      • GHF.get_init_guess()
      • GHF.get_jk()
      • GHF.get_occ()
      • GHF.get_ovlp()
      • GHF.get_veff()
      • GHF.init_guess_by_atom()
      • GHF.init_guess_by_chkfile()
      • GHF.init_guess_by_huckel()
      • GHF.init_guess_by_minao()
      • GHF.init_guess_by_mod_huckel()
      • GHF.mulliken_meta()
      • GHF.mulliken_pop()
      • GHF.nuc_grad_method()
      • GHF.spin_square()
      • GHF.stability()
      • GHF.to_ks()
      • GHF.x2c()
      • GHF.x2c1e()
    • HF1e
      • HF1e.scf()
    • analyze()
    • det_ovlp()
    • dip_moment()
    • get_jk()
    • get_occ()
    • guess_orbspin()
    • init_guess_by_chkfile()
    • mulliken_meta()
    • mulliken_pop()
    • spin_square()
  • pyscf.scf.ghf_symm module
    • GHF
    • HF1e
      • HF1e.scf()
    • SymAdaptedGHF
      • SymAdaptedGHF.analyze()
      • SymAdaptedGHF.build()
      • SymAdaptedGHF.canonicalize()
      • SymAdaptedGHF.dump_flags()
      • SymAdaptedGHF.eig()
      • SymAdaptedGHF.get_grad()
      • SymAdaptedGHF.get_irrep_nelec()
      • SymAdaptedGHF.get_occ()
      • SymAdaptedGHF.get_orbsym()
      • SymAdaptedGHF.orbsym
    • analyze()
    • canonicalize()
    • get_orbsym()
  • pyscf.scf.hf module
    • Kgwh()
    • RHF
      • RHF.CASCI()
      • RHF.CASSCF()
      • RHF.CISD()
      • RHF.DFMP2()
      • RHF.Gradients()
      • RHF.MP2()
      • RHF.TDA()
      • RHF.TDHF()
      • RHF.check_sanity()
      • RHF.convert_from_()
      • RHF.gen_response()
      • RHF.get_init_guess()
      • RHF.get_jk()
      • RHF.get_veff()
      • RHF.nuc_grad_method()
      • RHF.spin_square()
      • RHF.stability()
      • RHF.to_ks()
    • SCF
      • SCF.CCSD()
      • SCF.DIIS
      • SCF.QCISD()
      • SCF.QMMM()
      • SCF.analyze()
      • SCF.apply()
      • SCF.as_scanner()
      • SCF.build()
      • SCF.callback
      • SCF.canonicalize()
      • SCF.check_convergence
      • SCF.conv_check
      • SCF.conv_tol
      • SCF.conv_tol_grad
      • SCF.convert_from_()
      • SCF.damp
      • SCF.density_fit()
      • SCF.diis
      • SCF.diis_file
      • SCF.diis_space
      • SCF.diis_space_rollback
      • SCF.diis_start_cycle
      • SCF.dip_moment()
      • SCF.direct_scf
      • SCF.direct_scf_tol
      • SCF.dump_chk()
      • SCF.dump_flags()
      • SCF.dump_scf_summary()
      • SCF.eig()
      • SCF.energy_elec()
      • SCF.energy_nuc()
      • SCF.energy_tot()
      • SCF.from_chk()
      • SCF.get_fock()
      • SCF.get_grad()
      • SCF.get_hcore()
      • SCF.get_init_guess()
      • SCF.get_j()
      • SCF.get_jk()
      • SCF.get_k()
      • SCF.get_occ()
      • SCF.get_ovlp()
      • SCF.get_veff()
      • SCF.init_direct_scf()
      • SCF.init_guess
      • SCF.init_guess_by_1e()
      • SCF.init_guess_by_atom()
      • SCF.init_guess_by_chkfile()
      • SCF.init_guess_by_huckel()
      • SCF.init_guess_by_minao()
      • SCF.init_guess_by_mod_huckel()
      • SCF.kernel()
      • SCF.level_shift
      • SCF.make_rdm1()
      • SCF.make_rdm2()
      • SCF.max_cycle
      • SCF.mulliken_meta()
      • SCF.mulliken_pop()
      • SCF.mulliken_pop_meta_lowdin_ao()
      • SCF.newton()
      • SCF.nuc_grad_method()
      • SCF.opt
      • SCF.pop()
      • SCF.remove_soscf()
      • SCF.reset()
      • SCF.scf()
      • SCF.sfx2c1e()
      • SCF.stability()
      • SCF.to_ghf()
      • SCF.to_gks()
      • SCF.to_ks()
      • SCF.to_rhf()
      • SCF.to_rks()
      • SCF.to_uhf()
      • SCF.to_uks()
      • SCF.update()
      • SCF.update_()
      • SCF.update_from_chk()
      • SCF.update_from_chk_()
      • SCF.x2c()
      • SCF.x2c1e()
    • SCF_Scanner
    • analyze()
    • as_scanner()
    • canonicalize()
    • damping()
    • dip_moment()
    • dot_eri_dm()
    • dump_scf_summary()
    • eig()
    • energy_elec()
    • energy_tot()
    • get_fock()
    • get_grad()
    • get_hcore()
    • get_init_guess()
    • get_jk()
    • get_occ()
    • get_ovlp()
    • get_veff()
    • init_guess_by_1e()
    • init_guess_by_atom()
    • init_guess_by_chkfile()
    • init_guess_by_huckel()
    • init_guess_by_minao()
    • init_guess_by_mod_huckel()
    • kernel()
    • level_shift()
    • make_rdm1()
    • make_rdm2()
    • mulliken_meta()
    • mulliken_pop()
    • mulliken_pop_meta_lowdin_ao()
    • pack_uniq_var()
    • uniq_var_indices()
    • unpack_uniq_var()
  • pyscf.scf.hf_symm module
    • HF1e
      • HF1e.scf()
    • RHF
    • ROHF
    • SymAdaptedRHF
      • SymAdaptedRHF.CASCI()
      • SymAdaptedRHF.CASSCF()
      • SymAdaptedRHF.analyze()
      • SymAdaptedRHF.build()
      • SymAdaptedRHF.canonicalize()
      • SymAdaptedRHF.eig()
      • SymAdaptedRHF.get_grad()
      • SymAdaptedRHF.get_irrep_nelec()
      • SymAdaptedRHF.get_occ()
      • SymAdaptedRHF.get_orbsym()
      • SymAdaptedRHF.get_wfnsym()
      • SymAdaptedRHF.orbsym
      • SymAdaptedRHF.wfnsym
    • SymAdaptedROHF
      • SymAdaptedROHF.CASCI()
      • SymAdaptedROHF.CASSCF()
      • SymAdaptedROHF.TDA
      • SymAdaptedROHF.TDHF
      • SymAdaptedROHF.analyze()
      • SymAdaptedROHF.build()
      • SymAdaptedROHF.canonicalize()
      • SymAdaptedROHF.dump_flags()
      • SymAdaptedROHF.eig()
      • SymAdaptedROHF.get_grad()
      • SymAdaptedROHF.get_irrep_nelec()
      • SymAdaptedROHF.get_occ()
      • SymAdaptedROHF.get_orbsym()
      • SymAdaptedROHF.get_wfnsym()
      • SymAdaptedROHF.make_rdm1()
      • SymAdaptedROHF.orbsym
      • SymAdaptedROHF.wfnsym
    • analyze()
    • canonicalize()
    • check_irrep_nelec()
    • eig()
    • get_irrep_nelec()
    • get_orbsym()
    • get_wfnsym()
    • map_degeneracy()
    • so2ao_mo_coeff()
  • pyscf.scf.jk module
    • get_jk()
    • jk_build()
  • pyscf.scf.rohf module
    • HF1e
      • HF1e.scf()
    • ROHF
      • ROHF.CASCI()
      • ROHF.CASSCF()
      • ROHF.CISD
      • ROHF.DFMP2
      • ROHF.Gradients()
      • ROHF.MP2
      • ROHF.TDA
      • ROHF.TDHF
      • ROHF.analyze()
      • ROHF.canonicalize()
      • ROHF.check_sanity()
      • ROHF.convert_from_()
      • ROHF.dump_flags()
      • ROHF.eig()
      • ROHF.energy_elec()
      • ROHF.gen_response()
      • ROHF.get_fock()
      • ROHF.get_grad()
      • ROHF.get_init_guess()
      • ROHF.get_occ()
      • ROHF.get_veff()
      • ROHF.init_guess_by_1e()
      • ROHF.init_guess_by_atom()
      • ROHF.init_guess_by_chkfile()
      • ROHF.init_guess_by_huckel()
      • ROHF.init_guess_by_minao()
      • ROHF.init_guess_by_mod_huckel()
      • ROHF.make_rdm1()
      • ROHF.nelec
      • ROHF.nelectron_alpha
      • ROHF.nuc_grad_method()
      • ROHF.spin_square()
      • ROHF.stability()
      • ROHF.to_ks()
    • analyze()
    • canonicalize()
    • energy_elec()
    • get_fock()
    • get_grad()
    • get_occ()
    • get_roothaan_fock()
    • init_guess_by_atom()
    • init_guess_by_minao()
    • make_rdm1()
  • pyscf.scf.stability module
    • dhf_stability()
    • ghf_stability()
    • rhf_external()
    • rhf_internal()
    • rhf_stability()
    • rohf_external()
    • rohf_internal()
    • rohf_stability()
    • uhf_external()
    • uhf_internal()
    • uhf_stability()
  • pyscf.scf.stability_slow module
    • rhf_external()
    • rhf_internal()
    • rhf_stability()
    • uhf_external()
    • uhf_internal()
    • uhf_stability()
  • pyscf.scf.ucphf module
    • kernel()
    • solve()
    • solve_nos1()
    • solve_withs1()
  • pyscf.scf.uhf module
    • HF1e
      • HF1e.scf()
      • HF1e.spin_square()
    • UHF
      • UHF.CASCI
      • UHF.CASSCF
      • UHF.CISD()
      • UHF.DFMP2
      • UHF.Gradients()
      • UHF.MP2()
      • UHF.TDA()
      • UHF.TDHF()
      • UHF.analyze()
      • UHF.canonicalize()
      • UHF.convert_from_()
      • UHF.det_ovlp()
      • UHF.dump_flags()
      • UHF.eig()
      • UHF.energy_elec()
      • UHF.gen_response()
      • UHF.get_fock()
      • UHF.get_grad()
      • UHF.get_init_guess()
      • UHF.get_jk()
      • UHF.get_occ()
      • UHF.get_veff()
      • UHF.init_guess_by_1e()
      • UHF.init_guess_by_atom()
      • UHF.init_guess_by_chkfile()
      • UHF.init_guess_by_huckel()
      • UHF.init_guess_by_minao()
      • UHF.init_guess_by_mod_huckel()
      • UHF.make_asym_dm()
      • UHF.make_rdm1()
      • UHF.make_rdm2()
      • UHF.mulliken_meta()
      • UHF.mulliken_meta_spin()
      • UHF.mulliken_pop()
      • UHF.mulliken_spin_pop()
      • UHF.nelec
      • UHF.nelectron_alpha
      • UHF.nuc_grad_method()
      • UHF.spin_square()
      • UHF.stability()
      • UHF.to_ks()
    • analyze()
    • canonicalize()
    • det_ovlp()
    • energy_elec()
    • get_fock()
    • get_grad()
    • get_init_guess()
    • get_occ()
    • get_veff()
    • init_guess_by_1e()
    • init_guess_by_atom()
    • init_guess_by_chkfile()
    • init_guess_by_huckel()
    • init_guess_by_minao()
    • init_guess_by_mod_huckel()
    • make_asym_dm()
    • make_rdm1()
    • make_rdm2()
    • mulliken_meta()
    • mulliken_meta_spin()
    • mulliken_pop()
    • mulliken_pop_meta_lowdin_ao()
    • mulliken_spin_pop()
    • mulliken_spin_pop_meta_lowdin_ao()
    • spin_square()
  • pyscf.scf.uhf_symm module
    • HF1e
      • HF1e.scf()
    • SymAdaptedUHF
      • SymAdaptedUHF.CASCI
      • SymAdaptedUHF.CASSCF
      • SymAdaptedUHF.analyze()
      • SymAdaptedUHF.build()
      • SymAdaptedUHF.canonicalize()
      • SymAdaptedUHF.dump_flags()
      • SymAdaptedUHF.eig()
      • SymAdaptedUHF.get_grad()
      • SymAdaptedUHF.get_irrep_nelec()
      • SymAdaptedUHF.get_occ()
      • SymAdaptedUHF.get_orbsym()
      • SymAdaptedUHF.get_wfnsym()
      • SymAdaptedUHF.orbsym
      • SymAdaptedUHF.wfnsym
    • UHF
    • analyze()
    • canonicalize()
    • get_irrep_nelec()
    • get_orbsym()
    • get_wfnsym()
  • Module contents
    • Hartree-Fock
    • DHF()
    • DKS()
    • GHF()
    • GKS()
    • HF()
    • KS()
    • RHF()
    • RKS()
    • ROHF()
    • ROKS()
    • UHF()
    • UKS()
    • X2C()
    • density_fit()
    • newton()
    • sfx2c()
    • sfx2c1e()
• pyscf.sgx package
  • Submodules
  • pyscf.sgx.sgx module
    • SGX
      • SGX.auxbasis
      • SGX.build()
      • SGX.dump_flags()
      • SGX.get_jk()
      • SGX.kernel()
      • SGX.reset()
    • sgx_fit()
  • pyscf.sgx.sgx_jk module
    • get_gridss()
    • get_jk()
    • get_jk_favorj()
    • get_jk_favork()
  • Module contents
• pyscf.solvent package
  • Submodules
  • pyscf.solvent.ddcosmo module
    • DDCOSMO
    • Grids
      • Grids.alignment
      • Grids.build()
    • atoms_with_vdw_overlap()
    • cache_fake_multipoles()
    • ddCOSMO
      • ddCOSMO.as_solver()
      • ddCOSMO.build()
      • ddCOSMO.dm
      • ddCOSMO.dump_flags()
      • ddCOSMO.energy()
      • ddCOSMO.epcm
      • ddCOSMO.gen_solver()
      • ddCOSMO.get_atomic_radii()
      • ddCOSMO.kernel()
      • ddCOSMO.nuc_grad_method()
      • ddCOSMO.regularize_xt()
      • ddCOSMO.reset()
      • ddCOSMO.vpcm
    • ddcosmo_for_casci()
    • ddcosmo_for_casscf()
    • ddcosmo_for_post_scf()
    • ddcosmo_for_scf()
    • ddcosmo_for_tdscf()
    • energy()
    • gen_ddcosmo_solver()
    • get_atomic_radii()
    • make_L()
    • make_fi()
    • make_grids_one_sphere()
    • make_phi()
    • make_psi_vmat()
    • regularize_xt()
  • pyscf.solvent.ddcosmo_grad module
    • WithSolventGrad
      • WithSolventGrad.kernel()
      • WithSolventGrad.undo_solvent()
    • kernel()
    • make_L1()
    • make_e_psi1()
    • make_fi1()
    • make_grad_object()
    • make_phi1()
    • multipoles1()
    • regularize_xt1()
  • pyscf.solvent.ddpcm module
    • DDPCM
    • ddPCM
      • ddPCM.as_solver()
      • ddPCM.build()
      • ddPCM.dump_flags()
      • ddPCM.gen_solver()
      • ddPCM.nuc_grad_method()
      • ddPCM.regularize_xt()
    • ddpcm_for_casci()
    • ddpcm_for_casscf()
    • ddpcm_for_post_scf()
    • ddpcm_for_scf()
    • ddpcm_for_tdscf()
    • energy()
    • gen_ddpcm_solver()
    • make_A()
    • regularize_xt()
  • pyscf.solvent.pcm module
    • PCM
      • PCM.build()
      • PCM.dump_flags()
      • PCM.reset()
    • gen_surface()
    • get_D_S()
    • get_F_A()
    • pcm_for_casci()
    • pcm_for_casscf()
    • pcm_for_post_scf()
    • pcm_for_scf()
    • pcm_for_tdscf()
    • switch_h()
  • pyscf.solvent.pol_embed module
  • Module contents
    • DDCOSMO()
    • DDPCM()
    • PCM()
    • PE()
    • ddCOSMO()
    • ddPCM()
• pyscf.soscf package
  • Submodules
  • pyscf.soscf.ciah module
    • CIAHOptimizerMixin
      • CIAHOptimizerMixin.ah_conv_tol
      • CIAHOptimizerMixin.ah_level_shift
      • CIAHOptimizerMixin.ah_lindep
      • CIAHOptimizerMixin.ah_max_cycle
      • CIAHOptimizerMixin.ah_start_cycle
      • CIAHOptimizerMixin.ah_start_tol
      • CIAHOptimizerMixin.ah_trust_region
      • CIAHOptimizerMixin.conv_tol_grad
      • CIAHOptimizerMixin.cost_function()
      • CIAHOptimizerMixin.extract_rotation()
      • CIAHOptimizerMixin.gen_g_hop()
      • CIAHOptimizerMixin.get_grad()
      • CIAHOptimizerMixin.kf_interval
      • CIAHOptimizerMixin.kf_trust_region
      • CIAHOptimizerMixin.max_iters
      • CIAHOptimizerMixin.max_stepsize
      • CIAHOptimizerMixin.pack_uniq_var()
      • CIAHOptimizerMixin.unpack_uniq_var()
    • davidson_cc()
    • expmat()
    • rotate_orb_cc()
  • pyscf.soscf.newton_ah module
    • expmat()
    • gen_g_hop_dhf()
    • gen_g_hop_ghf()
    • gen_g_hop_rhf()
    • gen_g_hop_rohf()
    • gen_g_hop_uhf()
    • kernel()
    • newton()
    • project_mol()
    • remove_soscf()
  • Module contents
• pyscf.symm package
  • Submodules
  • pyscf.symm.Dmatrix module
    • Dmatrix()
    • dmatrix()
    • get_euler_angles()
  • pyscf.symm.addons module
    • direct_prod()
    • eigh()
    • find_symmetric_mo()
    • irrep_id2name()
    • irrep_name()
    • irrep_name2id()
    • label_orb_symm()
    • route()
    • std_symb()
    • symmetrize_multidim()
    • symmetrize_orb()
    • symmetrize_space()
  • pyscf.symm.basis module
    • dump_symm_adapted_basis()
    • linearmole_irrep_id2symb()
    • linearmole_irrep_symb2id()
    • linearmole_symm_adapted_basis()
    • linearmole_symm_descent()
    • so3_irrep_id2symb()
    • so3_irrep_symb2id()
    • symm_adapted_basis()
    • symmetrize_matrix()
    • tot_parity_odd()
  • pyscf.symm.cg module
    • cg_spin()
  • pyscf.symm.geom module
    • RotationAxisNotFound
    • SymmSys
      • SymmSys.atom_coords
      • SymmSys.cartesian_tensor()
      • SymmSys.has_icenter()
      • SymmSys.has_improper_rotation()
      • SymmSys.has_mirror()
      • SymmSys.has_rotation()
      • SymmSys.search_c2x()
      • SymmSys.search_c_highest()
      • SymmSys.search_mirrorx()
      • SymmSys.search_possible_rotations()
      • SymmSys.symmetric_for()
    • alias_axes()
    • argsort_coords()
    • as_subgroup()
    • check_given_symm()
    • check_symm()
    • closest_axes()
    • detect_symm()
    • get_subgroup()
    • householder()
    • parallel_vectors()
    • rotation_mat()
    • shift_atom()
    • sort_coords()
    • subgroup()
    • symm_identical_atoms()
    • symm_ops()
  • pyscf.symm.msym module
  • pyscf.symm.param module
    • SPHERIC_GTO_PARITY_ODD
  • pyscf.symm.sph module
    • cart2spinor()
    • multipoles()
    • real2spinor()
    • real2spinor_whole()
    • real_sph_vec()
    • sph2spinor()
    • sph2spinor_coeff()
    • sph_pure2real()
    • sph_real2pure()
  • Module contents
• pyscf.tddft package
  • Module contents
• pyscf.tdscf package
  • Submodules
  • pyscf.tdscf.common_slow module
    • MolecularMFMixin
      • MolecularMFMixin.mo_coeff
      • MolecularMFMixin.mo_coeff_full
      • MolecularMFMixin.mo_energy
      • MolecularMFMixin.mo_occ
      • MolecularMFMixin.nmo
      • MolecularMFMixin.nmo_full
      • MolecularMFMixin.nocc
      • MolecularMFMixin.nocc_full
      • MolecularMFMixin.squeeze()
    • PeriodicMFMixin
      • PeriodicMFMixin.mo_coeff
      • PeriodicMFMixin.mo_coeff_full
      • PeriodicMFMixin.mo_energy
      • PeriodicMFMixin.mo_occ
      • PeriodicMFMixin.nmo
      • PeriodicMFMixin.nmo_full
      • PeriodicMFMixin.nocc
      • PeriodicMFMixin.nocc_full
    • TDBase
      • TDBase.ao2mo()
      • TDBase.kernel()
      • TDBase.v2a
      • TDBase.vector_to_amplitudes()
    • TDERIMatrixBlocks
      • TDERIMatrixBlocks.eri_mknj()
      • TDERIMatrixBlocks.eri_ov()
      • TDERIMatrixBlocks.symmetries
      • TDERIMatrixBlocks.tdhf_diag()
      • TDERIMatrixBlocks.tdhf_primary_form()
    • TDMatrixBlocks
      • TDMatrixBlocks.tdhf_ab_form()
      • TDMatrixBlocks.tdhf_full_form()
      • TDMatrixBlocks.tdhf_mk_form()
      • TDMatrixBlocks.tdhf_primary_form()
    • TDProxyMatrixBlocks
      • TDProxyMatrixBlocks.tdhf_primary_form()
    • VindTracker
      • VindTracker.elements_calc
      • VindTracker.elements_total
      • VindTracker.msize
      • VindTracker.ncalls
      • VindTracker.ratio
      • VindTracker.reset()
      • VindTracker.text_stats()
    • ab2full()
    • ab2mkk()
    • eig()
    • format_frozen_k()
    • format_frozen_mol()
    • format_mask()
    • full2ab()
    • full2mkk()
    • k_nmo()
    • k_nocc()
    • kernel()
    • mkk2ab()
    • mkk2full()
    • mknj2i()
    • msize()
  • pyscf.tdscf.dhf module
    • TDA
      • TDA.gen_vind()
      • TDA.init_guess()
      • TDA.kernel()
    • TDBase
      • TDBase.analyze()
      • TDBase.get_ab()
      • TDBase.get_nto()
      • TDBase.nuc_grad_method()
    • TDHF
      • TDHF.gen_vind()
      • TDHF.init_guess()
      • TDHF.kernel()
    • analyze()
    • gen_tda_hop()
    • gen_tda_operation()
    • gen_tdhf_operation()
    • get_ab()
    • get_nto()
  • pyscf.tdscf.dks module
    • RPA
    • TDA
    • TDDFT
    • TDDKS
  • pyscf.tdscf.ghf module
    • CIS
    • RPA
    • TDA
      • TDA.gen_vind()
      • TDA.init_guess()
      • TDA.kernel()
      • TDA.singlet
    • TDBase
      • TDBase.analyze()
      • TDBase.get_ab()
      • TDBase.get_nto()
      • TDBase.nuc_grad_method()
    • TDGHF
    • TDHF
      • TDHF.gen_vind()
      • TDHF.init_guess()
      • TDHF.kernel()
      • TDHF.singlet
    • analyze()
    • gen_tda_hop()
    • gen_tda_operation()
    • gen_tdhf_operation()
    • get_ab()
    • get_nto()
  • pyscf.tdscf.gks module
    • CasidaTDDFT
      • CasidaTDDFT.gen_vind()
      • CasidaTDDFT.init_guess()
      • CasidaTDDFT.kernel()
      • CasidaTDDFT.nuc_grad_method()
    • RPA
    • TDA
    • TDDFT
    • TDDFTNoHybrid
    • TDGKS
    • tddft()
  • pyscf.tdscf.proxy module
    • PhysERI
      • PhysERI.proxy_choices
      • PhysERI.proxy_is_double()
      • PhysERI.proxy_response()
      • PhysERI.tdhf_primary_form()
    • TDProxy
      • TDProxy.ao2mo()
      • TDProxy.proxy_eri
      • TDProxy.v2a()
    • mk_make_canonic()
    • molecular_response()
    • molecular_response_ov()
    • orb2ov()
  • pyscf.tdscf.rhf module
    • CIS
    • RPA
    • TDA
      • TDA.Gradients()
      • TDA.gen_vind()
      • TDA.init_guess()
      • TDA.kernel()
    • TDBase
      • TDBase.DDCOSMO()
      • TDBase.DDPCM()
      • TDBase.PCM()
      • TDBase.analyze()
      • TDBase.as_scanner()
      • TDBase.check_sanity()
      • TDBase.conv_tol
      • TDBase.ddCOSMO()
      • TDBase.ddPCM()
      • TDBase.deg_eia_thresh
      • TDBase.dump_flags()
      • TDBase.e_tot
      • TDBase.gen_vind()
      • TDBase.get_ab()
      • TDBase.get_nto()
      • TDBase.get_precond()
      • TDBase.level_shift
      • TDBase.lindep
      • TDBase.max_cycle
      • TDBase.max_space
      • TDBase.nroots
      • TDBase.nstates
      • TDBase.nuc_grad_method()
      • TDBase.oscillator_strength()
      • TDBase.positive_eig_threshold
      • TDBase.reset()
      • TDBase.singlet
      • TDBase.transition_dipole()
      • TDBase.transition_magnetic_dipole()
      • TDBase.transition_magnetic_quadrupole()
      • TDBase.transition_octupole()
      • TDBase.transition_quadrupole()
      • TDBase.transition_velocity_dipole()
      • TDBase.transition_velocity_octupole()
      • TDBase.transition_velocity_quadrupole()
    • TDHF