Index

A

a2b() (pyscf.pbc.symm.space_group.SPGElement method) a2r() (pyscf.pbc.symm.space_group.SPGElement method) absorb_h1e() (in module pyscf.fci.direct_nosym) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver static method) (pyscf.fci.fci_dhf_slow.FCISolver method) AbstractIMDS (class in pyscf.gw.gw_slow) ac (pyscf.gw.gw_ac.GWAC attribute) (pyscf.gw.ugw_ac.UGWAC attribute) (pyscf.pbc.gw.krgw_ac.KRGWAC attribute) (pyscf.pbc.gw.kugw_ac.KUGWAC attribute) AC_pade_thiele_diag() (in module pyscf.gw.gw_ac) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.kugw_ac) AC_twopole_diag() (in module pyscf.gw.gw_ac) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.kugw_ac) ADC() (in module pyscf.adc) add_mm_charges() (in module pyscf.qmmm.itrf) (in module pyscf.qmmm.pbc.itrf) add_mm_charges_grad() (in module pyscf.qmmm.itrf) (in module pyscf.qmmm.pbc.itrf) add_vvvv_() (in module pyscf.pbc.cc.kccsd_rhf) (in module pyscf.pbc.cc.kccsd_rhf_ksymm) (in module pyscf.pbc.cc.kccsd_uhf) addition_table (pyscf.pbc.lib.kpts.KPoints property) addr2str() (in module pyscf.fci.cistring) addrs2str() (in module pyscf.fci.cistring) ADIIS (class in pyscf.scf.diis) adiis_minimize() (in module pyscf.scf.diis) AFTDF (class in pyscf.pbc.df.aft) AFTDFMixin (class in pyscf.pbc.df.aft) AGF2() (in module pyscf.agf2) ah_conv_tol (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) ah_grad_trust_region (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) ah_level_shift (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) ah_lindep (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) ah_max_cycle (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) ah_scheduler() (pyscf.mcscf.mc1step.CASSCF method) ah_start_cycle (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) ah_start_tol (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) ah_trust_region (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) alias() (in module pyscf.lib.misc) alias_axes() (in module pyscf.symm.geom) alignment (pyscf.dft.gen_grid.Grids attribute) (pyscf.solvent.ddcosmo.Grids attribute) allocateVecs() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) allreduce() (in module pyscf.agf2.mpi_helper) allreduce_safe_inplace() (in module pyscf.agf2.mpi_helper) amplitudes_from_ccsd() (pyscf.cc.gccsd.GCCSD method) amplitudes_from_rccsd() (in module pyscf.cc.gccsd) (in module pyscf.cc.uccsd) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) amplitudes_to_cisdvec() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) amplitudes_to_vector() (in module pyscf.cc.ccsd) (in module pyscf.cc.uccsd) (in module pyscf.pbc.cc.eom_kccsd_rhf_ea) (in module pyscf.pbc.cc.eom_kccsd_rhf_ip) (in module pyscf.pbc.cc.kccsd_uhf) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_gccsd.EOMEA static method) (pyscf.cc.eom_gccsd.EOMEE static method) (pyscf.cc.eom_gccsd.EOMIP static method) (pyscf.cc.eom_rccsd.EOMEA static method) (pyscf.cc.eom_rccsd.EOMEESinglet static method) (pyscf.cc.eom_rccsd.EOMEESpinFlip static method) (pyscf.cc.eom_rccsd.EOMEETriplet static method) (pyscf.cc.eom_rccsd.EOMIP static method) (pyscf.cc.eom_uccsd.EOMEA static method) (pyscf.cc.eom_uccsd.EOMEESpinFlip static method) (pyscf.cc.eom_uccsd.EOMEESpinKeep static method) (pyscf.cc.eom_uccsd.EOMIP static method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) amplitudes_to_vector_ea() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) amplitudes_to_vector_ee() (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) amplitudes_to_vector_eomsf() (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) amplitudes_to_vector_ip() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) amplitudes_to_vector_s4() (in module pyscf.cc.ccsd) amplitudes_to_vector_singlet() (in module pyscf.pbc.cc.eom_kccsd_rhf) amplitudes_to_vector_triplet() (in module pyscf.cc.eom_rccsd) analytical_grad_vmat() (in module pyscf.solvent.hessian.pcm) analytical_hess_nuc() (in module pyscf.solvent.hessian.pcm) analytical_hess_qv() (in module pyscf.solvent.hessian.pcm) analytical_hess_solver() (in module pyscf.solvent.hessian.pcm) analyze() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ee) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.mcscf.casci) (in module pyscf.pbc.scf.khf) (in module pyscf.scf.dhf) (in module pyscf.scf.ghf) (in module pyscf.scf.ghf_symm) (in module pyscf.scf.hf) (in module pyscf.scf.hf_symm) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (in module pyscf.scf.uhf_symm) (in module pyscf.tdscf.dhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (in module pyscf.x2c.tdscf) (pyscf.adc.radc.RADC method) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc.UADC method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) (pyscf.tdscf.dhf.TDBase method) (pyscf.tdscf.ghf.TDBase method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.uhf.TDBase method) (pyscf.x2c.tdscf.TDBase method) (pyscf.x2c.x2c.SCF method) analyze_eigenvector() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ip.UADCIP method)

analyze_spec_factor() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) ao2mo (pyscf.mp.mp2.MP2Base attribute) ao2mo() (pyscf.agf2.dfragf2.DFRAGF2 method) (pyscf.agf2.dfuagf2.DFUAGF2 method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.dfccsd.RCCSD method) (pyscf.cc.dfuccsd.UCCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.gto.mole.Mole method) (pyscf.gw.gw_ac.GWAC method) (pyscf.gw.gw_cd.GWCD method) (pyscf.gw.gw_exact.GWExact method) (pyscf.gw.ugw_ac.UGWAC method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.cc.ccsd.GCCSD method) (pyscf.pbc.cc.ccsd.RCCSD method) (pyscf.pbc.cc.ccsd.UCCSD method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.cisd.GCISD method) (pyscf.pbc.ci.cisd.RCISD method) (pyscf.pbc.ci.cisd.UCISD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) (pyscf.pbc.mp.mp2.GMP2 method) (pyscf.pbc.mp.mp2.RMP2 method) (pyscf.pbc.mp.mp2.UMP2 method) ao2mo_7d() (in module pyscf.pbc.df.aft_ao2mo) (in module pyscf.pbc.df.df_ao2mo) (in module pyscf.pbc.df.fft_ao2mo) (in module pyscf.pbc.df.mdf_ao2mo) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) ao2mo_level (pyscf.mcscf.mc1step.CASSCF attribute) ao_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) ao_loc (pyscf.gto.mole.MoleBase property) ao_loc_2c() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) ao_loc_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) ao_rotation_matrix() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) aoR_loop() (pyscf.pbc.df.fft.FFTDF method) aoslice_2c_by_atom() (pyscf.gto.mole.MoleBase method) aoslice_by_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) aoslice_nr_by_atom() (pyscf.gto.mole.MoleBase method) APC (class in pyscf.mcscf.apc) apply() (pyscf.gto.mole.MoleBase method) (pyscf.lib.misc.StreamObject method) (pyscf.scf.hf.SCF method) approx (pyscf.pbc.x2c.sfx2c1e.PBCX2CHelper attribute) (pyscf.x2c.x2c.X2CHelperBase attribute) approx_cas_integral() (pyscf.mcscf.umc1step.UCASSCF method) approx_hessian() (in module pyscf.mcscf.df) (pyscf.mcscf.mc1step.CASSCF method) approx_kernel() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) (pyscf.mcscf.addons.StateSpecificFCISolver method) arg_first_match() (in module pyscf.lib.misc) arg_group_grids() (in module pyscf.dft.gen_grid) argsort_coords() (in module pyscf.symm.geom) argsort_strs_by_irrep() (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) Arnoldi (class in pyscf.pbc.lib.arnoldi) (class in pyscf.pbc.lib.linalg_helper) as_pyscf_method() (in module pyscf.geomopt.addons), [1] as_scanner (pyscf.qmmm.pbc.itrf.QMMMSCF attribute) as_scanner() (in module pyscf.cc.ccsd) (in module pyscf.ci.cisd) (in module pyscf.df.grad.casscf) (in module pyscf.df.grad.sacasscf) (in module pyscf.grad.casci) (in module pyscf.grad.casscf) (in module pyscf.grad.ccsd) (in module pyscf.grad.cisd) (in module pyscf.grad.mp2) (in module pyscf.grad.rhf) (in module pyscf.grad.sacasscf) (in module pyscf.grad.tdrhf) (in module pyscf.mcscf.casci) (in module pyscf.mcscf.mc1step) (in module pyscf.mp.mp2) (in module pyscf.pbc.grad.krhf) (in module pyscf.scf.hf) (in module pyscf.tdscf.rhf) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.qcisd.QCISD method) (pyscf.ci.cisd.CISD method) (pyscf.df.grad.casscf.Gradients method) (pyscf.grad.casci.Gradients method) (pyscf.grad.casscf.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.mp2.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.sacasscf.Gradients method) (pyscf.grad.tdrhf.Gradients method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.mp.mp2.MP2Base method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.scf.hf.SCF method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tools.finite_diff.Gradients method) (pyscf.tools.finite_diff.Hessian method) as_solver() (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.ddpcm.ddPCM method) as_subgroup() (in module pyscf.symm.geom) ascint3() (in module pyscf.gto.moleintor) assemble_eri() (in module pyscf.pbc.ao2mo.eris) async_io (pyscf.adc.radc.RADC attribute) (pyscf.agf2.ragf2.RAGF2 attribute) (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.ci.cisd.CISD attribute) atom_charge() (pyscf.gto.mole.MoleBase method) atom_charges() (pyscf.gto.mole.MoleBase method) atom_coord() (pyscf.gto.mole.MoleBase method) atom_coords (pyscf.symm.geom.SymmSys property) atom_coords() (pyscf.gto.mole.MoleBase method) atom_mass_list() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) atom_nelec_core() (pyscf.gto.mole.MoleBase method) atom_nshells() (pyscf.gto.mole.MoleBase method) atom_pure_symbol() (pyscf.gto.mole.MoleBase method) atom_shell_ids() (pyscf.gto.mole.MoleBase method) atom_symbol() (pyscf.gto.mole.MoleBase method) atom_types() (in module pyscf.gto.mole) AtomHF1e (class in pyscf.scf.atom_hf) AtomHF1ePP (class in pyscf.scf.atom_hf_pp) atomic_init_guess() (in module pyscf.lo.boys) atomic_pops() (in module pyscf.lo.pipek) (pyscf.lo.pipek.PipekMezey method) atomic_radii (pyscf.dft.gen_grid.Grids attribute) atomic_surface_tension() (in module pyscf.solvent.hessian.smd_experiment) (in module pyscf.solvent.smd_experiment) AtomicGrids (in module pyscf.pbc.dft.gen_grid) Atoms_w_Coords() (in module pyscf.mcscf.PiOS) atoms_with_vdw_overlap() (in module pyscf.solvent.ddcosmo) AtomSCFPP (class in pyscf.scf.atom_hf_pp) AtomSphAverageRHF (class in pyscf.scf.atom_hf) AtomSphAverageRKS (class in pyscf.scf.atom_ks) AtomSphericAverageRHF (in module pyscf.scf.atom_hf) AtomSphericAverageRKS (in module pyscf.scf.atom_ks) aug_etb() (in module pyscf.df.addons) aug_etb_for_dfbasis() (in module pyscf.df.addons) autoabs() (in module pyscf.df.autoaux) (in module pyscf.gto.basis.bse) autoaux() (in module pyscf.df.autoaux) (in module pyscf.gto.basis.bse) aux_e1() (in module pyscf.df.incore) (in module pyscf.df.r_incore) (in module pyscf.pbc.df.outcore) aux_e2() (in module pyscf.df.incore) (in module pyscf.df.r_incore) (in module pyscf.pbc.df.incore) aux_e2_sum_auxbas() (in module pyscf.pbc.df.incore) auxbar() (in module pyscf.pbc.df.gdf_builder) auxbasis (pyscf.df.df.DF property) (pyscf.pbc.df.df.GDF property) (pyscf.sgx.sgx.SGX property) auxbasis_response (pyscf.df.grad.rhf.Gradients attribute) (pyscf.df.grad.rks.Gradients attribute) (pyscf.df.grad.uhf.Gradients attribute) (pyscf.df.grad.uks.Gradients attribute) (pyscf.df.hessian.rhf.Hessian attribute) (pyscf.df.hessian.rks.Hessian attribute) (pyscf.df.hessian.uhf.Hessian attribute) (pyscf.df.hessian.uks.Hessian attribute) AuxiliarySpace (class in pyscf.agf2.aux_space) available_libxc_functionals() (in module pyscf.dft.libxc) AVAS (class in pyscf.mcscf.avas) avas() (in module pyscf.mcscf.avas)

B

b2a() (pyscf.pbc.symm.space_group.SPGElement method) b2r() (pyscf.pbc.symm.space_group.SPGElement method) background() (in module pyscf.lib.misc) background_process() (in module pyscf.lib.misc) background_thread() (in module pyscf.lib.misc) balance_partition() (in module pyscf.ao2mo.outcore) balance_segs() (in module pyscf.ao2mo.outcore) barrier() (in module pyscf.agf2.mpi_helper) bas_angular() (pyscf.gto.mole.MoleBase method) bas_atom() (pyscf.gto.mole.MoleBase method) bas_coord() (pyscf.gto.mole.MoleBase method) bas_ctr_coeff() (pyscf.gto.mole.MoleBase method) bas_exp() (pyscf.gto.mole.MoleBase method) bas_exps() (pyscf.gto.mole.MoleBase method) bas_kappa() (pyscf.gto.mole.MoleBase method) bas_len_cart() (pyscf.gto.mole.MoleBase method) bas_len_spinor() (pyscf.gto.mole.MoleBase method) bas_map (pyscf.pbc.df.ft_ao.ExtendedMole property) bas_mask_to_segment() (pyscf.pbc.df.ft_ao.ExtendedMole static method) bas_nctr() (pyscf.gto.mole.MoleBase method) bas_nprim() (pyscf.gto.mole.MoleBase method) bas_rcut() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) bas_type_to_indices() (pyscf.pbc.df.ft_ao.ExtendedMole method) base_contract_2e() (pyscf.fci.addons.SpinPenaltyFCISolver method) base_imds (pyscf.gw.gw_slow.GW attribute) (pyscf.pbc.gw.kgw_slow_supercell.GW attribute) base_repr_int() (in module pyscf.lib.numpy_helper) basis (pyscf.pbc.x2c.sfx2c1e.PBCX2CHelper attribute) (pyscf.x2c.x2c.X2CHelperBase attribute) BasisNotFoundError BatchSizeError bcast() (in module pyscf.agf2.mpi_helper) bcast_dict() (in module pyscf.agf2.mpi_helper) BCCD() (in module pyscf.cc) bccd_kernel_() (in module pyscf.cc.bccd) becke() (in module pyscf.dft.radi) becke_atomic_radii_adjust() (in module pyscf.dft.radi) becke_charge_matrices() (in module pyscf.lo.pipek) becke_scheme() (pyscf.dft.gen_grid.Grids static method) BeckeGrids (class in pyscf.pbc.dft.gen_grid) BF (in module pyscf.lo.boys) bg() (in module pyscf.lib.misc) bg_process() (in module pyscf.lib.misc) bg_thread() (in module pyscf.lib.misc) binsearch_chempot() (in module pyscf.agf2.chempot) blkmin (pyscf.adc.radc.RADC attribute) block_lanczos_nosymm() (in module pyscf.cc.momgfccsd) block_lanczos_symm() (in module pyscf.cc.momgfccsd) block_loop() (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) blockdim (pyscf.df.df.DF attribute) (pyscf.pbc.df.aft.AFTDF attribute) (pyscf.pbc.df.df.GDF attribute) (pyscf.pbc.df.fft.FFTDF attribute) Boys (class in pyscf.lo.boys) bp() (in module pyscf.lib.misc) broadcast_mul() (in module pyscf.lib.numpy_helper) bse_predefined_auxbasis() (in module pyscf.df.addons) bse_predefined_ecp() (in module pyscf.gto.mole) bspline() (in module pyscf.pbc.gto.ewald_methods) build() (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.dft.gen_grid.Grids method) (pyscf.gto.mole.MoleBase method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.incore.Int3cBuilder method) (pyscf.pbc.df.mdf.MDF method) (pyscf.pbc.df.rsdf.RSGDF method) (pyscf.pbc.df.rsdf_helper.MoleNoBasSort method) (pyscf.pbc.dft.gen_grid.BeckeGrids method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.gto.cell.Cell method) (pyscf.pbc.gto.neighborlist.NeighborListOpt method) (pyscf.pbc.lib.kpts.KPoints method) (pyscf.pbc.lib.kpts.KQuartets method) (pyscf.pbc.lib.kpts.MORotationMatrix method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) (pyscf.pbc.symm.space_group.SpaceGroup method) (pyscf.pbc.symm.symmetry.Symmetry method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.ddcosmo.Grids method) (pyscf.solvent.ddpcm.ddPCM method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) (pyscf.x2c.x2c.SCF method)

build_block_tridiagonal() (in module pyscf.cc.momgfccsd) build_bra_hole() (in module pyscf.cc.momgfccsd) (pyscf.cc.momgfccsd.MomGFCCSD method) build_bra_part() (in module pyscf.cc.momgfccsd) (pyscf.cc.momgfccsd.MomGFCCSD method) build_gf() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) build_hole_moments() (pyscf.cc.momgfccsd.MomGFCCSD method) build_ket_hole() (in module pyscf.cc.momgfccsd) build_ket_part() (in module pyscf.cc.momgfccsd) build_lattice_symmetry() (pyscf.pbc.gto.cell.Cell method) build_neighbor_list_for_shlpairs() (in module pyscf.pbc.gto.neighborlist) build_part_moments() (pyscf.cc.momgfccsd.MomGFCCSD method) build_se() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.ragf2_slow.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.agf2.uagf2_slow.UAGF2 method) build_se_part() (in module pyscf.agf2.dfragf2) (in module pyscf.agf2.dfuagf2) (in module pyscf.agf2.ragf2) (in module pyscf.agf2.ragf2_slow) (in module pyscf.agf2.uagf2) (in module pyscf.agf2.uagf2_slow) (pyscf.agf2.dfragf2.DFRAGF2 method) (pyscf.agf2.dfuagf2.DFUAGF2 method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.ragf2_slow.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.agf2.uagf2_slow.UAGF2 method) build_symm_map() (pyscf.pbc.lib.kpts_helper.KptsHelper method) built-in function kernel()

C

C() (in module pyscf.pbc.gto.cell) c_double_arr() (in module pyscf.lib.misc) c_double_p (in module pyscf.lib.misc) c_int_arr() (in module pyscf.lib.misc) c_null_ptr (in module pyscf.lib.misc) cache_fake_multipoles() (in module pyscf.solvent.ddcosmo) cache_stabilizer() (pyscf.pbc.lib.kpts.KQuartets method) cache_xc_kernel (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) cache_xc_kernel() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) cache_xc_kernel1 (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) cache_xc_kernel1() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) calculate_chunk_size() (in module pyscf.adc.radc_ao2mo) (in module pyscf.adc.uadc_ao2mo) (in module pyscf.pbc.adc.kadc_ao2mo) calculate_energy() (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) calculate_integrals_() (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) call_in_background (class in pyscf.lib.misc) callback (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.scf.hf.SCF attribute) canonical_occ() (in module pyscf.pbc.scf.addons) canonical_occ_() (in module pyscf.pbc.scf.addons) canonical_orth_() (in module pyscf.scf.addons) canonicalization (pyscf.mcscf.casci.CASBase attribute) (pyscf.mcscf.mc1step.CASSCF attribute) canonicalize() (in module pyscf.mcscf.casci) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.krohf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.scf.ghf_symm) (in module pyscf.scf.hf) (in module pyscf.scf.hf_symm) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (in module pyscf.scf.uhf_symm) (pyscf.mcscf.casci.CASBase method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) canonicalize_() (pyscf.mcscf.casci.CASBase method) capture_stdout (class in pyscf.lib.misc) cart (pyscf.gto.mole.MoleBase attribute) cart2j_kappa() (in module pyscf.gto.mole) cart2j_l() (in module pyscf.gto.mole) cart2polar() (in module pyscf.pbc.gto.pseudo.pp) cart2sph() (in module pyscf.gto.mole) cart2sph_coeff() (pyscf.gto.mole.MoleBase method) cart2spinor() (in module pyscf.symm.sph) cart2spinor_kappa() (in module pyscf.gto.mole) cart2spinor_l() (in module pyscf.gto.mole) cart2zmat() (in module pyscf.gto.mole) cart_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) cartesian_prod() (in module pyscf.lib.numpy_helper) cartesian_tensor() (pyscf.symm.geom.SymmSys method) cas_natorb() (in module pyscf.mcscf.addons) (in module pyscf.mcscf.casci) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) cas_natorb_() (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) CASBase (class in pyscf.mcscf.casci) CASCI (class in pyscf.mcscf.casci) (in module pyscf.mcscf.casci_symm) (in module pyscf.mcscf.ucasci) (pyscf.scf.uhf.UHF attribute) (pyscf.scf.uhf_symm.SymAdaptedUHF attribute) CASCI() (in module pyscf.mcpdft) (in module pyscf.mcscf) casci() (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.newton_casscf.CASSCF method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mcscf.umc1step.UCASSCF method) CASCI() (pyscf.scf.hf.RHF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) CASCI_GradScanner (class in pyscf.grad.casci) CASCI_Scanner (class in pyscf.mcscf.casci) CASCIPDFT() (in module pyscf.mcpdft) CasidaTDDFT (class in pyscf.pbc.tdscf.rks) (class in pyscf.pbc.tdscf.uks) (class in pyscf.tdscf.gks) (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) casimir_tensors() (in module pyscf.symm.geom) caslst_by_irrep() (in module pyscf.mcscf.addons) CASSCF (class in pyscf.mcscf.mc1step) (class in pyscf.mcscf.newton_casscf) (class in pyscf.mcscf.newton_casscf_symm) (in module pyscf.mcscf.mc1step_symm) (in module pyscf.mcscf.umc1step) (pyscf.scf.uhf.UHF attribute) (pyscf.scf.uhf_symm.SymAdaptedUHF attribute) CASSCF() (in module pyscf.mcpdft) (in module pyscf.mcscf) (pyscf.scf.hf.RHF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) CASSCF_GradScanner (class in pyscf.df.grad.casscf) (class in pyscf.df.grad.sacasscf) (class in pyscf.grad.casscf) (class in pyscf.grad.sacasscf) CASSCF_Scanner (class in pyscf.mcscf.mc1step) CASSCFPDFT() (in module pyscf.mcpdft) CC (in module pyscf.cc.ccsd) cc2 (pyscf.cc.ccsd.CCSDBase attribute) cc_Foo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) (in module pyscf.pbc.cc.kintermediates_uhf) cc_Fov() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) (in module pyscf.pbc.cc.kintermediates_uhf) cc_Fvv() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) (in module pyscf.pbc.cc.kintermediates_uhf) cc_Woooo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) (in module pyscf.pbc.cc.kintermediates_uhf) cc_Wovvo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_uhf) cc_Wovvo_jk() (in module pyscf.pbc.cc.kintermediates) cc_Wvoov() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) cc_Wvovo() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) cc_Wvvvv() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) (in module pyscf.pbc.cc.kintermediates_uhf) cc_Wvvvv_half() (in module pyscf.pbc.cc.kintermediates_uhf) CCD (class in pyscf.cc.ccd) CCSD (class in pyscf.cc.ccsd) (in module pyscf.cc.gccsd) (in module pyscf.cc.uccsd) (in module pyscf.pbc.cc.kccsd) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.rohf.ROHF attribute) CCSD() (in module pyscf.cc) (in module pyscf.pbc.cc) ccsd() (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.qcisd.QCISD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.pbc.cc.ccsd.GCCSD method) (pyscf.pbc.cc.ccsd.RCCSD method) (pyscf.pbc.cc.ccsd.UCCSD method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) CCSD() (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.hf.SCF method) CCSD_GradScanner (class in pyscf.grad.ccsd) CCSD_Scanner (class in pyscf.cc.ccsd) ccsd_star_contract (pyscf.cc.eom_uccsd.EOMEA attribute) (pyscf.cc.eom_uccsd.EOMIP attribute) ccsd_star_contract() (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) ccsd_t() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) ccsd_vector_desc (pyscf.pbc.cc.kccsd_rhf.RCCSD property) CCSDBase (class in pyscf.cc.ccsd) cderi_array() (pyscf.pbc.df.df.GDF method) CDERIArray (class in pyscf.pbc.df.df) cdft() (in module pyscf.pbc.dft.cdft) CDIIS (class in pyscf.scf.diis) Cell (class in pyscf.pbc.gto.cell) (class in pyscf.qmmm.pbc.mm_mole) cell_plus_imgs() (in module pyscf.pbc.tools.pbc) cg_spin() (in module pyscf.symm.cg) character_table() (pyscf.pbc.symm.group.FiniteGroup method) charge (pyscf.gto.mole.MoleBase attribute) charge() (in module pyscf.data.elements) check_antisymm_12() (in module pyscf.pbc.cc.kccsd) check_antisymm_34() (in module pyscf.pbc.cc.kccsd) check_antisymm_3412() (in module pyscf.pbc.cc.kccsd) check_convergence (pyscf.scf.hf.SCF attribute) check_disp() (in module pyscf.scf.dispersion) check_given_symm() (in module pyscf.symm.geom) check_irrep_nelec() (in module pyscf.scf.hf_symm) check_kpt_antiperm_symmetry() (in module pyscf.pbc.lib.kpts_helper) check_lattice_sum_range() (in module pyscf.pbc.tools.pbc) check_mesh_symmetry() (in module pyscf.pbc.symm.symmetry) (pyscf.pbc.symm.symmetry.Symmetry method) check_mo_occ_symmetry() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) check_read_success() (in module pyscf.pbc.cc.kccsd_t_rhf) check_sanity() (in module pyscf.lib.misc) (pyscf.df.grad.rhf.Gradients method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.gto.mole.MoleBase method) (pyscf.lib.misc.StreamObject method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.tdscf.krhf.KTDBase method) (pyscf.scf.atom_hf.AtomSphAverageRHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.tdscf.rhf.TDBase method) check_symm() (in module pyscf.symm.geom) checkConvergence() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) checkDeflate() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) chemcore() (in module pyscf.data.elements) CHGCAR (class in pyscf.tools.chgcar) chi (pyscf.pbc.symm.group.Representation property) chi_to_rep() (pyscf.pbc.symm.group.Representation method) chiral_mol() (in module pyscf.gto.mole) chk_ci (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) cho_solve() (in module pyscf.lib.linalg_helper) cholesky_eri() (in module pyscf.df.incore) (in module pyscf.df.outcore) (in module pyscf.df.r_incore) cholesky_eri_b() (in module pyscf.df.outcore) cholesky_eri_debug() (in module pyscf.df.incore) cholesky_mos() (in module pyscf.lo.cholesky) Chooser (class in pyscf.mcscf.apc) ci_coeff_cutoff (pyscf.fci.selected_ci.SelectedCI attribute) ci_grad_trust_region (pyscf.mcscf.mc1step.CASSCF attribute) ci_prec() (pyscf.grad.sacasscf.SACASLagPrec method) ci_response_space (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) ci_update_dep (pyscf.mcscf.mc1step.CASSCF property)

CIAHOptimizerMixin (class in pyscf.soscf.ciah) CIS (in module pyscf.pbc.tdscf.krhf) (in module pyscf.pbc.tdscf.kuhf) (in module pyscf.pbc.tdscf.rhf) (in module pyscf.pbc.tdscf.uhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) CIS() (in module pyscf.pbc.ci) cis() (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) cis_diag() (in module pyscf.pbc.ci.kcis_rhf) cis_easy() (in module pyscf.pbc.cc.eom_kccsd_rhf) cis_H() (in module pyscf.pbc.ci.kcis_rhf) cis_matvec_singlet() (in module pyscf.pbc.ci.kcis_rhf) CISD (class in pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.scf.rohf.ROHF attribute) CISD() (in module pyscf.ci) (in module pyscf.pbc.ci) cisd() (pyscf.ci.cisd.CISD method) CISD() (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) CISD_GradScanner (class in pyscf.grad.cisd) CISD_Scanner (class in pyscf.ci.cisd) cisdvec_to_amplitudes() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) civec_spinless_repr() (in module pyscf.fci.addons) civec_spinless_repr_generator() (in module pyscf.fci.addons) class_as_method() (in module pyscf.lib.misc) classical_coulomb_energy() (in module pyscf.gto.mole) classify_ecp_pseudo() (in module pyscf.gto.mole) cleanse() (in module pyscf.lib.numpy_helper) close() (pyscf.lib.misc.H5TmpFile method) closest_axes() (in module pyscf.symm.geom) cmd_args() (in module pyscf.gto.cmd_args) colle_salvetti_corr (class in pyscf.mcpdft.otfnal) collinear (pyscf.dft.dks.KohnShamDFT property) (pyscf.dft.gks.GKS property) (pyscf.dft.gks_symm.GKS property) (pyscf.dft.numint2c.NumInt2C attribute) (pyscf.dft.r_numint.RNumInt attribute) (pyscf.pbc.dft.gks.GKS property) (pyscf.pbc.dft.kgks.KGKS property) (pyscf.pbc.dft.numint2c.KNumInt2C attribute) (pyscf.pbc.dft.numint2c.NumInt2C attribute) collinear_samples (pyscf.dft.numint2c.NumInt2C attribute) (pyscf.dft.r_numint.RNumInt attribute) (pyscf.pbc.dft.numint2c.KNumInt2C attribute) (pyscf.pbc.dft.numint2c.NumInt2C attribute) collinear_thrd (pyscf.dft.numint2c.NumInt2C attribute) (pyscf.dft.r_numint.RNumInt attribute) (pyscf.pbc.dft.numint2c.KNumInt2C attribute) (pyscf.pbc.dft.numint2c.NumInt2C attribute) combine() (in module pyscf.agf2.aux_space) compress() (pyscf.agf2.aux_space.AuxiliarySpace method) (pyscf.agf2.aux_space.GreensFunction method) (pyscf.agf2.aux_space.SelfEnergy method) compress_approx() (pyscf.mrpt.nevpt2.NEVPT method) compress_via_gf() (in module pyscf.agf2.aux_space) compress_via_se() (in module pyscf.agf2.aux_space) compute_amplitudes() (in module pyscf.adc.radc_amplitudes) (in module pyscf.adc.uadc_amplitudes) (in module pyscf.pbc.adc.kadc_rhf_amplitudes) (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.pbc.adc.kadc_rhf.RADC method) compute_amplitudes_energy() (in module pyscf.adc.radc_amplitudes) (in module pyscf.adc.uadc_amplitudes) (in module pyscf.pbc.adc.kadc_rhf_amplitudes) (pyscf.pbc.adc.kadc_rhf.RADC method) compute_dyson_mo() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (pyscf.adc.radc.RADC method) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc.UADC method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) compute_energy() (in module pyscf.adc.radc_amplitudes) (in module pyscf.adc.uadc_amplitudes) (in module pyscf.pbc.adc.kadc_rhf_amplitudes) (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.pbc.adc.kadc_rhf.RADC method) computeResidual() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) conc_cell() (in module pyscf.pbc.gto.cell) conc_env() (in module pyscf.gto.mole) conc_mol() (in module pyscf.gto.mole) cond() (in module pyscf.lib.numpy_helper) condense() (in module pyscf.lib.numpy_helper) condense_to_shell() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) conj_mapping() (in module pyscf.pbc.lib.kpts_helper) conjugacy_classes() (pyscf.pbc.symm.group.FiniteGroup method) conjugacy_mask (pyscf.pbc.symm.group.FiniteGroup property) conjugacy_table (pyscf.pbc.symm.group.FiniteGroup property) construct_tdm() (pyscf.gw.gw_slow.IMDS method) constructAllSolV() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) constructDeflatedSub() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) constructSol() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) constructSolAv() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) constructSolV() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) constructSubspace() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) contract() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) contract_1e() (in module pyscf.fci.direct_ep) (in module pyscf.fci.direct_nosym) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_slow) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) contract_2e() (in module pyscf.fci.direct_ep) (in module pyscf.fci.direct_nosym) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin0_symm) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.fci.selected_ci_spin0) (in module pyscf.fci.selected_ci_spin0_symm) (in module pyscf.fci.selected_ci_symm) (pyscf.fci.addons.SpinPenaltyFCISolver method) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.fci.selected_ci_spin0.SelectedCI method) (pyscf.fci.selected_ci_spin0_symm.SelectedCI method) (pyscf.fci.selected_ci_symm.SelectedCI method) contract_2e_hubbard() (in module pyscf.fci.direct_ep) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_slow) contract_all() (in module pyscf.fci.direct_ep) contract_d2rhodAdB_d2gammadAdB() (in module pyscf.hessian.rks) contract_ep() (in module pyscf.fci.direct_ep) contract_fot() (in module pyscf.mcpdft.tfnal_derivs) contract_hcore_mm() (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.pbc.itrf.QMMMGrad method) contract_ket_hole() (in module pyscf.cc.momgfccsd) (pyscf.cc.momgfccsd.MomGFCCSD method) contract_ket_part() (in module pyscf.cc.momgfccsd) (pyscf.cc.momgfccsd.MomGFCCSD method) contract_ladder() (in module pyscf.adc.radc_amplitudes) (in module pyscf.adc.uadc_amplitudes) (in module pyscf.pbc.adc.kadc_rhf_amplitudes) contract_ladder_antisym() (in module pyscf.adc.uadc_amplitudes) contract_pp() (in module pyscf.fci.direct_ep) contract_r_vvvv() (in module pyscf.adc.radc_ea) (in module pyscf.adc.uadc_ea) contract_r_vvvv_antisym() (in module pyscf.adc.uadc_ea) contract_ss() (in module pyscf.fci.selected_ci) (in module pyscf.fci.spin_op) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) contract_vot() (in module pyscf.mcpdft.tfnal_derivs) conv_check (pyscf.scf.hf.SCF attribute) conv_tol (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.cc.gccsd.GCCSD attribute) (pyscf.cc.uccsd.UCCSD attribute) (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.fci.selected_ci.SelectedCI attribute) (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.lo.pipek.PipekMezey attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.mp.mp2.MP2Base attribute) (pyscf.pbc.tdscf.krhf.KTDBase attribute) (pyscf.scf.dhf.DHF attribute) (pyscf.scf.hf.SCF attribute) (pyscf.tdscf.rhf.TDBase attribute) conv_tol_cpscf (pyscf.scf.hf.SCF attribute) conv_tol_grad (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.pbc.scf.khf.KSCF attribute) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.kuhf.KUHF attribute) (pyscf.scf.hf.SCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) conv_tol_normt (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.cc.gccsd.GCCSD attribute) (pyscf.cc.uccsd.UCCSD attribute) (pyscf.mp.mp2.MP2Base attribute) conv_tol_residual (pyscf.fci.direct_spin1.FCIBase attribute) converged (pyscf.grad.ccsd.CCSD_GradScanner property) (pyscf.grad.cisd.CISD_GradScanner property) (pyscf.grad.lagrange.Gradients property) (pyscf.grad.mp2.MP2_GradScanner property) (pyscf.grad.sacasscf.CASSCF_GradScanner property) (pyscf.grad.tdrhf.TDSCF_GradScanner property) (pyscf.lib.misc.GradScanner property) convert_basis_to_nwchem() (in module pyscf.gto.basis.parse_nwchem) convert_ecp_to_nwchem() (in module pyscf.gto.basis.parse_nwchem) (in module pyscf.gto.basis.parse_nwchem_ecp) convert_from_() (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) convert_mo_coeff() (in module pyscf.pbc.cc.kccsd_uhf) convert_to_gccsd() (in module pyscf.cc.addons) convert_to_gcisd() (in module pyscf.ci.addons) convert_to_ghf() (in module pyscf.pbc.scf.addons) (in module pyscf.scf.addons) convert_to_khf() (in module pyscf.pbc.scf.addons) convert_to_kscf() (in module pyscf.pbc.scf.addons) convert_to_rhf() (in module pyscf.pbc.scf.addons) (in module pyscf.scf.addons) convert_to_uccsd() (in module pyscf.cc.addons) convert_to_uhf() (in module pyscf.pbc.scf.addons) (in module pyscf.scf.addons) coords (pyscf.pbc.dft.gen_grid.UniformGrids property) copy() (in module pyscf.gto.mole) (pyscf.agf2.aux_space.AuxiliarySpace method) (pyscf.gto.mole.MoleBase method) (pyscf.lib.misc.StreamObject method) copy_mf() (in module pyscf.pbc.eph.eph_fd) core_configuration() (in module pyscf.gto.ecp) corrected_moe() (in module pyscf.gw.gw_slow) (in module pyscf.pbc.gw.kgw_slow_supercell) cost_function() (pyscf.lo.boys.Boys method) (pyscf.lo.boys.OrbitalLocalizer method) (pyscf.lo.edmiston.EdmistonRuedenberg method) (pyscf.lo.pipek.PipekMezey method) (pyscf.soscf.ciah.CIAHOptimizerMixin method) coulomb_tensor() (in module pyscf.mcpdft.cmspdft) count_combinations() (in module pyscf.dft.xc_deriv) cphf_conv_tol (pyscf.grad.tdrhf.Gradients attribute) cphf_max_cycle (pyscf.grad.tdrhf.Gradients attribute) cre_a() (in module pyscf.fci.addons) cre_b() (in module pyscf.fci.addons) cre_des_linkstr() (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) cre_des_linkstr_tril() (in module pyscf.fci.selected_ci) cre_des_sign() (in module pyscf.fci.cistring) cre_phonon() (in module pyscf.fci.direct_ep) cre_sign() (in module pyscf.fci.cistring) create_eris_vooo() (in module pyscf.pbc.cc.kccsd_t_rhf) create_eris_vvop() (in module pyscf.pbc.cc.kccsd_t_rhf) create_mm_cell() (in module pyscf.qmmm.pbc.mm_mole) create_mm_mol() (in module pyscf.qmmm.mm_mole) (in module pyscf.qmmm.pbc.mm_mole) create_t3_eris() (in module pyscf.pbc.cc.kccsd_t_rhf) CSFFCISolver (class in pyscf.grad.mspdft) ctypes_stdout (in module pyscf.lib.misc) Cube (class in pyscf.tools.cubegen) current_memory() (in module pyscf.lib.misc) customize_() (pyscf.dft.libxc.XCFunctionalCache method) cutoff (pyscf.dft.gen_grid.Grids attribute) (pyscf.dft.numint.NumInt attribute) (pyscf.pbc.dft.gen_grid.UniformGrids attribute) (pyscf.pbc.dft.numint.NumInt attribute) cutoff_to_gs() (in module pyscf.pbc.tools.pbc) cutoff_to_mesh() (in module pyscf.pbc.tools.pbc) (pyscf.pbc.gto.cell.Cell method) cylindrical_init_guess() (in module pyscf.fci.addons)

D

d_jT_op() (pyscf.mcpdft.otfnal.ftransfnal method) (pyscf.mcpdft.otfnal.transfnal method) damp (pyscf.scf.hf.SCF attribute) damping() (in module pyscf.scf.hf) davidson() (in module pyscf.agf2.aux_space) (in module pyscf.lib.linalg_helper) (in module pyscf.pbc.lib.linalg_helper) davidson1() (in module pyscf.lib.linalg_helper) davidson_cc() (in module pyscf.soscf.ciah) davidson_guess() (in module pyscf.pbc.lib.linalg_helper) davidson_nosym() (in module pyscf.lib.linalg_helper) davidson_nosym1() (in module pyscf.lib.linalg_helper) davidson_nosymm() (in module pyscf.pbc.lib.arnoldi) davidson_only (pyscf.fci.direct_spin0_symm.FCISolver attribute) (pyscf.fci.direct_spin1.FCIBase attribute) DavidsonZL (class in pyscf.pbc.lib.linalg_helper) ddCOSMO (class in pyscf.solvent.ddcosmo) DDCOSMO (in module pyscf.solvent.ddcosmo) DDCOSMO() (in module pyscf.solvent) ddCOSMO() (in module pyscf.solvent) ddcosmo_for_casci() (in module pyscf.solvent.ddcosmo) ddcosmo_for_casscf() (in module pyscf.solvent.ddcosmo) ddcosmo_for_post_scf() (in module pyscf.solvent.ddcosmo) ddcosmo_for_scf() (in module pyscf.solvent.ddcosmo) ddot() (in module pyscf.lib.numpy_helper) ddPCM (class in pyscf.solvent.ddpcm) DDPCM (in module pyscf.solvent.ddpcm) DDPCM() (in module pyscf.solvent) ddPCM() (in module pyscf.solvent) ddpcm_for_casci() (in module pyscf.solvent.ddpcm) ddpcm_for_casscf() (in module pyscf.solvent.ddpcm) ddpcm_for_post_scf() (in module pyscf.solvent.ddpcm) ddpcm_for_scf() (in module pyscf.solvent.ddpcm) debug() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) debug1() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) debug2() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) debug3() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) debug4() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) debug_lagrange() (pyscf.grad.lagrange.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) decontract_basis() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) decrypt_hash() (pyscf.pbc.symm.group.PGElement static method) define_xc() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) define_xc_() (in module pyscf.dft.libxc) (in module pyscf.dft.rks) (in module pyscf.dft.xcfun) (pyscf.dft.rks.KohnShamDFT method) deg_eia_thresh (pyscf.tdscf.rhf.TDBase attribute) delete() (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) delley() (in module pyscf.dft.radi) dens_deriv (pyscf.mcpdft.otfnal.otfnal property) density() (in module pyscf.tools.chgcar) (in module pyscf.tools.cubegen) density_fit() (in module pyscf.df) (in module pyscf.df.df_jk) (in module pyscf.mcscf) (in module pyscf.mcscf.df) (in module pyscf.pbc.df.df_jk) (in module pyscf.pbc.df.mdf_jk) (in module pyscf.pbc.df.rsdf_jk) (in module pyscf.scf) (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.qcisd_slow.QCISD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.mcscf.casci.CASBase method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.adc.kadc_rhf.RADC method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) density_orbital_derivative() (in module pyscf.mcpdft.otpd) DeprecationWarning des_a() (in module pyscf.fci.addons) des_b() (in module pyscf.fci.addons) des_des_linkstr() (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) des_des_linkstr_tril() (in module pyscf.fci.selected_ci) des_phonon() (in module pyscf.fci.direct_ep) des_sign() (in module pyscf.fci.cistring) describe_nested() (in module pyscf.pbc.cc.kccsd_rhf) det_overlap() (in module pyscf.fci.addons) det_ovlp() (in module pyscf.scf.ghf) (in module pyscf.scf.uhf) (pyscf.scf.ghf.GHF method) (pyscf.scf.uhf.UHF method) detect_symm() (in module pyscf.symm.geom) df module DF (class in pyscf.agf2.dfragf2) (class in pyscf.df.df) (in module pyscf.pbc.df.df) DF4C (class in pyscf.df.df) DFCASCI() (in module pyscf.mcscf) DFCASSCF() (in module pyscf.mcscf) DFCCSD (in module pyscf.cc.dfccsd) (in module pyscf.cc.dfuccsd) DFGMP2 (class in pyscf.mp.dfgmp2) DFMP2 (class in pyscf.mp.dfmp2_slow) (in module pyscf.mp.dfgmp2) (in module pyscf.mp.dfmp2) (in module pyscf.mp.dfmp2_native) (in module pyscf.mp.dfump2_native) (pyscf.scf.rohf.ROHF attribute) DFMP2() (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) DFRAGF2 (class in pyscf.agf2.dfragf2) DFRCCSD (in module pyscf.cc.dfccsd) DFRMP2 (class in pyscf.mp.dfmp2) (class in pyscf.mp.dfmp2_native) DFT() (in module pyscf.dft) dftd3 module DFUAGF2 (class in pyscf.agf2.dfuagf2) DFUCCSD (in module pyscf.cc.dfuccsd) DFUMP2 (class in pyscf.mp.dfump2) (class in pyscf.mp.dfump2_native) (class in pyscf.mp.dfump2_slow) dgeev() (in module pyscf.lib.linalg_helper) dgeev1() (in module pyscf.lib.linalg_helper) DHF (class in pyscf.scf.dhf) DHF() (in module pyscf.scf) dhf_stability() (in module pyscf.scf.stability) diab_grad() (in module pyscf.grad.cmspdft) (pyscf.grad.mspdft.Gradients method) diab_grad_o0() (in module pyscf.grad.cmspdft) diab_response() (in module pyscf.grad.cmspdft) (pyscf.grad.mspdft.Gradients method) diab_response_o0() (in module pyscf.grad.cmspdft) diagonalize_asymm() (in module pyscf.pbc.lib.linalg_helper) diagonalize_safock() (in module pyscf.mcpdft.xmspdft) DIIS (class in pyscf.lib.diis) (in module pyscf.scf.diis) diis (pyscf.cc.ccsd.CCSDBase attribute) DIIS (pyscf.scf.hf.SCF attribute) diis (pyscf.scf.hf.SCF attribute) diis_damp (pyscf.scf.hf.SCF attribute) diis_file (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.scf.hf.SCF attribute) diis_space (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.scf.hf.SCF attribute) diis_space_rollback (pyscf.scf.hf.SCF attribute) diis_start_cycle (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.scf.hf.SCF attribute) diis_start_energy_diff (pyscf.cc.ccsd.CCSDBase attribute) dimension (pyscf.pbc.gto.cell.Cell attribute) dip_moment() (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.pbc.scf.uhf) (in module pyscf.scf.dhf) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.sfx2c1e.SFX2C1E_SCF method) (pyscf.x2c.x2c.SCF method) (pyscf.x2c.x2c.X2C1E_GSCF method) dipole_integral() (in module pyscf.lo.boys) direct (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.ci.cisd.CISD attribute) direct_prod() (in module pyscf.symm.addons) direct_scf (pyscf.scf.hf.SCF attribute) direct_scf_tol (pyscf.scf.hf.SCF attribute) direct_sum() (in module pyscf.lib.numpy_helper) DirectRPA (in module pyscf.gw.rpa) disp (pyscf.scf.hf.SCF attribute) displacement (pyscf.tools.finite_diff.Gradients attribute) (pyscf.tools.finite_diff.Hessian attribute) DKS (class in pyscf.dft.dks) DKS() (in module pyscf.dft) (in module pyscf.scf)

dm (pyscf.solvent.ddcosmo.ddCOSMO property) dm_at_ref_cell() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) Dmatrix() (in module pyscf.symm.Dmatrix) dmatrix() (in module pyscf.symm.Dmatrix) dmet_cas() (in module pyscf.mcscf.dmet_cas) do_disp() (pyscf.scf.hf.SCF method) do_nlc() (pyscf.dft.rks.KohnShamDFT method) do_sing_warn() (pyscf.grad.mspdft.MSPDFTLagPrec method) dot() (in module pyscf.ci.cisd) (in module pyscf.lib.numpy_helper) (pyscf.agf2.aux_space.AuxiliarySpace method) (pyscf.pbc.symm.space_group.SPGElement method) dot_eri_dm() (in module pyscf.scf.hf) dot_rot() (pyscf.pbc.symm.space_group.SPGElement method) double_translation_indices() (in module pyscf.pbc.tools.k2gamma) drop_class() (in module pyscf.lib.misc) drop_exponent (pyscf.pbc.gto.cell.Cell property) dRPA (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) (in module pyscf.gw.rpa) dRPA() (in module pyscf.tdscf) dsolve() (in module pyscf.lib.linalg_helper) dsyev() (in module pyscf.lib.linalg_helper) dTDA (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) dTDA() (in module pyscf.tdscf) dtype (pyscf.pbc.lib.ktensor.KsymmArray property) dump() (in module pyscf.lib.chkfile) dump_agf2() (in module pyscf.agf2.chkfile) dump_chk() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.scf.hf.SCF method) dump_chkfile_key() (in module pyscf.lib.chkfile) dump_flags() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.ragf2_slow.RAGF2 method) (pyscf.agf2.uagf2_slow.UAGF2 method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOM method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.cc.qcisd.QCISD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.df.df.DF method) (pyscf.dft.dks.DKS method) (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.gen_grid.Grids method) (pyscf.dft.gks.GKS method) (pyscf.dft.gks_symm.GKS method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.rkspu.RKSpU method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.dft.ukspu.UKSpU method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.grad.casci.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.rks.Gradients method) (pyscf.grad.tdrhf.Gradients method) (pyscf.grad.uks.Gradients method) (pyscf.gw.gw_ac.GWAC method) (pyscf.gw.gw_cd.GWCD method) (pyscf.gw.gw_exact.GWExact method) (pyscf.gw.rpa.RPA method) (pyscf.gw.ugw_ac.UGWAC method) (pyscf.lo.boys.OrbitalLocalizer method) (pyscf.lo.pipek.PipekMezey method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.avas.AVAS method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.newton_casscf.CASSCF method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfmp2_native.SCSDFRMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) (pyscf.mp.dfump2_native.SCSDFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.rsdf.RSGDF method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.krkspu.KRKSpU method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.dft.kukspu.KUKSpU method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.grad.krks.Gradients method) (pyscf.pbc.gw.krgw_ac.KRGWAC method) (pyscf.pbc.gw.krgw_cd.KRGWCD method) (pyscf.pbc.gw.kugw_ac.KUGWAC method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kmp2_stagger.KMP2_stagger method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.pbc.tdscf.krhf.KTDBase method) (pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper method) (pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper method) (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.itrf.QMMMSCF method) (pyscf.qmmm.pbc.itrf.QMMMGrad method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.atom_hf.AtomSphAverageRHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.ddpcm.ddPCM method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) (pyscf.tdscf.rhf.TDBase method) (pyscf.x2c.dft.RKS method) (pyscf.x2c.dft.UKS method) (pyscf.x2c.x2c.SCF method) (pyscf.x2c.x2c.X2CHelperBase method) dump_flags_gs() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) dump_info() (pyscf.pbc.lib.kpts.KPoints method) (pyscf.pbc.symm.space_group.SpaceGroup method) (pyscf.pbc.symm.symmetry.Symmetry method) dump_input() (pyscf.gto.mole.MoleBase method) dump_lpdft() (in module pyscf.mcpdft.chkfile) dump_mcpdft() (in module pyscf.mcpdft.chkfile) dump_mcscf() (in module pyscf.mcscf.chkfile) dump_mo() (in module pyscf.tools.chkfile_util) (in module pyscf.tools.dump_mat) dump_mol() (in module pyscf.lib.chkfile) dump_mol_geometry() (in module pyscf.geomopt.addons), [1] dump_normal_mode() (in module pyscf.hessian.thermo) dump_rec() (in module pyscf.tools.dump_mat) dump_scf() (in module pyscf.scf.chkfile) (in module pyscf.tools.molden) dump_scf_summary() (in module pyscf.scf.hf) (pyscf.scf.hf.SCF method) dump_status() (in module pyscf.scf.stability) dump_symm_adapted_basis() (in module pyscf.symm.basis) dump_thermo() (in module pyscf.hessian.thermo) dump_tri() (in module pyscf.tools.dump_mat) dumps() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) dyall_nuc_mod() (in module pyscf.gto.mole) dynamic_level_shift() (in module pyscf.scf.addons) dynamic_level_shift_() (in module pyscf.scf.addons) dynamic_occ() (in module pyscf.scf.addons) dynamic_occ_() (in module pyscf.scf.addons) dynamic_sz_() (in module pyscf.scf.addons)

E

e_average (pyscf.mcscf.addons.StateAverageMCSCF property) e_corr (pyscf.agf2.ragf2.RAGF2 property) e_coul() (in module pyscf.mcpdft.cmspdft) e_coul_o0() (in module pyscf.mcpdft.cmspdft) e_states (pyscf.mcscf.addons.StateAverageMCSCF property) e_tot (pyscf.agf2.ragf2.RAGF2 property) (pyscf.cc.ccsd.CCSDBase property) (pyscf.ci.cisd.CISD property) (pyscf.fci.direct_spin1.FCIBase property) (pyscf.lib.misc.GradScanner property) (pyscf.mp.dfmp2_native.DFRMP2 property) (pyscf.mp.mp2.MP2Base property) (pyscf.tdscf.rhf.TDBase property) e_tot_scs (pyscf.mp.mp2.MP2Base property) ea_adc() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.pbc.adc.kadc_rhf.RADC method) ea_amplitudes_to_vector() (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) ea_contract_r_vvvv() (in module pyscf.pbc.adc.kadc_rhf_ea) ea_vector_desc (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA property) ea_vector_to_amplitudes() (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) eaagf2() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) eaccsd() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) eaccsd_diag() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) eaccsd_matvec() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) eaccsd_star (pyscf.cc.eom_uccsd.EOMEA attribute) eaccsd_star() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) eaccsd_star_contract() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) eagfccsd() (pyscf.cc.momgfccsd.MomGFCCSD method) ecc (pyscf.cc.ccsd.CCSDBase property) ecp_int() (in module pyscf.pbc.gto.ecp) EDIIS (class in pyscf.scf.diis) ediis_minimize() (in module pyscf.scf.diis) Edmiston (in module pyscf.lo.edmiston) EdmistonRuedenberg (class in pyscf.lo.edmiston) ee_adc() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) eea (pyscf.cc.eom_rccsd.EOMEA property) eeccsd() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMEE method) (pyscf.cc.eom_uccsd.EOMEE method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE method) eeccsd_cis_approx_slow() (in module pyscf.pbc.cc.eom_kccsd_rhf) eeccsd_diag() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) eeccsd_matvec() (in module pyscf.cc.eom_gccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) eeccsd_matvec_sf() (in module pyscf.cc.eom_rccsd) eeccsd_matvec_singlet() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_rhf) eeccsd_matvec_singlet_Hr1() (in module pyscf.pbc.cc.eom_kccsd_rhf) eeccsd_matvec_triplet() (in module pyscf.cc.eom_rccsd) eee (pyscf.cc.eom_rccsd.EOMEE property) eig() (in module pyscf.lib.linalg_helper) (in module pyscf.mcscf.casci_symm) (in module pyscf.pbc.scf.kghf_ksymm) (in module pyscf.pbc.scf.khf_ksymm) (in module pyscf.scf.hf) (in module pyscf.scf.hf_symm) (pyscf.agf2.aux_space.AuxiliarySpace method) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.atom_hf.AtomHF1e method) (pyscf.scf.atom_hf.AtomSphAverageRHF method) (pyscf.scf.atom_hf_pp.AtomHF1ePP method) (pyscf.scf.atom_ks.AtomSphAverageRKS method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) eig_block_tridiagonal() (in module pyscf.cc.momgfccsd) eigGeneral() (in module pyscf.pbc.lib.linalg_helper) eigh() (in module pyscf.lib.linalg_helper) (in module pyscf.symm.addons) eigh_block_tridiagonal() (in module pyscf.cc.momgfccsd) eigh_by_blocks() (in module pyscf.lib.linalg_helper) eigs() (in module pyscf.pbc.lib.linalg_helper) einsum() (in module pyscf.lib.numpy_helper) einsum_Adi_ij_Adj_inverseK() (in module pyscf.solvent.hessian.pcm) einsum_ij_Adj_Adi_inverseK() (in module pyscf.solvent.hessian.pcm) eip (pyscf.cc.eom_rccsd.EOMIP property) elements (pyscf.gto.mole.MoleBase property) elements_from_hash() (pyscf.pbc.symm.group.FiniteGroup static method) (pyscf.pbc.symm.group.PointGroup static method) emp2 (pyscf.mp.mp2.MP2Base property) emp2_rhf() (in module pyscf.mp.dfmp2_native) emp2_scs (pyscf.mp.mp2.MP2Base property) emp2_uhf() (in module pyscf.mp.dfump2_native) empty() (in module pyscf.pbc.lib.ktensor) empty_like() (in module pyscf.pbc.lib.ktensor) energy() (in module pyscf.cc.ccsd) (in module pyscf.cc.gccsd) (in module pyscf.cc.qcisd) (in module pyscf.cc.rccsd) (in module pyscf.cc.rccsd_slow) (in module pyscf.cc.uccsd) (in module pyscf.cc.uccsd_slow) (in module pyscf.fci.direct_nosym) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_symm) (in module pyscf.fci.direct_uhf) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.cc.kccsd) (in module pyscf.pbc.cc.kccsd_rhf) (in module pyscf.pbc.cc.kccsd_rhf_ksymm) (in module pyscf.pbc.cc.kccsd_uhf) (in module pyscf.solvent.ddcosmo) (in module pyscf.solvent.ddpcm) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.qcisd.QCISD method) (pyscf.cc.qcisd_slow.QCISD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.solvent.ddcosmo.ddCOSMO method) energy_1body() (in module pyscf.agf2.ragf2) (in module pyscf.agf2.uagf2) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) energy_2body() (in module pyscf.agf2.ragf2) (in module pyscf.agf2.uagf2) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) energy_dft() (in module pyscf.mcpdft.mcpdft) energy_elec() (in module pyscf.dft.dks) (in module pyscf.dft.rks) (in module pyscf.dft.rkspu) (in module pyscf.dft.uks) (in module pyscf.dft.ukspu) (in module pyscf.mcpdft.mcpdft) (in module pyscf.pbc.dft.krks) (in module pyscf.pbc.dft.krkspu) (in module pyscf.pbc.dft.kuks) (in module pyscf.pbc.dft.kukspu) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.khf_ksymm) (in module pyscf.pbc.scf.kuhf) (in module pyscf.pbc.scf.kuhf_ksymm) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.gks.GKS method) (pyscf.dft.gks_symm.GKS method) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.rkspu.RKSpU method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.dft.ukspu.UKSpU method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.krkspu.KRKSpU method) (pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.dft.kukspu.KUKSpU method) (pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) energy_elec_dferi() (in module pyscf.df.grad.casdm2_util) energy_ewald() (pyscf.qmmm.pbc.itrf.QMMMSCF method) energy_f12() (in module pyscf.mp.mp2f12_slow) energy_mcwfn() (in module pyscf.mcpdft.mcpdft) energy_mp2() (in module pyscf.agf2.ragf2) (in module pyscf.agf2.uagf2) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method)

energy_nuc() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.gto.mole.MoleBase method) (pyscf.mcscf.casci.CASBase method) (pyscf.pbc.gto.cell.Cell method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.qmmm.itrf.QMMMSCF method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.hf.SCF method) energy_ot() (in module pyscf.mcpdft.otfnal) (pyscf.mcpdft.otfnal.otfnal method) energy_tot() (in module pyscf.mcpdft.mcpdft) (in module pyscf.scf.hf) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.hf.SCF method) enforce_2p_spin_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) enforce_2p_spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) enforce_2p_spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) enlarge_space() (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.fci.selected_ci_spin0) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.fci.selected_ci_spin0.SelectedCI method) (pyscf.fci.selected_ci_spin0_symm.SelectedCI method) entire_space (pyscf.gw.gw_slow.IMDS property) (pyscf.pbc.gw.kgw_slow_supercell.IMDS property) entire_space() (pyscf.gw.gw_slow.AbstractIMDS method) entrywise_mul() (in module pyscf.lib.numpy_helper) enuc (pyscf.gto.mole.MoleBase property) EOM (class in pyscf.cc.eom_rccsd) EOMEA (class in pyscf.cc.eom_gccsd) (class in pyscf.cc.eom_rccsd) (class in pyscf.cc.eom_uccsd) (class in pyscf.pbc.cc.eom_kccsd_ghf) (class in pyscf.pbc.cc.eom_kccsd_rhf) (class in pyscf.pbc.cc.eom_kccsd_uhf) EOMEA() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) eomea_method (pyscf.cc.momgfccsd.MomGFCCSD property) eomea_method() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) EOMEA_Ta (class in pyscf.cc.eom_gccsd) (class in pyscf.cc.eom_rccsd) (class in pyscf.pbc.cc.eom_kccsd_ghf) (class in pyscf.pbc.cc.eom_kccsd_rhf) EOMEA_Ta() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) EOMEE (class in pyscf.cc.eom_gccsd) (class in pyscf.cc.eom_rccsd) (class in pyscf.cc.eom_uccsd) (class in pyscf.pbc.cc.eom_kccsd_ghf) (class in pyscf.pbc.cc.eom_kccsd_rhf) EOMEE() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) eomee_ccsd() (in module pyscf.cc.eom_uccsd) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.uccsd.UCCSD method) eomee_ccsd_matvec() (in module pyscf.cc.eom_uccsd) eomee_ccsd_singlet() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) eomee_ccsd_triplet() (in module pyscf.cc.eom_rccsd) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOMEETriplet method) eomee_method() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) EOMEESinglet (class in pyscf.cc.eom_rccsd) (class in pyscf.pbc.cc.eom_kccsd_rhf) EOMEESinglet() (pyscf.cc.ccsd.CCSD method) EOMEESpinFlip (class in pyscf.cc.eom_rccsd) (class in pyscf.cc.eom_uccsd) (class in pyscf.pbc.cc.eom_kccsd_rhf) EOMEESpinFlip() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.uccsd.UCCSD method) EOMEESpinKeep (class in pyscf.cc.eom_uccsd) EOMEESpinKeep() (pyscf.cc.uccsd.UCCSD method) EOMEETriplet (class in pyscf.cc.eom_rccsd) (class in pyscf.pbc.cc.eom_kccsd_rhf) EOMEETriplet() (pyscf.cc.ccsd.CCSD method) EOMIP (class in pyscf.cc.eom_gccsd) (class in pyscf.cc.eom_rccsd) (class in pyscf.cc.eom_uccsd) (class in pyscf.pbc.cc.eom_kccsd_ghf) (class in pyscf.pbc.cc.eom_kccsd_rhf) (class in pyscf.pbc.cc.eom_kccsd_uhf) EOMIP() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) eomip_method (pyscf.cc.momgfccsd.MomGFCCSD property) eomip_method() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) EOMIP_Ta (class in pyscf.cc.eom_gccsd) (class in pyscf.cc.eom_rccsd) (class in pyscf.pbc.cc.eom_kccsd_ghf) (class in pyscf.pbc.cc.eom_kccsd_rhf) EOMIP_Ta() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) eomsf_ccsd() (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.uccsd.UCCSD method) eomsf_ccsd_matvec() (in module pyscf.cc.eom_uccsd) epcm (pyscf.solvent.ddcosmo.ddCOSMO property) EPH (class in pyscf.eph.rhf) (class in pyscf.eph.rks) (class in pyscf.eph.uhf) (class in pyscf.eph.uks) EPH() (in module pyscf.eph) ER (in module pyscf.lo.edmiston) eri_ov() (pyscf.pbc.gw.kgw_slow_supercell.IMDS method) error() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) error_for_ke_cutoff() (in module pyscf.pbc.gto.cell) estimate_eta() (in module pyscf.pbc.df.aft) estimate_eta_for_ke_cutoff() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.gdf_builder) estimate_eta_min() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.gdf_builder) estimate_ft_rcut() (in module pyscf.pbc.df.rsdf_builder) estimate_ke_cutoff() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.gto.cell) estimate_ke_cutoff_for_eta() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.gdf_builder) estimate_ke_cutoff_for_omega() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.rsdf_builder) (in module pyscf.pbc.scf.rsjk) estimate_mesh_for_omega() (in module pyscf.pbc.df.rsdf_helper) estimate_omega() (in module pyscf.pbc.df.aft) estimate_omega_for_ke_cutoff() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.rsdf_builder) (in module pyscf.pbc.scf.rsjk) estimate_omega_for_npw() (in module pyscf.pbc.df.rsdf_helper) estimate_omega_min() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.rsdf_builder) estimate_rcut() (in module pyscf.pbc.df.ft_ao) (in module pyscf.pbc.df.gdf_builder) (in module pyscf.pbc.df.incore) (in module pyscf.pbc.df.rsdf_builder) (in module pyscf.pbc.gto.cell) (in module pyscf.pbc.scf.rsjk) estimate_rs_2c2e_rcut() (in module pyscf.pbc.df.rsdf_builder) eta (pyscf.gw.gw_cd.GWCD attribute) (pyscf.gw.gw_exact.GWExact attribute) (pyscf.pbc.gw.krgw_cd.KRGWCD attribute) etbs() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method) eval_ao() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt static method) (pyscf.dft.numint2c.NumInt2C static method) (pyscf.dft.r_numint.RNumInt static method) (pyscf.gto.mole.MoleBase method) (pyscf.pbc.dft.numint.KNumInt static method) (pyscf.pbc.dft.numint.NumInt static method) (pyscf.pbc.dft.numint2c.KNumInt2C static method) (pyscf.pbc.dft.numint2c.NumInt2C static method) (pyscf.pbc.gto.cell.Cell method) eval_ao_kpts() (in module pyscf.pbc.dft.numint) eval_gto() (in module pyscf.gto.eval_gto) (in module pyscf.pbc.gto.eval_gto) (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) eval_mat() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.multigrid.multigrid_pair) eval_ot() (in module pyscf.mcpdft.tfnal_derivs) (pyscf.mcpdft.otfnal.otfnal method) (pyscf.mcpdft.otfnal.transfnal method) eval_rho() (in module pyscf.dft.numint) (in module pyscf.dft.numint2c) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.multigrid.multigrid_pair) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt static method) (pyscf.dft.numint2c.NumInt2C static method) (pyscf.dft.r_numint.RNumInt static method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt static method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C static method) eval_rho1() (in module pyscf.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) eval_rho2() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt static method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt static method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) eval_xc() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.LibXCMixin method) eval_xc1() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.LibXCMixin method) eval_xc_eff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.LibXCMixin method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) ew_cut (pyscf.pbc.gto.cell.Cell property) ew_eta (pyscf.pbc.gto.cell.Cell property) ewald() (in module pyscf.pbc.grad.rks_stress) (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) ewald_nuc_grad() (in module pyscf.pbc.gto.ewald_methods) exclude_nlc (pyscf.tdscf.rhf.TDBase attribute) exp_drop (pyscf.pbc.x2c.sfx2c1e.PBCX2CHelper attribute) exp_to_discard (pyscf.pbc.gto.cell.Cell attribute) expand_etb() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method) expand_etbs() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method) expm() (in module pyscf.lib.numpy_helper) expmat() (in module pyscf.mcscf.mc1step) (in module pyscf.soscf.ciah) (in module pyscf.soscf.newton_ah) exponent (pyscf.lo.pipek.PipekMezey attribute) ExtendedMole (class in pyscf.pbc.df.ft_ao) extra_force() (pyscf.df.grad.rhf.Gradients method) (pyscf.df.grad.rks.Gradients method) (pyscf.df.grad.uhf.Gradients method) (pyscf.df.grad.uks.Gradients method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.rks.Gradients method) (pyscf.grad.rkspu.Gradients method) (pyscf.grad.uks.Gradients method) (pyscf.grad.ukspu.Gradients method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.krkspu.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.pbc.grad.kukspu.Gradients method) extract_orbs() (in module pyscf.mcscf.ucasci) extract_pgto_params() (in module pyscf.gto.mole) extract_rotation() (in module pyscf.mcscf.newton_casscf) (pyscf.soscf.ciah.CIAHOptimizerMixin method) extrapolate() (pyscf.lib.diis.DIIS method) extrasym (pyscf.mcscf.mc1step.CASSCF attribute)

F

f_double_arr() (in module pyscf.lib.misc) f_int_arr() (in module pyscf.lib.misc) fake_cell_vloc() (in module pyscf.pbc.gto.pseudo.pp_int) fake_cell_vloc_part1() (in module pyscf.pbc.dft.multigrid.pp) fake_cell_vnl() (in module pyscf.pbc.gto.pseudo.pp_int) fakemol_for_cgtf_charge() (in module pyscf.gto.mole) fakemol_for_charges() (in module pyscf.gto.mole) fast_iao_mullikan_pop() (in module pyscf.lo.iao) (in module pyscf.pbc.dft.cdft) fast_newton() (in module pyscf.scf.addons) FB (in module pyscf.lo.boys) fc (pyscf.pbc.gw.krgw_ac.KRGWAC attribute) (pyscf.pbc.gw.krgw_cd.KRGWCD attribute) (pyscf.pbc.gw.kugw_ac.KUGWAC attribute) FCI (in module pyscf.fci.direct_nosym) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin0_symm) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_dhf_slow) FCI() (in module pyscf.fci) FCIBase (class in pyscf.fci.direct_spin1) FCISolver (class in pyscf.fci.direct_nosym) (class in pyscf.fci.direct_spin0) (class in pyscf.fci.direct_spin0_symm) (class in pyscf.fci.direct_spin1) (class in pyscf.fci.direct_spin1_cyl_sym) (class in pyscf.fci.direct_spin1_symm) (class in pyscf.fci.direct_uhf) (class in pyscf.fci.fci_dhf_slow) FCIvector (class in pyscf.fci.direct_spin1) fft() (in module pyscf.pbc.tools.pbc) FFTDF (class in pyscf.pbc.df.fft) fftk() (in module pyscf.pbc.tools.pbc) filatov_nuc_mod() (in module pyscf.gto.mole) fill_2c2e() (in module pyscf.df.incore) (in module pyscf.pbc.df.incore) find_cabs() (in module pyscf.mp.mp2f12_slow) find_if() (in module pyscf.lib.misc) find_symmetric_mo() (in module pyscf.symm.addons) FindValenceAoIndices() (in module pyscf.mcscf.PiOS) finger() (in module pyscf.lib.misc) fingerprint() (in module pyscf.lib.misc) FiniteGroup (class in pyscf.pbc.symm.group) fix_spin() (in module pyscf.fci.addons) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) fix_spin_() (in module pyscf.fci.addons) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) flatten() (in module pyscf.lib.misc) float_occ() (in module pyscf.scf.addons) float_occ_() (in module pyscf.scf.addons) flush() (in module pyscf.lib.logger) (pyscf.pbc.lib.kpts_helper.VectorComposer method) FNOCCSD() (in module pyscf.cc) fock_h1e_for_cas() (in module pyscf.mcpdft.xmspdft) fock_loop() (in module pyscf.agf2.ragf2) (in module pyscf.agf2.uagf2) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) fock_response_rhf() (in module pyscf.mp.dfmp2_native) fock_response_uhf() (in module pyscf.mp.dfump2_native) follow_state() (in module pyscf.scf.addons) follow_state_() (in module pyscf.scf.addons) Foo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_uhf) for_dmrg() (pyscf.mrpt.nevpt2.NEVPT method) force_dm_kbuild (pyscf.pbc.df.df.GDF attribute) format_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method) (pyscf.pbc.gto.cell.Cell method) format_aux_basis() (in module pyscf.pbc.df.incore) format_basis() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method) format_ecp() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method)

format_pseudo() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase static method) format_sys_info() (in module pyscf.lib.misc) format_xc_code() (in module pyscf.dft.xc.utils) Fov() (in module pyscf.cc.gintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_uhf) fp() (in module pyscf.lib.misc) frac_occ() (in module pyscf.scf.addons) (in module pyscf.scf.atom_hf) frac_occ_() (in module pyscf.scf.addons) fractional (pyscf.pbc.gto.cell.Cell attribute) Frame (class in pyscf.md.integrators) free_neighbor_list() (in module pyscf.pbc.gto.neighborlist) from_ase() (pyscf.pbc.gto.cell.Cell method) from_cell() (pyscf.pbc.df.ft_ao.ExtendedMole class method) from_chk() (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) from_chkfile() (in module pyscf.tools.fcidump) (in module pyscf.tools.molden) from_fci() (in module pyscf.fci.selected_ci) from_fcivec() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) from_integrals() (in module pyscf.tools.fcidump) from_mcscf() (in module pyscf.tools.fcidump) (in module pyscf.tools.molden) from_mo() (in module pyscf.tools.fcidump) (in module pyscf.tools.molden) from_rcisdvec() (in module pyscf.ci.gcisd) (pyscf.ci.gcisd.GCISD method) from_scf() (in module pyscf.tools.fcidump) (in module pyscf.tools.molden) from_uccsd() (pyscf.pbc.cc.kccsd.GCCSD method) from_ucisdvec() (in module pyscf.ci.gcisd) (pyscf.ci.gcisd.GCISD method) from_zmatrix() (in module pyscf.gto.mole) fromdense() (in module pyscf.pbc.lib.ktensor) (pyscf.pbc.lib.ktensor.KsymmArray static method) fromfile() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) frompointer() (in module pyscf.lib.numpy_helper) fromraw() (in module pyscf.pbc.lib.ktensor) (pyscf.pbc.lib.ktensor.KsymmArray static method) fromstring() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) ft_ao() (in module pyscf.gto.ft_ao) (in module pyscf.pbc.df.ft_ao) ft_aopair() (in module pyscf.gto.ft_ao) (in module pyscf.pbc.df.ft_ao) ft_aopair_kpts() (in module pyscf.pbc.df.ft_ao) ft_eval_xc() (in module pyscf.mcpdft.otfnal) ft_hybrid_coeff() (in module pyscf.mcpdft.otfnal) ft_loop() (pyscf.pbc.df.aft.AFTDFMixin method) ft_nlc_coeff() (in module pyscf.mcpdft.otfnal) ft_rsh_and_hybrid_coeff() (in module pyscf.mcpdft.otfnal) ft_rsh_coeff() (in module pyscf.mcpdft.otfnal) ft_xc_type() (in module pyscf.mcpdft.otfnal) ftransfnal (class in pyscf.mcpdft.otfnal) full() (in module pyscf.ao2mo) (in module pyscf.ao2mo.incore) (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) full_iofree() (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) fuse_auxcell() (in module pyscf.pbc.df.gdf_builder) Fvv() (in module pyscf.cc.gintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_uhf)

G

g_factor_to_gyromagnetic_ratio() (in module pyscf.data.nucprop) gamma_point() (in module pyscf.pbc.lib.kpts_helper) gauss_chebyshev() (in module pyscf.dft.radi) gauss_legendre() (in module pyscf.dft.radi) gaussian_int() (in module pyscf.gto.mole) GCCSD (class in pyscf.cc.gccsd) (class in pyscf.pbc.cc.ccsd) (class in pyscf.pbc.cc.kccsd) GCCSD() (in module pyscf.cc) (in module pyscf.pbc.cc) GCISD (class in pyscf.ci.gcisd) (class in pyscf.pbc.ci.cisd) GCISD() (in module pyscf.ci) (in module pyscf.pbc.ci) GDF (class in pyscf.pbc.df.df) (in module pyscf.df.df) GDF4C (in module pyscf.df.df) gen_atomic_grids() (in module pyscf.dft.gen_grid) (pyscf.dft.gen_grid.Grids method) gen_becke_grids() (in module pyscf.pbc.dft.gen_grid) gen_cells() (in module pyscf.pbc.eph.eph_fd) gen_cre_linkstr() (in module pyscf.fci.selected_ci) gen_cre_str_index() (in module pyscf.fci.cistring) gen_ddcosmo_solver() (in module pyscf.solvent.ddcosmo) gen_ddpcm_solver() (in module pyscf.solvent.ddpcm) gen_des_linkstr() (in module pyscf.fci.selected_ci) gen_des_str_index() (in module pyscf.fci.cistring) gen_ft_kernel() (in module pyscf.pbc.df.ft_ao) (pyscf.pbc.df.ft_ao.ExtendedMole method) gen_g_hop() (in module pyscf.mcscf.mc1step) (in module pyscf.mcscf.newton_casscf) (in module pyscf.mcscf.umc1step) (pyscf.lo.boys.Boys method) (pyscf.lo.boys.OrbitalLocalizer method) (pyscf.lo.edmiston.EdmistonRuedenberg method) (pyscf.lo.pipek.PipekMezey method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.soscf.ciah.CIAHOptimizerMixin method) (pyscf.x2c.newton_ah.SecondOrderX2CRHF method) (pyscf.x2c.newton_ah.SecondOrderX2CUHF method) gen_g_hop_active() (in module pyscf.nac.sacasscf) gen_g_hop_dhf() (in module pyscf.soscf.newton_ah) gen_g_hop_ghf() (in module pyscf.soscf.newton_ah) gen_g_hop_rhf() (in module pyscf.pbc.scf.newton_ah) (in module pyscf.soscf.newton_ah) gen_g_hop_rohf() (in module pyscf.pbc.scf.newton_ah) (in module pyscf.soscf.newton_ah) gen_g_hop_uhf() (in module pyscf.pbc.scf.newton_ah) (in module pyscf.soscf.newton_ah) gen_hop() (in module pyscf.hessian.rhf) (in module pyscf.hessian.uhf) (pyscf.hessian.rhf.HessianBase method) (pyscf.hessian.uhf.Hessian method) (pyscf.hessian.uks.Hessian method) gen_int3c_kernel() (pyscf.pbc.df.incore.Int3cBuilder method) gen_linkstr() (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) gen_linkstr_index() (in module pyscf.fci.cistring) gen_linkstr_index_o1() (in module pyscf.fci.cistring) gen_linkstr_index_trilidx() (in module pyscf.fci.cistring) gen_matvec() (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_rccsd.EOMEETriplet method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.ci.kcis_rhf.KCIS method) gen_moles() (in module pyscf.eph.eph_fd) gen_occslst() (in module pyscf.fci.cistring) gen_partition() (in module pyscf.dft.gen_grid) (pyscf.dft.gen_grid.Grids method) gen_response (pyscf.pbc.dft.rks.KohnShamDFT attribute) (pyscf.pbc.scf.ghf.GHF attribute) (pyscf.pbc.scf.kghf.KGHF attribute) gen_response() (in module pyscf.pbc.dft.krks) (in module pyscf.pbc.dft.kuks) (in module pyscf.pbc.dft.rks) (in module pyscf.pbc.dft.uks) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.pbc.scf.uhf) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.tdscf.rhf.TDBase method) (pyscf.x2c.x2c.RHF method) (pyscf.x2c.x2c.UHF method) gen_sf_hfw() (in module pyscf.x2c.sfx2c1e_grad) (in module pyscf.x2c.sfx2c1e_hess) gen_solver() (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.ddpcm.ddPCM method) gen_str_irrep() (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) gen_strings4orblist() (in module pyscf.fci.cistring) gen_surface() (in module pyscf.solvent.pcm) gen_tda_hop() (in module pyscf.tdscf.dhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (in module pyscf.x2c.tdscf) gen_tda_operation() (in module pyscf.tdscf.dhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (in module pyscf.x2c.tdscf) gen_tdhf_operation() (in module pyscf.tdscf.dhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (in module pyscf.x2c.tdscf) gen_uniform_grids() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) gen_vind() (in module pyscf.hessian.rhf) (in module pyscf.hessian.uhf) (pyscf.pbc.tdscf.krhf.TDA method) (pyscf.pbc.tdscf.krhf.TDHF method) (pyscf.pbc.tdscf.kuhf.TDA method) (pyscf.pbc.tdscf.kuhf.TDHF method) (pyscf.pbc.tdscf.rhf.TDA method) (pyscf.pbc.tdscf.rhf.TDHF method) (pyscf.pbc.tdscf.rks.CasidaTDDFT method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.pbc.tdscf.uks.CasidaTDDFT method) (pyscf.tdscf.dhf.TDA method) (pyscf.tdscf.dhf.TDHF method) (pyscf.tdscf.ghf.TDA method) (pyscf.tdscf.ghf.TDHF method) (pyscf.tdscf.gks.CasidaTDDFT method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.CasidaTDDFT method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.tdscf.uks.CasidaTDDFT method) (pyscf.x2c.tdscf.TDA method) (pyscf.x2c.tdscf.TDHF method) general() (in module pyscf.ao2mo) (in module pyscf.ao2mo.incore) (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) (in module pyscf.ao2mo.semi_incore) (in module pyscf.df.outcore) (in module pyscf.pbc.ao2mo.eris) (in module pyscf.pbc.df.aft_ao2mo) (in module pyscf.pbc.df.df_ao2mo) (in module pyscf.pbc.df.fft_ao2mo) (in module pyscf.pbc.df.mdf_ao2mo) general_iofree() (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) generate_first_order_local_orbitals() (in module pyscf.grad.rkspu) (in module pyscf.pbc.grad.krkspu) generate_pickle_methods() (in module pyscf.lib.misc) genMatrix() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) genV0() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) geomopt module get() (pyscf.lib.misc.ProcessWithReturnValue method) (pyscf.lib.misc.ThreadWithReturnValue method) (pyscf.pbc.lib.kpts_helper.VectorSplitter method) get_1c_pvxp() (in module pyscf.pbc.x2c.x2c1e) get_ab() (in module pyscf.pbc.tdscf.krhf) (in module pyscf.pbc.tdscf.kuhf) (in module pyscf.pbc.tdscf.rhf) (in module pyscf.pbc.tdscf.uhf) (in module pyscf.tdscf.dhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (in module pyscf.x2c.tdscf) (pyscf.pbc.tdscf.krhf.TDA method) (pyscf.pbc.tdscf.krhf.TDHF method) (pyscf.pbc.tdscf.kuhf.TDA method) (pyscf.pbc.tdscf.kuhf.TDHF method) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.tdscf.dhf.TDBase method) (pyscf.tdscf.ghf.TDBase method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.uhf.TDBase method) (pyscf.x2c.tdscf.TDBase method) get_abs_kpts() (pyscf.pbc.gto.cell.Cell method) get_alphas() (in module pyscf.pbc.gto.pseudo.pp) get_alphas_gth() (in module pyscf.pbc.gto.pseudo.pp) get_ao_eri() (in module pyscf.ao2mo) (in module pyscf.pbc.ao2mo.eris) (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) get_ao_indices() (pyscf.gto.mole.MoleBase method) get_ao_pairs() (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.fft.FFTDF method) get_ao_pairs_G() (in module pyscf.pbc.ao2mo.eris) (in module pyscf.pbc.df.aft_ao2mo) (in module pyscf.pbc.df.fft_ao2mo) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.fft.FFTDF method) get_Aop_Adiag() (pyscf.df.grad.lpdft.Gradients method) (pyscf.grad.lagrange.Gradients method) (pyscf.grad.lpdft.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) get_array() (pyscf.agf2.aux_space.AuxiliarySpace method) get_ase_alkali_halide() (in module pyscf.pbc.tools.lattice) get_ase_atom() (in module pyscf.pbc.tools.lattice) get_ase_diamond_cubic() (in module pyscf.pbc.tools.lattice) get_ase_diamond_primitive() (in module pyscf.pbc.tools.lattice) get_ase_graphene() (in module pyscf.pbc.tools.lattice) get_ase_graphene_xxx() (in module pyscf.pbc.tools.lattice) get_ase_rocksalt() (in module pyscf.pbc.tools.lattice) get_ase_wurtzite() (in module pyscf.pbc.tools.lattice) get_ase_zincblende() (in module pyscf.pbc.tools.lattice) get_atm_nrhf() (in module pyscf.scf.atom_hf) get_atm_nrks() (in module pyscf.scf.atom_ks) get_atomic_radii() (in module pyscf.solvent.ddcosmo) (pyscf.solvent.ddcosmo.ddCOSMO method) get_aux_chg() (in module pyscf.pbc.df.rsdf) get_bandpath_fcc() (in module pyscf.pbc.tools.lattice) get_bands() (in module pyscf.pbc.scf.hf) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) get_basis() (in module pyscf.gto.basis.bse) get_becke_grids() (in module pyscf.pbc.dft.gen_grid) get_bounding_sphere() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_cds() (in module pyscf.solvent.grad.smd) (in module pyscf.solvent.hessian.smd) (in module pyscf.solvent.smd_experiment) (pyscf.solvent.smd.SMD method) get_cds_legacy() (in module pyscf.solvent.smd) get_chnk_size() (pyscf.pbc.adc.kadc_rhf.RADC method) get_coords() (pyscf.tools.chgcar.CHGCAR method) (pyscf.tools.cubegen.Cube method) get_coulG() (in module pyscf.pbc.tools.pbc) get_coulomb_hf() (in module pyscf.grad.dhf) get_crystal_class() (in module pyscf.pbc.symm.geom) get_d1_diagnostic() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSD method) get_d2_diagnostic() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSD method) get_d2D_d2S() (in module pyscf.solvent.hessian.pcm) get_d2F_d2A() (in module pyscf.solvent.hessian.pcm) get_d2mu_dr2() (in module pyscf.hessian.rks) get_d2rho_dAdr_grid_response() (in module pyscf.hessian.rks) get_d2rho_dAdr_orbital_response() (in module pyscf.hessian.rks) get_d2rhodAdB_d2gammadAdB() (in module pyscf.hessian.rks) get_d2Sii() (in module pyscf.solvent.hessian.pcm) get_d3mu_dr3() (in module pyscf.hessian.rks) get_D_S() (in module pyscf.solvent.pcm) get_dA_dot_q() (in module pyscf.solvent.hessian.pcm) get_data_slices() (in module pyscf.pbc.cc.kccsd_t_rhf) get_dD_dot_q() (in module pyscf.solvent.hessian.pcm) get_dD_dS() (in module pyscf.solvent.grad.pcm) get_dDT_dot_q() (in module pyscf.solvent.hessian.pcm) get_dF_dA() (in module pyscf.solvent.grad.pcm) get_diabfns() (in module pyscf.grad.mspdft) (in module pyscf.mcpdft.mspdft) get_diag() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ee) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_rccsd.EOMEETriplet method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEA method) (pyscf.cc.eom_uccsd.EOMEE method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.eom_uccsd.EOMIP method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.ci.kcis_rhf.KCIS method) get_dispersion() (in module pyscf.grad.dispersion) (in module pyscf.hessian.dispersion) (in module pyscf.scf.dispersion) (pyscf.grad.rhf.GradientsBase method) (pyscf.hessian.rhf.HessianBase method) (pyscf.scf.hf.SCF method) get_Dmat() (in module pyscf.pbc.symm.symmetry) get_Dmat_cart() (in module pyscf.pbc.symm.symmetry) get_dqsym_dx() (in module pyscf.solvent.hessian.pcm) get_dqsym_dx_fix_K_R() (in module pyscf.solvent.hessian.pcm) get_dqsym_dx_fix_vgrids() (in module pyscf.solvent.hessian.pcm) get_drhodA_dgammadA_grid_response() (in module pyscf.hessian.rks) get_drhodA_dgammadA_orbital_response() (in module pyscf.hessian.rks) get_dS_dot_q() (in module pyscf.solvent.hessian.pcm) get_dST_dot_q() (in module pyscf.solvent.hessian.pcm) get_dvgrids() (in module pyscf.solvent.hessian.pcm) get_dweight_dA() (in module pyscf.hessian.rks) get_e_hf() (in module pyscf.mp.mp2) (pyscf.cc.ccsd.CCSDBase method) (pyscf.ci.cisd.CISD method) (pyscf.gw.rpa.RPA method) (pyscf.gw.urpa.URPA method) (pyscf.mp.mp2.MP2Base method) get_E_ot() (pyscf.mcpdft.otfnal.colle_salvetti_corr method) get_ea() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) get_eff_1body() (in module pyscf.mcpdft.pdft_eff) (pyscf.mcpdft.otfnal.otfnal method) get_eff_2body() (in module pyscf.mcpdft.pdft_eff) (pyscf.mcpdft.otfnal.otfnal method) get_eff_2body_kl() (in module pyscf.mcpdft.pdft_eff) (pyscf.mcpdft.otfnal.otfnal method) get_elements_map() (pyscf.pbc.symm.group.FiniteGroup method) get_energy_decomposition() (in module pyscf.mcpdft.mcpdft) get_enuc() (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) get_eph() (in module pyscf.eph.rhf) (in module pyscf.eph.rks) (in module pyscf.eph.uhf) (in module pyscf.eph.uks) (pyscf.eph.rhf.EPH method) (pyscf.eph.rks.EPH method) (pyscf.eph.uhf.EPH method) (pyscf.eph.uks.EPH method) get_eri() (in module pyscf.pbc.df.aft_ao2mo) (in module pyscf.pbc.df.df_ao2mo) (in module pyscf.pbc.df.fft_ao2mo) (in module pyscf.pbc.df.mdf_ao2mo) (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) get_err_vec() (in module pyscf.scf.diis) (pyscf.lib.diis.DIIS method) get_err_vec_orig() (in module pyscf.scf.diis) get_err_vec_orth() (in module pyscf.scf.diis) get_euler_angles() (in module pyscf.symm.Dmatrix) get_ewald_params() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) (pyscf.qmmm.pbc.mm_mole.Cell method) get_ewald_pot() (pyscf.qmmm.pbc.mm_mole.Cell method) get_F_A() (in module pyscf.solvent.pcm) get_feff_1body() (in module pyscf.mcpdft.pdft_feff) (pyscf.mcpdft.otfnal.otfnal method) get_feff_2body() (in module pyscf.mcpdft.pdft_feff) (pyscf.mcpdft.otfnal.otfnal method) get_feff_2body_kl() (in module pyscf.mcpdft.pdft_feff) get_fermi() (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.kuhf) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.kuhf.KUHF method) get_fock() (in module pyscf.agf2.ragf2) (in module pyscf.agf2.uagf2) (in module pyscf.mcscf.addons) (in module pyscf.mcscf.casci) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.krohf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.mcscf.casci.CASBase method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) get_frozen_mask() (in module pyscf.agf2.ragf2) (in module pyscf.agf2.uagf2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kump2) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.gw.gw_ac.GWAC method) (pyscf.gw.gw_cd.GWCD method) (pyscf.gw.gw_exact.GWExact method) (pyscf.gw.ugw_ac.UGWAC method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.gw.krgw_ac.KRGWAC method) (pyscf.pbc.gw.krgw_cd.KRGWCD method) (pyscf.pbc.gw.kugw_ac.KUGWAC method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kump2.KUMP2 method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.uhf.TDBase method) get_full_t3p2() (in module pyscf.pbc.cc.kintermediates) get_fxc() (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) get_g() (in module pyscf.gw.gw_exact) (pyscf.gw.gw_exact.GWExact method) get_g0() (pyscf.gw.gw_exact.GWExact method) get_ghf_orbspin() (in module pyscf.scf.addons) get_grad() (in module pyscf.pbc.scf.khf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.lo.boys.Boys method) (pyscf.lo.boys.OrbitalLocalizer method) (pyscf.lo.edmiston.EdmistonRuedenberg method) (pyscf.lo.pipek.PipekMezey method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.atom_hf.AtomSphAverageRHF method) (pyscf.scf.atom_ks.AtomSphAverageRKS method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) (pyscf.soscf.ciah.CIAHOptimizerMixin method) get_greens_function() (pyscf.agf2.aux_space.SelfEnergy method) get_gridss() (in module pyscf.sgx.sgx_jk) get_gth_pp() (in module pyscf.gto.pp_int) get_gth_projG() (in module pyscf.pbc.gto.pseudo.pp) get_gth_vlocG() (in module pyscf.pbc.gto.pseudo.pp) get_gth_vlocG_part1() (in module pyscf.pbc.gto.pseudo.pp_int) get_Gv() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_Gv_weights() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_h1cas() (pyscf.mcscf.casci.CASBase method) get_h1eff() (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) get_h2cas() (pyscf.mcscf.casci.CASBase method) get_h2eff() (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mcscf.umc1step.UCASSCF method) get_ham_response() (pyscf.df.grad.lpdft.Gradients method) (pyscf.df.grad.mcpdft.Gradients method) (pyscf.df.grad.mspdft.Gradients method) (pyscf.grad.lagrange.Gradients method) (pyscf.grad.lpdft.Gradients method) (pyscf.grad.mcpdft.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) (pyscf.nac.mspdft.NonAdiabaticCouplings method) (pyscf.nac.sacasscf.NonAdiabaticCouplings method) get_hcore() (in module pyscf.grad.dhf) (in module pyscf.grad.rhf) (in module pyscf.hessian.rhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.scfint) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.x2c.x2c) (pyscf.grad.dhf.GradientsBase method) (pyscf.grad.rhf.GradientsBase method) (pyscf.hessian.rhf.HessianBase method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.x2c.sfx2c1e.SFX2C1E_SCF method) (pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper method) (pyscf.pbc.x2c.x2c1e.SpinOrbitalX2C1EHelper method) (pyscf.pbc.x2c.x2c1e.X2C1E_GSCF method) (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.itrf.QMMMSCF method) (pyscf.qmmm.pbc.itrf.QMMMGrad method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.atom_hf_pp.AtomHF1ePP method) (pyscf.scf.atom_hf_pp.AtomSCFPP method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.sfx2c1e.SFX2C1E_SCF method) (pyscf.x2c.sfx2c1e.SpinFreeX2CHelper method) (pyscf.x2c.x2c.SCF method) (pyscf.x2c.x2c.SpinOrbitalX2CHelper method) (pyscf.x2c.x2c.X2C1E_GSCF method) (pyscf.x2c.x2c.X2CHelperBase method) get_imds() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ee) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) get_init_guess() (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin0_symm) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (in module pyscf.x2c.x2c) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEA method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.eom_uccsd.EOMIP method) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.df.grad.lpdft.Gradients method) (pyscf.df.grad.mcpdft.Gradients method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.fci.selected_ci_symm.SelectedCI method) (pyscf.grad.lagrange.Gradients method) (pyscf.grad.mcpdft.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.lo.boys.OrbitalLocalizer method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKRHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.pbc.tdscf.krhf.TDA method) (pyscf.pbc.tdscf.krhf.TDHF method) (pyscf.pbc.tdscf.kuhf.TDA method) (pyscf.pbc.tdscf.kuhf.TDHF method) (pyscf.pbc.tdscf.rhf.TDA method) (pyscf.pbc.tdscf.rhf.TDHF method) (pyscf.pbc.tdscf.rks.CasidaTDDFT method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.pbc.tdscf.uks.CasidaTDDFT method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.tdscf.dhf.TDA method) (pyscf.tdscf.dhf.TDHF method) (pyscf.tdscf.ghf.TDA method) (pyscf.tdscf.ghf.TDHF method) (pyscf.tdscf.gks.CasidaTDDFT method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.CasidaTDDFT method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.tdscf.uks.CasidaTDDFT method) (pyscf.x2c.tdscf.TDA method) (pyscf.x2c.tdscf.TDHF method) get_init_guess_cis() (in module pyscf.pbc.cc.eom_kccsd_rhf) get_init_guess_cyl_sym() (in module pyscf.fci.direct_spin0_symm) (in module pyscf.fci.direct_spin1_symm) get_int1e() (in module pyscf.pbc.scf.scfint) get_int1e_cross() (in module pyscf.pbc.scf.scfint) get_int3c_mo() (in module pyscf.df.grad.casdm2_util) get_ip() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) get_irrep_chi() (pyscf.pbc.symm.group.FiniteGroup method) get_irrep_nelec() (in module pyscf.scf.hf_symm) (in module pyscf.scf.uhf_symm) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) get_irrVec() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method) get_j() (in module pyscf.df.df_jk) (in module pyscf.df.grad.rhf) (in module pyscf.pbc.df.fft_jk) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (pyscf.df.grad.rhf.Gradients method) (pyscf.df.grad.rks.Gradients method) (pyscf.df.grad.uhf.Gradients method) (pyscf.df.grad.uks.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) get_j_e1() (pyscf.pbc.df.fft.FFTDF method) get_j_e1_kpts() (in module pyscf.pbc.df.fft_jk) get_j_for_bands() (in module pyscf.pbc.df.aft_jk) get_j_kpts() (in module pyscf.pbc.df.aft_jk) (in module pyscf.pbc.df.df_jk) (in module pyscf.pbc.df.fft_jk) (in module pyscf.pbc.df.mdf_jk) (in module pyscf.pbc.dft.multigrid.multigrid) get_j_kpts_kshift() (in module pyscf.pbc.df.df_jk) get_jk() (in module pyscf.agf2.dfragf2) (in module pyscf.agf2.ragf2) (in module pyscf.df.df_jk) (in module pyscf.df.grad.rhf) (in module pyscf.grad.rhf) (in module pyscf.pbc.df.aft_jk) (in module pyscf.pbc.df.df_jk) (in module pyscf.pbc.df.fft_jk) (in module pyscf.pbc.df.mdf_jk) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.scf.ghf) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.kghf) (in module pyscf.pbc.scf.kghf_ksymm) (in module pyscf.pbc.scf.khf) (in module pyscf.scf.dhf) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (in module pyscf.scf.jk) (in module pyscf.sgx.sgx_jk) (in module pyscf.x2c.x2c) (pyscf.agf2.dfragf2.DFRAGF2 method) (pyscf.agf2.dfuagf2.DFUAGF2 method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.df.grad.casscf.Gradients method) (pyscf.df.grad.rhf.Gradients method) (pyscf.df.grad.rks.Gradients method) (pyscf.df.grad.uhf.Gradients method) (pyscf.df.grad.uks.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.lo.edmiston.EdmistonRuedenberg method) (pyscf.mcscf.casci.CASBase method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.uhf.UHF method) (pyscf.sgx.sgx.SGX method) (pyscf.x2c.x2c.SCF method) get_jk_coulomb() (in module pyscf.scf.dhf) get_jk_e1() (pyscf.pbc.df.fft.FFTDF method) get_jk_favorj() (in module pyscf.sgx.sgx_jk) get_jk_favork() (in module pyscf.sgx.sgx_jk) get_jk_incore() (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) get_jvloc_G0() (in module pyscf.pbc.gto.pseudo.pp) get_k() (in module pyscf.pbc.df.fft_jk) (in module pyscf.pbc.grad.krhf) (pyscf.df.grad.rhf.Gradients method) (pyscf.df.grad.rks.Gradients method) (pyscf.df.grad.uhf.Gradients method) (pyscf.df.grad.uks.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) get_k_e1() (pyscf.pbc.df.fft.FFTDF method) get_k_e1_kpts() (in module pyscf.pbc.df.fft_jk) get_k_for_bands() (in module pyscf.pbc.df.aft_jk) get_k_kpts() (in module pyscf.pbc.df.aft_jk) (in module pyscf.pbc.df.df_jk) (in module pyscf.pbc.df.fft_jk) (in module pyscf.pbc.df.mdf_jk) get_k_kpts_kshift() (in module pyscf.pbc.df.df_jk) get_kconserv() (in module pyscf.pbc.lib.kpts_helper) (pyscf.pbc.lib.kpts.KPoints method) get_kconserv3() (in module pyscf.pbc.lib.kpts_helper) get_kconserv_ee_r1() (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) get_kconserv_ee_r2() (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) get_kconserv_r() (pyscf.pbc.ci.kcis_rhf.KCIS method) get_kconserv_ria() (in module pyscf.pbc.lib.kpts_helper) get_kin() (in module pyscf.pbc.grad.krks_stress) (in module pyscf.pbc.grad.rks_stress) get_kpts() (pyscf.pbc.gto.cell.Cell method) get_lagrange_callback() (pyscf.grad.lagrange.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) get_lagrange_precond() (pyscf.grad.lagrange.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) get_lattice_Ls() (in module pyscf.pbc.gto.eval_gto) (in module pyscf.pbc.tools.pbc) (pyscf.pbc.gto.cell.Cell method) (pyscf.qmmm.pbc.mm_mole.Cell method) get_LdotJnuc() (pyscf.df.grad.mspdft.Gradients method) (pyscf.df.grad.sacasscf.Gradients method) (pyscf.grad.lagrange.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) get_lpdft_hconst() (in module pyscf.mcpdft.lpdft) get_mcpdft_child_class() (in module pyscf.mcpdft.mcpdft) get_mm_ewald_pot() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_mo_energy() (in module pyscf.mp.dfmp2) get_mo_eri() (in module pyscf.ao2mo) (in module pyscf.pbc.ao2mo.eris) (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) get_mo_ovlp() (in module pyscf.cc.bccd)

get_mo_pairs() (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.fft.FFTDF method) get_mo_pairs_G() (in module pyscf.pbc.ao2mo.eris) (in module pyscf.pbc.df.aft_ao2mo) (in module pyscf.pbc.df.fft_ao2mo) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.fft.FFTDF method) get_mo_pairs_invG() (in module pyscf.pbc.ao2mo.eris) get_mode() (in module pyscf.eph.eph_fd) (in module pyscf.eph.rhf) (pyscf.eph.rhf.EPH method) (pyscf.eph.rks.EPH method) (pyscf.eph.uhf.EPH method) (pyscf.eph.uks.EPH method) get_monkhorst_pack_size() (in module pyscf.pbc.tools.pbc) get_naoaux() (pyscf.df.df.DF method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) get_ngrids() (pyscf.tools.cubegen.Cube method) get_nimgs() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_nlc_vxc() (in module pyscf.grad.rks) get_nlc_vxc_full_response() (in module pyscf.grad.rks) get_nmo() (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kump2) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.gw.gw_ac.GWAC method) (pyscf.gw.gw_cd.GWCD method) (pyscf.gw.gw_exact.GWExact method) (pyscf.gw.ugw_ac.UGWAC method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.adc.kadc_rhf.RADC method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.gw.krgw_ac.KRGWAC method) (pyscf.pbc.gw.krgw_cd.KRGWCD method) (pyscf.pbc.gw.kugw_ac.KUGWAC method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kump2.KUMP2 method) get_nocc() (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kump2) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.gw.gw_ac.GWAC method) (pyscf.gw.gw_cd.GWCD method) (pyscf.gw.gw_exact.GWExact method) (pyscf.gw.ugw_ac.UGWAC method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.adc.kadc_rhf.RADC method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.gw.krgw_ac.KRGWAC method) (pyscf.pbc.gw.krgw_cd.KRGWCD method) (pyscf.pbc.gw.kugw_ac.KUGWAC method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kump2.KUMP2 method) get_normt_diff() (in module pyscf.pbc.cc.kccsd_rhf) (in module pyscf.pbc.cc.kccsd_uhf) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) get_nto() (in module pyscf.tdscf.dhf) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (in module pyscf.x2c.tdscf) (pyscf.pbc.tdscf.krhf.KTDBase method) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.dhf.TDBase method) (pyscf.tdscf.ghf.TDBase method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.uhf.TDBase method) (pyscf.x2c.tdscf.TDBase method) get_nuc() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.fft) (in module pyscf.pbc.df.rsdf_builder) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.multigrid.multigrid_pair) (in module pyscf.pbc.scf.hf) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) get_nuc_g_factor() (in module pyscf.data.nucprop) get_nuc_ip1() (in module pyscf.pbc.dft.multigrid.multigrid_pair) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) get_nuc_nuc_grad() (in module pyscf.pbc.dft.multigrid.multigrid_pair) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) get_num_vec() (pyscf.lib.diis.DIIS method) (pyscf.scf.diis.CDIIS method) get_occ() (in module pyscf.pbc.scf.kghf) (in module pyscf.pbc.scf.kghf_ksymm) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.khf_ksymm) (in module pyscf.pbc.scf.krohf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.pbc.scf.kuhf_ksymm) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.atom_hf.AtomSphAverageRHF method) (pyscf.scf.atom_ks.AtomSphAverageRKS method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) (pyscf.x2c.x2c.SCF method) get_occupied() (pyscf.agf2.aux_space.AuxiliarySpace method) get_ontop_pair_density() (in module pyscf.mcpdft.otpd) get_ontop_response() (in module pyscf.grad.lpdft) get_orbsym() (in module pyscf.scf.ghf_symm) (in module pyscf.scf.hf_symm) (in module pyscf.scf.uhf_symm) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) get_otp_gradient_response() (pyscf.df.grad.lpdft.Gradients method) (pyscf.grad.lpdft.Gradients method) get_overlap_cond() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) get_ovlp() (in module pyscf.grad.dhf) (in module pyscf.grad.rhf) (in module pyscf.hessian.rhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.grad.krks_stress) (in module pyscf.pbc.grad.rhf) (in module pyscf.pbc.grad.rks_stress) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.scfint) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (pyscf.grad.dhf.GradientsBase method) (pyscf.grad.rhf.GradientsBase method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.grad.rhf.GradientsBase method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.SCF method) get_ovlp_mask() (pyscf.pbc.df.ft_ao.ExtendedMole method) get_ovvv_df() (in module pyscf.adc.dfadc) (in module pyscf.pbc.adc.dfadc) get_ovvv_spin_df() (in module pyscf.adc.dfadc) get_padding_k_idx() (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) get_partition() (in module pyscf.dft.gen_grid) (pyscf.dft.gen_grid.Grids method) get_pbc_pvxp() (in module pyscf.pbc.x2c.x2c1e) get_pcm_parameters() (in module pyscf.solvent.cosmors) get_phase() (in module pyscf.pbc.tools.k2gamma) get_pnucp() (in module pyscf.pbc.x2c.sfx2c1e) get_pp() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.fft) (in module pyscf.pbc.df.rsdf_builder) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.gto.pseudo.pp) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) get_pp_loc() (in module pyscf.scf.atom_hf_pp) get_pp_loc_part1() (in module pyscf.pbc.gto.pseudo.pp_int) get_pp_loc_part1_gs() (in module pyscf.pbc.dft.multigrid.pp) get_pp_loc_part1_rs() (in module pyscf.scf.atom_hf_pp) get_pp_loc_part2() (in module pyscf.pbc.gto.pseudo.pp_int) (in module pyscf.scf.atom_hf_pp) get_pp_loc_part2_gamma() (in module pyscf.pbc.gto.pseudo.pp_int) get_pp_nl() (in module pyscf.pbc.gto.pseudo.pp_int) (in module pyscf.scf.atom_hf_pp) get_precond() (pyscf.pbc.tdscf.krhf.TDHF method) (pyscf.pbc.tdscf.kuhf.TDHF method) (pyscf.tdscf.dhf.TDHF method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.rks.CasidaTDDFT method) (pyscf.tdscf.uks.CasidaTDDFT method) get_projG() (in module pyscf.pbc.gto.pseudo.pp) get_properties() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) get_q_cond() (pyscf.pbc.df.incore.Int3cBuilder method) get_qij() (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.krgw_cd) (in module pyscf.pbc.gw.kugw_ac) get_qm_charges() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_qm_dipoles() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_qm_ewald_pot() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_qm_quadrupoles() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_ratio() (pyscf.mcpdft.otfnal.transfnal method) get_rho (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) get_rho() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.krks) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.numint) (in module pyscf.pbc.dft.rks) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.khf_ksymm) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) get_rho_response() (in module pyscf.gw.gw_ac) (in module pyscf.gw.gw_cd) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.krgw_cd) (in module pyscf.pbc.gw.kugw_ac) get_rho_response_head() (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.krgw_cd) (in module pyscf.pbc.gw.kugw_ac) get_rho_response_head_R() (in module pyscf.pbc.gw.krgw_cd) get_rho_response_R() (in module pyscf.gw.gw_cd) (in module pyscf.pbc.gw.krgw_cd) get_rho_response_wing() (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.krgw_cd) (in module pyscf.pbc.gw.kugw_ac) get_rho_response_wing_R() (in module pyscf.pbc.gw.krgw_cd) get_rho_translated() (pyscf.mcpdft.otfnal.ftransfnal method) (pyscf.mcpdft.otfnal.transfnal method) get_rhs() (pyscf.gw.gw_slow.AbstractIMDS method) (pyscf.gw.gw_slow.IMDS method) (pyscf.pbc.gw.kgw_slow_supercell.IMDS method) get_roothaan_fock() (in module pyscf.pbc.scf.krohf) (in module pyscf.scf.rohf) get_rotation_mat_for_mos() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) get_s1r() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_s1rr() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_sas_volume() (in module pyscf.solvent.cosmors) get_scaled_atom_coords() (pyscf.pbc.gto.cell.Cell method) get_scaled_kpts() (pyscf.pbc.gto.cell.Cell method) get_SI() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_sigma_deriv_element() (in module pyscf.gw.gw_exact) get_sigma_diag() (in module pyscf.gw.gw_ac) (in module pyscf.gw.gw_cd) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.krgw_cd) (in module pyscf.pbc.gw.kugw_ac) get_sigma_element() (in module pyscf.gw.gw_exact) (pyscf.gw.gw_slow.AbstractIMDS method) (pyscf.gw.gw_slow.IMDS method) (pyscf.pbc.gw.kgw_slow_supercell.IMDS method) get_sigmaI_diag() (in module pyscf.gw.gw_cd) (in module pyscf.pbc.gw.krgw_cd) get_sigmaR_diag() (in module pyscf.gw.gw_cd) (in module pyscf.pbc.gw.krgw_cd) get_spin_square() (in module pyscf.adc.uadc_ee) (in module pyscf.mcscf.addons) (pyscf.adc.uadc_ee.UADCEE method) get_stress() (pyscf.pbc.grad.krks.Gradients method) (pyscf.pbc.grad.kuks.Gradients method) (pyscf.pbc.grad.rks.Gradients method) (pyscf.pbc.grad.uks.Gradients method) get_subgroup() (in module pyscf.symm.geom) get_t() (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.scfint) get_t1_diagnostic() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSD method) get_t3p2_imds() (in module pyscf.pbc.cc.kintermediates_rhf) get_t3p2_imds_slow() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) get_trans_moments() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) get_trans_moments_orbital() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) get_transfnal() (in module pyscf.mcpdft.otfnal) get_transformation() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method) get_transformed_h2eff_for_cas() (in module pyscf.mcpdft.lpdft) get_umat_from_t1() (in module pyscf.cc.bccd) get_uniform_grids() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_uniqueList() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method) get_v_dot_d2A_dot_q() (in module pyscf.solvent.hessian.pcm) get_v_dot_d2D_dot_q() (in module pyscf.solvent.hessian.pcm) get_v_dot_d2DT_dot_q() (in module pyscf.solvent.hessian.pcm) get_v_dot_d2S_dot_q() (in module pyscf.solvent.hessian.pcm) get_v_dot_d2ST_dot_q() (in module pyscf.solvent.hessian.pcm) get_vdiff() (pyscf.qmmm.pbc.itrf.QMMMSCF method) get_vec() (pyscf.lib.diis.DIIS method) get_veff() (in module pyscf.df.grad.rks) (in module pyscf.df.grad.uks) (in module pyscf.dft.dks) (in module pyscf.dft.gks) (in module pyscf.dft.rks) (in module pyscf.dft.rkspu) (in module pyscf.dft.roks) (in module pyscf.dft.uks) (in module pyscf.dft.ukspu) (in module pyscf.grad.dhf) (in module pyscf.grad.rhf) (in module pyscf.grad.rks) (in module pyscf.grad.uhf) (in module pyscf.grad.uks) (in module pyscf.pbc.dft.gks) (in module pyscf.pbc.dft.kgks) (in module pyscf.pbc.dft.krks) (in module pyscf.pbc.dft.krks_ksymm) (in module pyscf.pbc.dft.krkspu) (in module pyscf.pbc.dft.krkspu_ksymm) (in module pyscf.pbc.dft.kroks) (in module pyscf.pbc.dft.kuks) (in module pyscf.pbc.dft.kuks_ksymm) (in module pyscf.pbc.dft.kukspu) (in module pyscf.pbc.dft.kukspu_ksymm) (in module pyscf.pbc.dft.rks) (in module pyscf.pbc.dft.roks) (in module pyscf.pbc.dft.uks) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.grad.krks) (in module pyscf.pbc.grad.kuhf) (in module pyscf.pbc.grad.kuks) (in module pyscf.pbc.grad.rhf) (in module pyscf.pbc.grad.uhf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.df.grad.rhf.Gradients method) (pyscf.df.grad.rks.Gradients method) (pyscf.df.grad.uhf.Gradients method) (pyscf.df.grad.uks.Gradients method) (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.gks.GKS method) (pyscf.dft.gks_symm.GKS method) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.rkspu.RKSpU method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.dft.ukspu.UKSpU method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.rhf.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.rks.Gradients method) (pyscf.grad.rkspu.Gradients method) (pyscf.grad.rohf.Gradients method) (pyscf.grad.roks.Gradients method) (pyscf.grad.uhf.Gradients method) (pyscf.grad.uks.Gradients method) (pyscf.grad.ukspu.Gradients method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.krkspu.KRKSpU method) (pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.dft.kukspu.KUKSpU method) (pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.krks.Gradients method) (pyscf.pbc.grad.krkspu.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.pbc.grad.kuks.Gradients method) (pyscf.pbc.grad.kukspu.Gradients method) (pyscf.pbc.grad.rhf.Gradients method) (pyscf.pbc.grad.uhf.Gradients method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.SCF method) get_veff_1body() (in module pyscf.mcpdft.pdft_veff) (pyscf.mcpdft.otfnal.otfnal method) get_veff_2body() (in module pyscf.mcpdft.pdft_veff) (pyscf.mcpdft.otfnal.otfnal method) get_veff_2body_kl() (in module pyscf.mcpdft.pdft_veff) (pyscf.mcpdft.otfnal.otfnal method) get_veff_ip1() (in module pyscf.pbc.dft.multigrid.multigrid_pair) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) get_virtual() (pyscf.agf2.aux_space.AuxiliarySpace method) get_vlocG() (in module pyscf.pbc.gto.pseudo.pp) get_vmat() (in module pyscf.eph.eph_fd) (in module pyscf.pbc.eph.eph_fd) get_vnlc_resp() (in module pyscf.hessian.rks) get_volume_element() (pyscf.tools.cubegen.Cube method) get_vpploc_part1_ip1() (in module pyscf.pbc.dft.multigrid.pp) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) get_vsap() (in module pyscf.dft.rks) (in module pyscf.dft.uks) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) get_vvvv_antisym_df() (in module pyscf.adc.dfadc) get_vVvV_df() (in module pyscf.adc.dfadc) get_vvvv_df() (in module pyscf.adc.dfadc) (in module pyscf.pbc.adc.dfadc) get_vxc() (in module pyscf.grad.rks) (in module pyscf.grad.uks) (in module pyscf.pbc.grad.krks) (in module pyscf.pbc.grad.krks_stress) (in module pyscf.pbc.grad.kuks) (in module pyscf.pbc.grad.kuks_stress) (in module pyscf.pbc.grad.rks_stress) (in module pyscf.pbc.grad.uks_stress) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) get_vxc_full_response() (in module pyscf.grad.rks) (in module pyscf.grad.uks) get_wfn_response() (pyscf.df.grad.lpdft.Gradients method) (pyscf.df.grad.mcpdft.Gradients method) (pyscf.grad.lagrange.Gradients method) (pyscf.grad.lpdft.Gradients method) (pyscf.grad.mcpdft.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) (pyscf.nac.mspdft.NonAdiabaticCouplings method) (pyscf.nac.sacasscf.NonAdiabaticCouplings method) get_wfnsym() (in module pyscf.scf.hf_symm) (in module pyscf.scf.uhf_symm) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) get_WmnI_diag() (in module pyscf.gw.gw_cd) (in module pyscf.pbc.gw.krgw_cd) get_Wvvvv() (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf) get_xmat() (pyscf.pbc.x2c.sfx2c1e.SpinFreeX2CHelper method) (pyscf.x2c.sfx2c1e.SpinFreeX2CHelper method) (pyscf.x2c.x2c.SpinOrbitalX2CHelper method) (pyscf.x2c.x2c.X2CHelperBase method) get_xmol() (pyscf.x2c.x2c.X2CHelperBase method) get_zeta() (pyscf.mcpdft.otfnal.ftransfnal method) (pyscf.mcpdft.otfnal.transfnal method) get_zetas() (pyscf.qmmm.mm_mole.Mole method) GetCovalentRadius() (in module pyscf.mcscf.PiOS) getints() (in module pyscf.gto.moleintor) getints2c() (in module pyscf.gto.moleintor) getints3c() (in module pyscf.gto.moleintor) getints4c() (in module pyscf.gto.moleintor) getints_by_shell() (in module pyscf.gto.moleintor) GetNumPiElec() (in module pyscf.mcscf.PiOS) GetPzOrientation() (in module pyscf.mcscf.PiOS) gfock_dferi() (in module pyscf.df.grad.casdm2_util) gfock_sym() (in module pyscf.grad.mcpdft) GHF (class in pyscf.pbc.scf.ghf) (class in pyscf.scf.ghf) (in module pyscf.scf.ghf_symm) GHF() (in module pyscf.scf) ghf_stability() (in module pyscf.scf.stability) git_info() (in module pyscf.lib.misc) GKS (class in pyscf.dft.gks) (class in pyscf.dft.gks_symm) (class in pyscf.pbc.dft.gks) GKS() (in module pyscf.dft) (in module pyscf.scf) GMP2 (class in pyscf.mp.gmp2) (class in pyscf.pbc.mp.mp2) GMP2() (in module pyscf.mp) (in module pyscf.pbc.mp) GPU4PySCF module Grad (in module pyscf.df.grad.casscf) (in module pyscf.df.grad.rhf) (in module pyscf.df.grad.rks) (in module pyscf.df.grad.rohf) (in module pyscf.df.grad.roks) (in module pyscf.df.grad.uhf) (in module pyscf.df.grad.uks) (in module pyscf.grad.casci) (in module pyscf.grad.casscf) (in module pyscf.grad.ccsd) (in module pyscf.grad.cisd) (in module pyscf.grad.dhf) (in module pyscf.grad.mp2) (in module pyscf.grad.rhf) (in module pyscf.grad.rks) (in module pyscf.grad.rohf) (in module pyscf.grad.roks) (in module pyscf.grad.tdrhf) (in module pyscf.grad.tdrks) (in module pyscf.grad.tduhf) (in module pyscf.grad.tduks) (in module pyscf.grad.uccsd) (in module pyscf.grad.ucisd) (in module pyscf.grad.uhf) (in module pyscf.grad.uks) (in module pyscf.grad.ump2) grad() (pyscf.grad.rhf.GradientsBase method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) grad_elec() (in module pyscf.df.grad.casscf) (in module pyscf.grad.casci) (in module pyscf.grad.casscf) (in module pyscf.grad.ccsd) (in module pyscf.grad.ccsd_t) (in module pyscf.grad.ccsd_t_slow) (in module pyscf.grad.cisd) (in module pyscf.grad.dhf) (in module pyscf.grad.mp2) (in module pyscf.grad.rhf) (in module pyscf.grad.tdrhf) (in module pyscf.grad.tdrks) (in module pyscf.grad.tduhf) (in module pyscf.grad.tduks) (in module pyscf.grad.uccsd) (in module pyscf.grad.uccsd_t) (in module pyscf.grad.ucisd) (in module pyscf.grad.uhf) (in module pyscf.grad.ump2) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.grad.kuhf) (in module pyscf.pbc.grad.rhf) (in module pyscf.pbc.grad.uhf) (pyscf.df.grad.casscf.Gradients method) (pyscf.grad.casci.Gradients method) (pyscf.grad.casscf.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.ccsd_t.Gradients method) (pyscf.grad.ccsd_t_slow.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.mp2.Gradients method) (pyscf.grad.rhf.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.rohf.Gradients method) (pyscf.grad.roks.Gradients method) (pyscf.grad.tdrhf.Gradients method) (pyscf.grad.tdrks.Gradients method) (pyscf.grad.tduhf.Gradients method) (pyscf.grad.tduks.Gradients method) (pyscf.grad.uccsd.Gradients method) (pyscf.grad.uccsd_t.Gradients method) (pyscf.grad.ucisd.Gradients method) (pyscf.grad.uhf.Gradients method) (pyscf.grad.ump2.Gradients method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.pbc.grad.rhf.Gradients method) (pyscf.pbc.grad.uhf.Gradients method) (pyscf.solvent.grad.ddcosmo_tdscf_grad.WithSolventGrad method) grad_elec_active() (in module pyscf.nac.sacasscf) grad_elec_auxresponse_dferi() (in module pyscf.df.grad.casdm2_util) grad_elec_core() (in module pyscf.nac.sacasscf) grad_elec_dferi() (in module pyscf.df.grad.casdm2_util) grad_ewald() (pyscf.qmmm.pbc.itrf.QMMMGrad method) grad_hcore_mm() (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.pbc.itrf.QMMMGrad method) grad_nuc() (in module pyscf.grad.rhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.grad.rhf) (in module pyscf.solvent.grad.pcm) (pyscf.grad.casci.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.mp2.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.tdrhf.Gradients method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.grad.rhf.GradientsBase method) (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.pbc.itrf.QMMMGrad method) grad_nuc_mm() (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.pbc.itrf.QMMMGrad method) grad_qv() (in module pyscf.solvent.grad.pcm) grad_solver() (in module pyscf.solvent.grad.pcm) (in module pyscf.solvent.grad.smd) grad_switch_h() (in module pyscf.solvent.grad.pcm) grad_update_dep (pyscf.mcscf.mc1step.CASSCF property) gradgrad_switch_h() (in module pyscf.solvent.hessian.pcm) Gradients (class in pyscf.df.grad.casscf) (class in pyscf.df.grad.lpdft) (class in pyscf.df.grad.mcpdft) (class in pyscf.df.grad.mspdft) (class in pyscf.df.grad.rhf) (class in pyscf.df.grad.rks) (class in pyscf.df.grad.rohf) (class in pyscf.df.grad.roks) (class in pyscf.df.grad.sacasscf) (class in pyscf.df.grad.uhf) (class in pyscf.df.grad.uks) (class in pyscf.grad.casci) (class in pyscf.grad.casscf) (class in pyscf.grad.ccsd) (class in pyscf.grad.ccsd_t) (class in pyscf.grad.ccsd_t_slow) (class in pyscf.grad.cisd) (class in pyscf.grad.dhf) (class in pyscf.grad.lagrange) (class in pyscf.grad.lpdft) (class in pyscf.grad.mcpdft) (class in pyscf.grad.mp2) (class in pyscf.grad.mspdft) (class in pyscf.grad.rhf) (class in pyscf.grad.rks) (class in pyscf.grad.rkspu) (class in pyscf.grad.rohf) (class in pyscf.grad.roks) (class in pyscf.grad.sacasscf) (class in pyscf.grad.tdrhf) (class in pyscf.grad.tdrks) (class in pyscf.grad.tduhf) (class in pyscf.grad.tduks) (class in pyscf.grad.uccsd) (class in pyscf.grad.uccsd_t) (class in pyscf.grad.ucisd) (class in pyscf.grad.uhf) (class in pyscf.grad.uks) (class in pyscf.grad.ukspu) (class in pyscf.grad.ump2) (class in pyscf.pbc.grad.krhf) (class in pyscf.pbc.grad.krks) (class in pyscf.pbc.grad.krkspu) (class in pyscf.pbc.grad.kuhf) (class in pyscf.pbc.grad.kuks) (class in pyscf.pbc.grad.kukspu) (class in pyscf.pbc.grad.rhf) (class in pyscf.pbc.grad.rks) (class in pyscf.pbc.grad.uhf) (class in pyscf.pbc.grad.uks) (class in pyscf.tools.finite_diff) (pyscf.mp.dfgmp2.DFGMP2 attribute) (pyscf.mp.dfmp2.DFRMP2 attribute) (pyscf.mp.dfump2.DFUMP2 attribute) Gradients() (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.rkspu.RKSpU method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.dft.ukspu.UKSpU method) (pyscf.mcscf.addons.StateAverageMCSCF method) (pyscf.mcscf.addons.StateAverageMCSCFSolver method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.krkspu.KRKSpU method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.kukspu.KUKSpU method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.qmmm.itrf.QMMMSCF method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.TDA method) (pyscf.tdscf.rks.TDDFT method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.tdscf.uks.TDA method) (pyscf.tdscf.uks.TDDFT method) GradientsBase (class in pyscf.grad.dhf) (class in pyscf.grad.rhf) (class in pyscf.pbc.grad.krhf) (class in pyscf.pbc.grad.rhf) GradientsMixin (in module pyscf.grad.rhf) GradScanner (class in pyscf.lib.misc) (class in pyscf.tools.finite_diff) gramSchmidtCurrentVec() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) GreensFunction (class in pyscf.agf2.aux_space) grid_response (pyscf.grad.rks.Gradients attribute) (pyscf.grad.uks.Gradients attribute) Grids (class in pyscf.dft.gen_grid) (class in pyscf.solvent.ddcosmo) grids (pyscf.pbc.df.fft.FFTDF property) (pyscf.pbc.grad.rks.Gradients attribute) (pyscf.pbc.grad.uks.Gradients attribute) grids_noresponse_cc() (in module pyscf.grad.rks) grids_response_cc() (in module pyscf.grad.rks) group_by_conj_pairs() (in module pyscf.pbc.lib.kpts_helper) group_index (pyscf.pbc.symm.group.PointGroup property) group_name() (pyscf.pbc.symm.group.PointGroup method) GroupElement (class in pyscf.pbc.symm.group) gs (pyscf.pbc.df.df.GDF property) (pyscf.pbc.gto.cell.Cell property) gs_to_cutoff() (in module pyscf.pbc.tools.pbc) gto_norm() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) guess_cas() (in module pyscf.mcscf.dmet_cas) guess_e1bufsize() (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) guess_e2bufsize() (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) guess_orbspin() (in module pyscf.scf.ghf) guess_shell_ranges() (in module pyscf.ao2mo.outcore) guess_wfnsym() (in module pyscf.fci.addons) (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.selected_ci_symm.SelectedCI method) guessInitial() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) Gv (pyscf.pbc.gto.cell.Cell property) GW (class in pyscf.gw.gw_slow) (class in pyscf.pbc.gw.kgw_slow_supercell) GW() (in module pyscf.gw) GWAC (class in pyscf.gw.gw_ac) GWCD (class in pyscf.gw.gw_cd) GWExact (class in pyscf.gw.gw_exact)

H

h (pyscf.pbc.gto.cell.Cell property) h1e_for_cas() (in module pyscf.mcscf.casci) (in module pyscf.mcscf.ucasci) (pyscf.mcscf.casci.CASBase method) (pyscf.mrpt.nevpt2.NEVPT method) H5FileWrap (class in pyscf.lib.misc) h5filewrite_options (class in pyscf.lib.misc) H5TmpFile (class in pyscf.lib.misc) half_e1() (in module pyscf.ao2mo.incore) (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) harmonic_analysis() (in module pyscf.hessian.thermo) has_ecp() (pyscf.gto.mole.MoleBase method) has_ecp_soc() (pyscf.gto.mole.MoleBase method) has_frozen_orbitals() (in module pyscf.grad.mp2) has_icenter() (pyscf.symm.geom.SymmSys method) has_improper_rotation() (pyscf.symm.geom.SymmSys method) has_ints (pyscf.mp.dfmp2_native.DFRMP2 property) has_kpts() (pyscf.pbc.df.df.GDF method) has_long_range() (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) has_mirror() (pyscf.symm.geom.SymmSys method) has_rotation() (pyscf.symm.geom.SymmSys method) hash_table (pyscf.pbc.symm.group.FiniteGroup property) hcore_deriv_generator() (pyscf.x2c.sfx2c1e.SpinFreeX2CHelper method) hcore_generator() (in module pyscf.grad.rhf) (in module pyscf.pbc.grad.krhf) (pyscf.grad.casci.Gradients method) (pyscf.grad.dhf.GradientsBase method) (pyscf.grad.rhf.GradientsBase method) (pyscf.hessian.rhf.HessianBase method) (pyscf.pbc.grad.krhf.GradientsBase method) hcore_grad_generator() (in module pyscf.x2c.sfx2c1e_grad) hcore_hess_generator() (in module pyscf.x2c.sfx2c1e_hess) header() (in module pyscf.tools.molden) hermi_sum() (in module pyscf.lib.numpy_helper) hermi_triu() (in module pyscf.lib.numpy_helper) hess() (pyscf.hessian.rhf.HessianBase method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) hess_elec() (in module pyscf.hessian.rhf) (in module pyscf.hessian.uhf) (pyscf.hessian.rhf.Hessian method) (pyscf.hessian.rhf.HessianBase method) (pyscf.hessian.rks.Hessian method) (pyscf.hessian.uhf.Hessian method) (pyscf.hessian.uks.Hessian method)

hess_nuc() (in module pyscf.hessian.rhf) (pyscf.hessian.rhf.HessianBase method) hess_swtich_function() (in module pyscf.solvent.hessian.smd_experiment) Hessian (class in pyscf.df.hessian.rhf) (class in pyscf.df.hessian.rks) (class in pyscf.df.hessian.uhf) (class in pyscf.df.hessian.uks) (class in pyscf.hessian.rhf) (class in pyscf.hessian.rks) (class in pyscf.hessian.uhf) (class in pyscf.hessian.uks) (class in pyscf.tools.finite_diff) Hessian() (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) HessianBase (class in pyscf.hessian.rhf) HF() (in module pyscf.pbc.scf) (in module pyscf.scf) HF1e (class in pyscf.scf.dhf) (class in pyscf.scf.ghf) (class in pyscf.scf.ghf_symm) (class in pyscf.scf.hf_symm) (class in pyscf.scf.rohf) (class in pyscf.scf.uhf) (class in pyscf.scf.uhf_symm) hMult() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) householder() (in module pyscf.symm.geom) hybrid_coeff (pyscf.dft.libxc.XCFunctionalCache property) hybrid_coeff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.LibXCMixin method)

I

iao() (in module pyscf.lo.iao) ibo() (in module pyscf.lo.ibo) ibo_loc() (in module pyscf.lo.ibo) iden_coeffs() (in module pyscf.ao2mo.incore) (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) ifft() (in module pyscf.pbc.tools.pbc) ifftk() (in module pyscf.pbc.tools.pbc) IMDS (class in pyscf.gw.gw_slow) (class in pyscf.pbc.gw.kgw_slow_supercell) imds (pyscf.pbc.cc.kccsd_rhf.RCCSD property) incore_anyway (pyscf.gto.mole.MoleBase attribute) incore_complete (pyscf.adc.radc.RADC attribute) (pyscf.adc.uadc.UADC attribute) (pyscf.agf2.ragf2.RAGF2 attribute) (pyscf.cc.ccsd.CCSDBase attribute) index_frozen_active() (in module pyscf.grad.ccsd_slow) index_to_coords() (in module pyscf.pbc.lib.ktensor) index_to_ktuple() (pyscf.pbc.lib.kpts.KPoints method) index_tril_to_pair() (in module pyscf.lib.misc) inertia_moment() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) info() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) init_amps() (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfmp2_slow.DFMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.dfump2_slow.DFUMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) init_direct_scf() (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.SCF method) init_gf() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) init_guess (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.scf.hf.SCF attribute) init_guess() (pyscf.tdscf.rhf.TDA method) init_guess_breaksym (pyscf.pbc.scf.kuhf.KUHF attribute) (pyscf.pbc.scf.uhf.UHF attribute) (pyscf.scf.uhf.UHF attribute) init_guess_by_1e() (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (in module pyscf.x2c.x2c) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) init_guess_by_atom() (in module pyscf.pbc.scf.khf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (in module pyscf.x2c.x2c) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.SCF method) init_guess_by_chkfile() (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.pbc.scf.uhf) (in module pyscf.scf.dhf) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (in module pyscf.x2c.x2c) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.SCF method) init_guess_by_huckel() (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) init_guess_by_minao() (in module pyscf.pbc.scf.khf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (in module pyscf.x2c.x2c) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.SCF method)

init_guess_by_mod_huckel() (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) init_guess_by_sap() (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) init_guess_by_vsap() (in module pyscf.dft.rks) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) initguess_triplet() (in module pyscf.fci.addons) initial_guess() (pyscf.gw.gw_slow.AbstractIMDS method) (pyscf.gw.gw_slow.IMDS method) (pyscf.pbc.gw.kgw_slow_supercell.IMDS method) initialize_grids() (pyscf.dft.rks.KohnShamDFT method) (pyscf.dft.uks.UKS method) (pyscf.pbc.dft.rks.KohnShamDFT method) inplace_transpose_scale() (in module pyscf.lib.numpy_helper) int3c1e_nuc_grad() (in module pyscf.pbc.df.incore) Int3cBuilder (class in pyscf.pbc.df.incore) inter_distance() (in module pyscf.gto.mole) internal_rotation (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) intersection() (in module pyscf.pbc.lib.kpts_helper) intor() (pyscf.gto.mole.MoleBase method) intor_asymmetric() (pyscf.gto.mole.MoleBase method) intor_by_shell() (pyscf.gto.mole.MoleBase method) intor_cross() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) intor_j2c() (in module pyscf.pbc.df.rsdf_helper) intor_symmetric() (pyscf.gto.mole.MoleBase method) ints3c_cholesky() (in module pyscf.mp.dfmp2_native) inv() (pyscf.pbc.symm.group.GroupElement method) (pyscf.pbc.symm.group.PGElement method) (pyscf.pbc.symm.space_group.SPGElement method) inv_base_repr_int() (in module pyscf.lib.numpy_helper) invalid_method() (in module pyscf.lib.misc) inverse_table (pyscf.pbc.lib.kpts.KPoints property) (pyscf.pbc.symm.group.FiniteGroup property) ip_adc() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.pbc.adc.kadc_rhf.RADC method) ip_amplitudes_to_vector() (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) ip_cvs_adc() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) ip_vector_desc (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP property) ip_vector_to_amplitudes() (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) ipagf2() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) ipccsd() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) ipccsd_diag() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) ipccsd_matvec() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) ipccsd_star (pyscf.cc.eom_uccsd.EOMIP attribute) ipccsd_star() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) ipccsd_star_contract() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) ipgfccsd() (pyscf.cc.momgfccsd.MomGFCCSD method) irrep_id2name() (in module pyscf.symm.addons) irrep_name() (in module pyscf.symm.addons) irrep_name2id() (in module pyscf.symm.addons) is_au() (in module pyscf.gto.mole) is_eye (pyscf.pbc.symm.space_group.SPGElement property) is_eye() (in module pyscf.pbc.symm.symmetry) is_gamma_point() (in module pyscf.pbc.lib.kpts_helper) is_gga() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) is_ghost_atom() (in module pyscf.data.elements) is_hybrid_xc() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) is_identical_geometry() (in module pyscf.symm.geom) is_inversion (pyscf.pbc.symm.space_group.SPGElement property) is_inversion() (in module pyscf.pbc.symm.symmetry) is_lda() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) is_meta_gga() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) is_nlc (pyscf.dft.libxc.XCFunctionalCache property) is_nlc() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) is_prec() (pyscf.grad.mspdft.MSPDFTLagPrec method) is_same_mol() (in module pyscf.gto.mole) is_zero() (in module pyscf.pbc.lib.kpts_helper) isin_1d() (in module pyscf.lib.numpy_helper) isinteger() (in module pyscf.lib.misc) isintsequence() (in module pyscf.lib.misc) issequence() (in module pyscf.lib.misc) issubset() (pyscf.pbc.symm.group.FiniteGroup method) istype() (pyscf.scf.hf.SCF method) iter_12() (in module pyscf.pbc.cc.eom_kccsd_rhf_ea) (in module pyscf.pbc.cc.eom_kccsd_rhf_ip) iterative_damping (pyscf.cc.ccsd.CCSDBase attribute)

J

jk_build() (in module pyscf.scf.jk) jk_method() (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) join() (pyscf.lib.misc.ProcessWithReturnValue method) (pyscf.lib.misc.ThreadWithReturnValue method) (pyscf.lib.misc.ThreadWithTraceBack method)

join_indices() (in module pyscf.pbc.cc.eom_kccsd_rhf) jT_op() (pyscf.mcpdft.otfnal.ftransfnal method) (pyscf.mcpdft.otfnal.transfnal method)

K

k2gamma() (in module pyscf.pbc.tools.k2gamma) KCCSD (in module pyscf.pbc.cc.kccsd) KCCSD() (in module pyscf.pbc.cc) (in module pyscf.pbc.mpicc) KCIS (class in pyscf.pbc.ci.kcis_rhf) KCIS() (in module pyscf.pbc.ci) kconserv_mat() (in module pyscf.pbc.cc.kintermediates_uhf) kconserve_pmatrix() (in module pyscf.pbc.cc.kccsd_rhf) ke_ratio (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) kernel() built-in function kernel() (in module pyscf.adc.radc) (in module pyscf.adc.uadc) (in module pyscf.agf2.ragf2) (in module pyscf.ao2mo) (in module pyscf.cc.ccsd) (in module pyscf.cc.ccsd_lambda) (in module pyscf.cc.ccsd_t) (in module pyscf.cc.ccsd_t_lambda) (in module pyscf.cc.ccsd_t_lambda_slow) (in module pyscf.cc.ccsd_t_slow) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.gccsd_lambda) (in module pyscf.cc.gccsd_t) (in module pyscf.cc.gccsd_t_lambda) (in module pyscf.cc.gccsd_t_slow) (in module pyscf.cc.momgfccsd) (in module pyscf.cc.qcisd) (in module pyscf.cc.qcisd_slow) (in module pyscf.cc.qcisd_t) (in module pyscf.cc.qcisd_t_slow) (in module pyscf.cc.rccsd_lambda) (in module pyscf.cc.uccsd_lambda) (in module pyscf.cc.uccsd_t) (in module pyscf.cc.uccsd_t_lambda) (in module pyscf.cc.uccsd_t_slow) (in module pyscf.ci.cisd) (in module pyscf.eph.eph_fd) (in module pyscf.eph.rhf) (in module pyscf.fci.direct_ep) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_symm) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.fci.selected_ci_spin0) (in module pyscf.fci.selected_ci_spin0_symm) (in module pyscf.fci.selected_ci_symm) (in module pyscf.grad.ccsd_slow) (in module pyscf.gw.gw_ac) (in module pyscf.gw.gw_cd) (in module pyscf.gw.gw_exact) (in module pyscf.gw.gw_slow) (in module pyscf.gw.rpa) (in module pyscf.gw.ugw_ac) (in module pyscf.lo.boys) (in module pyscf.mcpdft.lpdft) (in module pyscf.mcpdft.mcpdft) (in module pyscf.mcpdft.pdft_feff) (in module pyscf.mcpdft.pdft_veff) (in module pyscf.mcscf.avas) (in module pyscf.mcscf.casci) (in module pyscf.mcscf.dmet_cas) (in module pyscf.mcscf.mc1step) (in module pyscf.mcscf.mc2step) (in module pyscf.mcscf.newton_casscf) (in module pyscf.mcscf.ucasci) (in module pyscf.mcscf.umc1step) (in module pyscf.mcscf.umc2step) (in module pyscf.md.integrators) (in module pyscf.mp.dfgmp2) (in module pyscf.mp.dfmp2) (in module pyscf.mp.dfmp2_slow) (in module pyscf.mp.dfump2) (in module pyscf.mp.dfump2_slow) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.mrpt.nevpt2) (in module pyscf.pbc.adc.kadc_rhf) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.kccsd_t) (in module pyscf.pbc.cc.kccsd_t_rhf) (in module pyscf.pbc.cc.kccsd_t_rhf_slow) (in module pyscf.pbc.ci.kcis_rhf) (in module pyscf.pbc.eph.eph_fd) (in module pyscf.pbc.grad.krks_stress) (in module pyscf.pbc.grad.kuks_stress) (in module pyscf.pbc.grad.rks_stress) (in module pyscf.pbc.grad.uks_stress) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.krgw_cd) (in module pyscf.pbc.gw.kugw_ac) (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kmp2_ksymm) (in module pyscf.pbc.mp.kmp2_stagger) (in module pyscf.pbc.mp.kump2) (in module pyscf.pbc.scf.cphf) (in module pyscf.scf.cphf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.ucphf) (in module pyscf.solvent.grad.ddcosmo_grad) (in module pyscf.soscf.newton_ah) (in module pyscf.tools.finite_diff) (pyscf.adc.radc.RADC method) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc.UADC method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_rccsd.EOMEETriplet method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEE method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.cc.qcisd.QCISD method) (pyscf.cc.qcisd_slow.QCISD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.df.df.DF method) (pyscf.df.grad.casscf.Gradients method) (pyscf.df.grad.lpdft.Gradients method) (pyscf.df.grad.mcpdft.Gradients method) (pyscf.df.grad.sacasscf.Gradients method) (pyscf.dft.gen_grid.Grids method) (pyscf.eph.rhf.EPH method) (pyscf.eph.rks.EPH method) (pyscf.eph.uhf.EPH method) (pyscf.eph.uks.EPH method) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.fci.selected_ci_symm.SelectedCI method) (pyscf.grad.casci.Gradients method) (pyscf.grad.casscf.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.lagrange.Gradients method) (pyscf.grad.lpdft.Gradients method) (pyscf.grad.mcpdft.Gradients method) (pyscf.grad.mp2.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.sacasscf.Gradients method) (pyscf.grad.tdrhf.Gradients method) (pyscf.gto.mole.MoleBase method) (pyscf.gw.gw_ac.GWAC method) (pyscf.gw.gw_cd.GWCD method) (pyscf.gw.gw_exact.GWExact method) (pyscf.gw.gw_slow.GW method) (pyscf.gw.rpa.RPA method) (pyscf.gw.ugw_ac.UGWAC method) (pyscf.gw.urpa.URPA method) (pyscf.hessian.rhf.HessianBase method) (pyscf.lib.misc.StreamObject method) (pyscf.lo.boys.OrbitalLocalizer method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) (pyscf.mcscf.addons.StateSpecificFCISolver method) (pyscf.mcscf.apc.APC method) (pyscf.mcscf.apc.Chooser method) (pyscf.mcscf.avas.AVAS method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.casci_symm.SymAdaptedCASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.mcscf.newton_casscf.CASSCF method) (pyscf.mcscf.newton_casscf_symm.CASSCF method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.nac.mspdft.NonAdiabaticCouplings method) (pyscf.nac.sacasscf.NonAdiabaticCouplings method) (pyscf.pbc.adc.kadc_rhf.RADC method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.pbc.gto.cell.Cell method) (pyscf.pbc.gw.krgw_ac.KRGWAC method) (pyscf.pbc.gw.krgw_cd.KRGWCD method) (pyscf.pbc.gw.kugw_ac.KUGWAC method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kmp2_ksymm.KsymAdaptedKMP2 method) (pyscf.pbc.mp.kmp2_stagger.KMP2_stagger method) (pyscf.pbc.mp.kump2.KUMP2 method) (pyscf.pbc.tdscf.krhf.TDA method) (pyscf.pbc.tdscf.krhf.TDHF method) (pyscf.pbc.tdscf.krks.TDA method) (pyscf.pbc.tdscf.krks.TDDFT method) (pyscf.pbc.tdscf.kuhf.TDA method) (pyscf.pbc.tdscf.kuhf.TDHF method) (pyscf.pbc.tdscf.kuks.TDA method) (pyscf.pbc.tdscf.kuks.TDDFT method) (pyscf.pbc.tdscf.rhf.TDA method) (pyscf.pbc.tdscf.rhf.TDHF method) (pyscf.pbc.tdscf.rks.CasidaTDDFT method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.pbc.tdscf.uks.CasidaTDDFT method) (pyscf.scf.hf.SCF method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.grad.ddcosmo_tdscf_grad.WithSolventGrad method) (pyscf.solvent.grad.pcm.WithSolventGrad method) (pyscf.solvent.hessian.pcm.WithSolventHess method) (pyscf.solvent.pcm.PCM method) (pyscf.tdscf.dhf.TDA method) (pyscf.tdscf.dhf.TDHF method) (pyscf.tdscf.ghf.TDA method) (pyscf.tdscf.ghf.TDHF method) (pyscf.tdscf.gks.CasidaTDDFT method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.CasidaTDDFT method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.tdscf.uks.CasidaTDDFT method) (pyscf.tools.finite_diff.Gradients method) (pyscf.tools.finite_diff.Hessian method) (pyscf.x2c.tdscf.TDA method) (pyscf.x2c.tdscf.TDHF method)

kernel_dhf() (in module pyscf.fci.fci_dhf_slow) kernel_ee() (in module pyscf.pbc.cc.eom_kccsd_ghf) kernel_fixed_space() (in module pyscf.fci.selected_ci) (pyscf.fci.selected_ci.SelectedCI method) kernel_float_space() (in module pyscf.fci.selected_ci) kernel_gs() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.pbc.adc.kadc_rhf.RADC method) kernel_ms0() (in module pyscf.fci.direct_spin0) kernel_ms1() (in module pyscf.fci.direct_spin1) kernel_with_t2() (in module pyscf.pbc.mp.kmp2_ksymm) kf_interval (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) kf_trust_region (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) KGCCSD (in module pyscf.pbc.cc.kccsd) KGCCSD() (in module pyscf.pbc.cc) KGHF (class in pyscf.pbc.scf.kghf) (in module pyscf.pbc.scf.kghf_ksymm) KGHF() (in module pyscf.pbc.scf) KGKS (class in pyscf.pbc.dft.kgks) KGW() (in module pyscf.pbc.gw) Kgwh() (in module pyscf.scf.hf) KHF() (in module pyscf.pbc.scf) kk_adapted_iter() (in module pyscf.pbc.lib.kpts_helper) KKS() (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) kmesh (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS property) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS property) (pyscf.pbc.scf.khf.KSCF property) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF property) KMP2 (class in pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kmp2_ksymm) KMP2() (in module pyscf.pbc.mp) KMP2_stagger (class in pyscf.pbc.mp.kmp2_stagger) KNumInt (class in pyscf.pbc.dft.numint) KNumInt2C (class in pyscf.pbc.dft.numint2c) KohnShamDFT (class in pyscf.dft.dks) (class in pyscf.dft.rks) (class in pyscf.pbc.dft.rks) KPoints (class in pyscf.pbc.lib.kpts) KPointSymmetryError kpt (pyscf.pbc.scf.hf.SCF property) kpts (pyscf.pbc.df.aft.AFTDF property) (pyscf.pbc.df.df.GDF property) (pyscf.pbc.df.fft.FFTDF property) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS property) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS property) (pyscf.pbc.grad.krhf.GradientsBase property) (pyscf.pbc.scf.hf.SCF property) (pyscf.pbc.scf.khf.KSCF property) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF property) kpts_to_kmesh() (in module pyscf.pbc.tools.k2gamma) KptsHelper (class in pyscf.pbc.lib.kpts_helper) KQuartets (class in pyscf.pbc.lib.kpts) KRADC() (in module pyscf.pbc.adc) KRCCSD (in module pyscf.pbc.cc.kccsd_rhf) KRCCSD() (in module pyscf.pbc.cc) (in module pyscf.pbc.mpicc) KRGW() (in module pyscf.pbc.gw) KRGWAC (class in pyscf.pbc.gw.krgw_ac) KRGWCD (class in pyscf.pbc.gw.krgw_cd) KRHF (class in pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.khf_ksymm) KRHF() (in module pyscf.pbc.scf) KRKS (class in pyscf.pbc.dft.krks) (in module pyscf.pbc.dft.krks_ksymm) KRKS() (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) KRKSpU (class in pyscf.pbc.dft.krkspu) (in module pyscf.pbc.dft.krkspu_ksymm) KRKSpU() (in module pyscf.pbc.dft) KRMP2 (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kmp2_ksymm) KRMP2() (in module pyscf.pbc.mp) KROHF (class in pyscf.pbc.scf.krohf) KROKS (class in pyscf.pbc.dft.kroks) KROKS() (in module pyscf.pbc.scf) krylov() (in module pyscf.lib.linalg_helper) KS() (in module pyscf.dft) (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) (in module pyscf.scf) KSCF (class in pyscf.pbc.scf.khf) KsymAdaptedKGHF (class in pyscf.pbc.scf.kghf_ksymm) KsymAdaptedKMP2 (class in pyscf.pbc.mp.kmp2_ksymm) KsymAdaptedKRHF (class in pyscf.pbc.scf.khf_ksymm) KsymAdaptedKRKS (class in pyscf.pbc.dft.krks_ksymm) KsymAdaptedKRKSpU (class in pyscf.pbc.dft.krkspu_ksymm) KsymAdaptedKSCF (class in pyscf.pbc.scf.khf_ksymm) KsymAdaptedKUHF (class in pyscf.pbc.scf.kuhf_ksymm) KsymAdaptedKUKS (class in pyscf.pbc.dft.kuks_ksymm) KsymAdaptedKUKSpU (class in pyscf.pbc.dft.kukspu_ksymm) KsymAdaptedRCCSD (class in pyscf.pbc.cc.kccsd_rhf_ksymm) ksymm_scf_common_init() (in module pyscf.pbc.scf.khf_ksymm) KsymmArray (class in pyscf.pbc.lib.ktensor) KTD() (in module pyscf.pbc.tdscf) KTDA (in module pyscf.pbc.tdscf.krhf) (in module pyscf.pbc.tdscf.krks) (in module pyscf.pbc.tdscf.kuhf) (in module pyscf.pbc.tdscf.kuks) KTDA() (in module pyscf.pbc.tdscf) KTDBase (class in pyscf.pbc.tdscf.krhf) KTDDFT (in module pyscf.pbc.tdscf.krks) (in module pyscf.pbc.tdscf.kuks) KTDDFT() (in module pyscf.pbc.tdscf) KTDHF (in module pyscf.pbc.tdscf.krhf) (in module pyscf.pbc.tdscf.kuhf) KTDHF() (in module pyscf.pbc.tdscf) ktuple_to_index() (pyscf.pbc.lib.kpts.KPoints method) KUCCSD (class in pyscf.pbc.cc.kccsd_uhf) KUCCSD() (in module pyscf.pbc.cc) KUGW() (in module pyscf.pbc.gw) KUGWAC (class in pyscf.pbc.gw.kugw_ac) KUHF (class in pyscf.pbc.scf.kuhf) (in module pyscf.pbc.scf.kuhf_ksymm) KUHF() (in module pyscf.pbc.scf) KUKS (class in pyscf.pbc.dft.kuks) (in module pyscf.pbc.dft.kuks_ksymm) KUKS() (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) KUKSpU (class in pyscf.pbc.dft.kukspu) (in module pyscf.pbc.dft.kukspu_ksymm) KUKSpU() (in module pyscf.pbc.dft) KUMP2 (class in pyscf.pbc.mp.kump2)

L

l_matvec (pyscf.cc.eom_uccsd.EOMEA attribute) (pyscf.cc.eom_uccsd.EOMIP attribute) l_matvec() (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) label_orb_symm() (in module pyscf.symm.addons) label_symmetry_() (in module pyscf.mcscf.casci_symm) LagPrec (class in pyscf.grad.lagrange) large_ci (pyscf.mcscf.addons.StateAverageMixFCISolver attribute) large_ci() (in module pyscf.fci.addons) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) lattice_symmetry (pyscf.pbc.gto.cell.Cell attribute) lattice_vectors() (pyscf.pbc.gto.cell.Cell method) lazy_kernel() (in module pyscf.mcpdft.pdft_feff) (in module pyscf.mcpdft.pdft_veff) Lci_dot_dgci_dx() (in module pyscf.df.grad.sacasscf) (in module pyscf.grad.sacasscf) leaccsd_matvec() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.rccsd_slow.RCCSD method) leading_dimension_order() (in module pyscf.lib.numpy_helper) len_cart() (in module pyscf.gto.mole) len_spinor() (in module pyscf.gto.mole) lessio (pyscf.fci.direct_spin1.FCIBase attribute) level (pyscf.dft.gen_grid.Grids attribute) level_shift (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.hessian.rhf.HessianBase attribute) (pyscf.scf.hf.SCF attribute) (pyscf.tdscf.rhf.TDBase attribute) level_shift() (in module pyscf.scf.hf) libxc (pyscf.dft.numint.LibXCMixin attribute) libxc_reference() (in module pyscf.dft.libxc) libxc_reference_doi() (in module pyscf.dft.libxc) libxc_version() (in module pyscf.dft.libxc) LibXCMixin (class in pyscf.dft.numint) light_speed (class in pyscf.lib.misc) lindep (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.tdscf.rhf.TDBase attribute) linear_multi_state() (in module pyscf.mcpdft.lpdft) linear_multi_state_mix() (in module pyscf.mcpdft.lpdft) linear_response_u() (in module pyscf.dft.rkspu) (in module pyscf.dft.ukspu) (in module pyscf.pbc.dft.krkspu) (in module pyscf.pbc.dft.kukspu) LinearDependencyError linearized (pyscf.gw.gw_ac.GWAC attribute) (pyscf.gw.gw_cd.GWCD attribute) (pyscf.gw.gw_exact.GWExact attribute) (pyscf.gw.ugw_ac.UGWAC attribute) (pyscf.pbc.gw.krgw_ac.KRGWAC attribute) (pyscf.pbc.gw.krgw_cd.KRGWCD attribute) (pyscf.pbc.gw.kugw_ac.KUGWAC attribute) linearmole_irrep_id2symb() (in module pyscf.symm.basis) linearmole_irrep_symb2id() (in module pyscf.symm.basis) linearmole_symm_adapted_basis() (in module pyscf.symm.basis) linearmole_symm_descent() (in module pyscf.symm.basis) lipccsd_matvec() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_rhf) (pyscf.cc.rccsd_slow.RCCSD method)

little_cogroup_rep() (pyscf.pbc.lib.kpts.KPoints method) little_cogroups() (pyscf.pbc.lib.kpts.KPoints method) livvo() (in module pyscf.lo.vvo) load (class in pyscf.ao2mo.addons) (class in pyscf.df.addons) load() (in module pyscf.agf2.chkfile) (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_cp2k) (in module pyscf.gto.basis.parse_cp2k_pp) (in module pyscf.gto.basis.parse_gaussian) (in module pyscf.gto.basis.parse_molpro) (in module pyscf.gto.basis.parse_nwchem) (in module pyscf.gto.basis.parse_nwchem_ecp) (in module pyscf.lib.chkfile) (in module pyscf.tools.molden) (pyscf.agf2.aux_space.AuxiliarySpace class method) (pyscf.pbc.df.df.CDERIArray method) load_agf2() (in module pyscf.agf2.chkfile) load_cell() (in module pyscf.pbc.lib.chkfile) load_chkfile_key() (in module pyscf.lib.chkfile) load_ci() (pyscf.mrpt.nevpt2.NEVPT method) load_ecp() (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_nwchem) load_library() (in module pyscf.lib.misc) load_mcscf() (in module pyscf.mcscf.chkfile) load_mol() (in module pyscf.agf2.chkfile) (in module pyscf.lib.chkfile) load_pdft() (in module pyscf.mcpdft.chkfile) load_pseudo() (in module pyscf.gto.basis) load_qcschema_go_final_json() (in module pyscf.tools.qcschema) load_qcschema_hessian() (in module pyscf.tools.qcschema) load_qcschema_json() (in module pyscf.tools.qcschema) load_qcschema_molecule() (in module pyscf.tools.qcschema) load_qcschema_scf_info() (in module pyscf.tools.qcschema) load_scf() (in module pyscf.pbc.scf.chkfile) (in module pyscf.scf.chkfile) loads() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.MoleBase class method) (pyscf.pbc.gto.cell.Cell class method) loads_() (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) local_spin() (in module pyscf.fci.spin_op) locs_to_indices() (in module pyscf.lib.numpy_helper) log() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) Logger (class in pyscf.lib.logger) LoggingFunction (class in pyscf.gw.gw_slow) logm() (in module pyscf.cc.bccd) Loo() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm) loop() (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.mdf.MDF method) loop_ao2mo() (pyscf.mp.dfgmp2.DFGMP2 method) loop_kkk() (in module pyscf.pbc.lib.kpts_helper) loop_ktuples() (pyscf.pbc.lib.kpts.KPoints method) loop_stabilizer() (pyscf.pbc.lib.kpts.KQuartets method) Lorb_dot_dgorb_dx() (in module pyscf.df.grad.sacasscf) (in module pyscf.grad.sacasscf) low_dim_ft_type (pyscf.pbc.gto.cell.Cell attribute) lowdin() (in module pyscf.lo.orth) lpdft_HellmanFeynman_grad() (in module pyscf.grad.lpdft) Lvv() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_rhf_ksymm)

M

M() (in module pyscf) (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) madelung() (in module pyscf.pbc.tools.pbc) main() (in module pyscf.pbc.gto.basis.split_BASIS_MOLOPT) (in module pyscf.pbc.gto.basis.split_GTH_BASIS_SETS) (in module pyscf.pbc.gto.basis.split_HFX_BASIS) (in module pyscf.pbc.gto.pseudo.split_GTH_POTENTIALS) make() (in module pyscf.tools.ring) make12() (in module pyscf.tools.c60struct) make20() (in module pyscf.tools.c60struct) make60() (in module pyscf.tools.c60struct) make_A() (in module pyscf.solvent.ddpcm) make_a12() (in module pyscf.mrpt.nevpt2) make_a13() (in module pyscf.mrpt.nevpt2) make_a16() (in module pyscf.mrpt.nevpt2) make_a17() (in module pyscf.mrpt.nevpt2) make_a19() (in module pyscf.mrpt.nevpt2) make_a22() (in module pyscf.mrpt.nevpt2) make_a23() (in module pyscf.mrpt.nevpt2) make_a25() (in module pyscf.mrpt.nevpt2) make_a3() (in module pyscf.mrpt.nevpt2) make_a7() (in module pyscf.mrpt.nevpt2) make_a9() (in module pyscf.mrpt.nevpt2) make_asym_dm() (in module pyscf.scf.uhf) (pyscf.scf.uhf.UHF method) make_atm_env() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) make_auxbasis() (in module pyscf.df.addons) make_auxcell() (in module pyscf.pbc.df.df) (in module pyscf.pbc.df.incore) make_auxmol() (in module pyscf.df.addons) (in module pyscf.pbc.df.incore) make_bas_env() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) make_cell() (in module pyscf.pbc.tools.make_test_cell) make_cintopt() (in module pyscf.gto.moleintor) make_class() (in module pyscf.lib.misc) make_diag_precond() (in module pyscf.fci.direct_spin1) (in module pyscf.lib.linalg_helper) make_diagonal() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) make_dielectric_matrix() (in module pyscf.gw.rpa) (in module pyscf.gw.urpa) (pyscf.gw.rpa.RPA method) (pyscf.gw.urpa.URPA method) make_dm123() (in module pyscf.fci.rdm) make_dm1234() (in module pyscf.fci.rdm) make_Dmats() (in module pyscf.pbc.symm.symmetry) make_e_ov() (pyscf.gw.rpa.RPA method) (pyscf.gw.urpa.URPA method) make_e_psi1() (in module pyscf.solvent.grad.ddcosmo_grad) make_ecp_env() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) make_env() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) make_f_ov() (pyscf.gw.rpa.RPA method) (pyscf.gw.urpa.URPA method) make_fcasscf() (pyscf.df.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) make_fcasscf_nacs() (pyscf.nac.sacasscf.NonAdiabaticCouplings method) make_fcasscf_sa() (pyscf.grad.sacasscf.Gradients method) make_fi() (in module pyscf.solvent.ddcosmo) make_fi1() (in module pyscf.solvent.grad.ddcosmo_grad) make_fno() (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) make_fock_mcscf() (in module pyscf.mcpdft.xmspdft) make_gdf_kptij_lst_jk() (pyscf.pbc.lib.kpts.KPoints method) make_grad_object() (in module pyscf.solvent.grad.ddcosmo_tdscf_grad) (in module pyscf.solvent.grad.pcm) make_grids_one_sphere() (in module pyscf.solvent.ddcosmo) make_h1() (in module pyscf.df.hessian.rhf) (in module pyscf.df.hessian.rks) (in module pyscf.df.hessian.uhf) (in module pyscf.df.hessian.uks) (in module pyscf.hessian.rhf) (in module pyscf.hessian.rks) (in module pyscf.hessian.uhf) (in module pyscf.hessian.uks) (pyscf.df.hessian.rhf.Hessian method) (pyscf.df.hessian.rks.Hessian method) (pyscf.df.hessian.uhf.Hessian method) (pyscf.df.hessian.uks.Hessian method) (pyscf.hessian.rhf.Hessian method) (pyscf.hessian.rhf.HessianBase method) (pyscf.hessian.rks.Hessian method) (pyscf.hessian.uhf.Hessian method) (pyscf.hessian.uks.Hessian method) (pyscf.solvent.hessian.pcm.WithSolventHess method) make_hdiag() (in module pyscf.fci.direct_ep) (in module pyscf.fci.direct_nosym) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.fci.selected_ci_spin0) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin0.FCISolver static method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver static method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI static method) (pyscf.fci.selected_ci_spin0.SelectedCI static method) (pyscf.fci.selected_ci_spin0_symm.SelectedCI static method) make_hdm1() (in module pyscf.mrpt.nevpt2) make_hdm2() (in module pyscf.mrpt.nevpt2) make_hdm3() (in module pyscf.mrpt.nevpt2) make_heff_mcscf() (in module pyscf.mcpdft.mspdft) make_hess_object() (in module pyscf.solvent.hessian.pcm) make_hybrid_fnal() (in module pyscf.mcpdft.otfnal) make_imds() (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMEA_Ta method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_gccsd.EOMIP_Ta method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEA_Ta method) (pyscf.cc.eom_rccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMIP_Ta method) (pyscf.cc.eom_uccsd.EOMEA method) (pyscf.cc.eom_uccsd.EOMEE method) (pyscf.cc.eom_uccsd.EOMIP method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA_Ta method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP_Ta method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA_Ta method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP_Ta method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) make_intermediates() (in module pyscf.cc.ccsd_lambda) (in module pyscf.cc.ccsd_t_lambda) (in module pyscf.cc.ccsd_t_lambda_slow) (in module pyscf.cc.gccsd_lambda) (in module pyscf.cc.gccsd_t_lambda) (in module pyscf.cc.rccsd_lambda) (in module pyscf.cc.uccsd_lambda) (in module pyscf.cc.uccsd_t_lambda) make_k27() (in module pyscf.mrpt.nevpt2) make_k4_ibz() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) make_kpts() (in module pyscf.pbc.gto.cell) (in module pyscf.pbc.lib.kpts) (pyscf.pbc.gto.cell.Cell method) make_kpts_ibz() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) make_ktuples_ibz() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) make_L() (in module pyscf.solvent.ddcosmo) make_L1() (in module pyscf.solvent.grad.ddcosmo_grad) make_loc() (in module pyscf.gto.moleintor) make_lpdft_ham_() (in module pyscf.mcpdft.lpdft) make_mask() (in module pyscf.dft.gen_grid) (in module pyscf.pbc.dft.gen_grid) (pyscf.dft.gen_grid.Grids method) (pyscf.dft.numint.NumInt static method) (pyscf.dft.numint2c.NumInt2C static method) (pyscf.pbc.dft.gen_grid.BeckeGrids method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt static method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) make_modchg_basis() (in module pyscf.pbc.df.gdf_builder) make_modrho_basis() (in module pyscf.pbc.df.df) make_natorbs() (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) make_natural_orbitals() (in module pyscf.mcscf.addons) make_phi() (in module pyscf.solvent.ddcosmo) make_phi1() (in module pyscf.solvent.grad.ddcosmo_grad) make_precond() (pyscf.fci.direct_spin1.FCIBase method) make_psi_vmat() (in module pyscf.solvent.ddcosmo) make_pspace_precond() (in module pyscf.fci.direct_spin1) make_rdm1() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.cc.ccsd_rdm) (in module pyscf.cc.ccsd_rdm_slow) (in module pyscf.cc.ccsd_t_rdm) (in module pyscf.cc.ccsd_t_rdm_slow) (in module pyscf.cc.gccsd_rdm) (in module pyscf.cc.gccsd_t_rdm) (in module pyscf.cc.uccsd_rdm) (in module pyscf.cc.uccsd_t_rdm) (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (in module pyscf.fci.rdm) (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.mcscf.addons) (in module pyscf.mp.dfmp2_native) (in module pyscf.mp.dfump2_native) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.cc.kuccsd_rdm) (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kmp2_ksymm) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.krohf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.adc.radc.RADC method) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.uadc.UADC method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.agf2.aux_space.GreensFunction method) (pyscf.agf2.aux_space.SelfEnergy method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kmp2_ksymm.KsymAdaptedKMP2 method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.SCF method) make_rdm12() (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (in module pyscf.fci.rdm) (in module pyscf.mcscf.addons) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) make_rdm123() (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin1.FCIBase method) make_rdm1234() (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin1.FCIBase method) make_rdm1234s() (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin1.FCIBase method) make_rdm123s() (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin1.FCIBase method) make_rdm12_heff_offdiag() (in module pyscf.grad.mspdft) make_rdm12_ms0() (in module pyscf.fci.rdm) make_rdm12_spin1() (in module pyscf.fci.rdm) make_rdm12e() (in module pyscf.fci.direct_ep) make_rdm12s() (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) make_rdm1_eigenvectors() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.uadc_ip) make_rdm1_ms0() (in module pyscf.fci.rdm) make_rdm1_relaxed() (pyscf.mp.dfmp2_native.DFRMP2 method) make_rdm1_slow() (in module pyscf.fci.fci_dhf_slow) make_rdm1_spin1() (in module pyscf.fci.rdm) make_rdm1_unrelaxed() (pyscf.mp.dfmp2_native.DFRMP2 method) make_rdm1e() (in module pyscf.fci.direct_ep) (in module pyscf.grad.rhf) (in module pyscf.grad.rohf) (in module pyscf.grad.uhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.grad.kuhf) (pyscf.df.grad.rohf.Gradients method) (pyscf.df.grad.roks.Gradients method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.rhf.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.rohf.Gradients method) (pyscf.grad.roks.Gradients method) (pyscf.grad.uhf.Gradients method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.pbc.grad.rhf.Gradients method) (pyscf.pbc.grad.uhf.Gradients method) make_rdm1p() (in module pyscf.fci.direct_ep) make_rdm1s() (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.selected_ci) (in module pyscf.mcscf.addons) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) make_rdm2() (in module pyscf.cc.ccsd_rdm) (in module pyscf.cc.ccsd_rdm_slow) (in module pyscf.cc.ccsd_t_rdm) (in module pyscf.cc.ccsd_t_rdm_slow) (in module pyscf.cc.gccsd_rdm) (in module pyscf.cc.gccsd_t_rdm) (in module pyscf.cc.uccsd_rdm) (in module pyscf.cc.uccsd_t_rdm) (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.mp.kmp2) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kmp2_ksymm.KsymAdaptedKMP2 method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.uhf.UHF method) make_rdm2_abba() (in module pyscf.fci.spin_op) make_rdm2_baab() (in module pyscf.fci.spin_op) make_rdm2s() (in module pyscf.fci.selected_ci) (pyscf.fci.selected_ci.SelectedCI method) make_ref_rdm1() (in module pyscf.adc.radc) (pyscf.adc.radc.RADC method) make_rho_core() (in module pyscf.pbc.dft.multigrid.pp) make_rot_loc() (in module pyscf.pbc.symm.symmetry) make_sap() (in module pyscf.scf.hf) make_scaled_fnal() (in module pyscf.mcpdft.otfnal) make_screen_index() (in module pyscf.gto.eval_gto) make_shape() (in module pyscf.fci.direct_ep) make_spin_casdm1() (in module pyscf.mcscf.addons) make_strings() (in module pyscf.fci.cistring) make_t2_for_rdm1() (in module pyscf.pbc.mp.kmp2_ksymm) make_tau() (in module pyscf.cc.gintermediates) (in module pyscf.cc.uccsd) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_uhf) make_tau2() (in module pyscf.pbc.cc.kintermediates_uhf) make_tau_aa() (in module pyscf.cc.uccsd) (in module pyscf.cc.uintermediates) make_tau_ab() (in module pyscf.cc.uccsd) (in module pyscf.cc.uintermediates) MakeAngularGrid() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_110() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_1202() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_14() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_1454() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_146() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_170() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_1730() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_194() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_2030() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_230() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_2354() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_26() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_266() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_2702() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_302() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_3074() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_3470() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_350() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_38() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_3890() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_4334() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_434() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_4802() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_50() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_5294() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_5810() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_590() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_6() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_74() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_770() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_86() (in module pyscf.dft.LebedevGrid) MakeAngularGrid_974() (in module pyscf.dft.LebedevGrid) MakeAtomIbOffsets() (in module pyscf.lo.ibo) MakeAtomInfos() (in module pyscf.lo.ibo) MakeIaosRaw() (in module pyscf.mcscf.PiOS) MakeOverlappingOrbSubspace() (in module pyscf.mcscf.PiOS) MakePiOS() (in module pyscf.mcscf.PiOS) MakePiSystemOrbitals() (in module pyscf.mcscf.PiOS) MakePzMinaoVectors() (in module pyscf.mcscf.PiOS) MakeShells() (in module pyscf.mcscf.PiOS) MakeShellsForElement() (in module pyscf.mcscf.PiOS) MakeSmh() (in module pyscf.mcscf.PiOS) makov_payne_correction() (in module pyscf.pbc.scf.hf) map2hf() (in module pyscf.mcscf.addons) map_degeneracy() (in module pyscf.scf.hf_symm) map_k_points_fast() (in module pyscf.pbc.lib.kpts) map_kpts_tuples() (in module pyscf.pbc.lib.kpts) map_with_prefetch() (in module pyscf.lib.misc) mask_frozen() (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) mask_frozen_ea() (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) mask_frozen_ip() (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) mat_isqrt() (in module pyscf.cc.momgfccsd) mat_sqrt() (in module pyscf.cc.momgfccsd) matrix (pyscf.pbc.symm.group.PGElement property) matvec() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ee) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.adc.uadc_ea) (in module pyscf.adc.uadc_ee) (in module pyscf.adc.uadc_ip) (in module pyscf.adc.uadc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ee.RADCEE method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.adc.uadc_ea.UADCEA method) (pyscf.adc.uadc_ee.UADCEE method) (pyscf.adc.uadc_ip.UADCIP method) (pyscf.adc.uadc_ip_cvs.UADCIPCVS method) (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_rccsd.EOMEETriplet method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEA method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.eom_uccsd.EOMIP method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.ci.kcis_rhf.KCIS method) matvecs() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) max_cycle (pyscf.cc.ccsd.CCSDBase attribute) (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.hessian.rhf.HessianBase attribute) (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.mcscf.mc1step.CASSCF property) (pyscf.mp.mp2.MP2Base attribute) (pyscf.scf.hf.SCF attribute) (pyscf.tdscf.rhf.TDBase attribute) max_cycle_macro (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) max_cycle_micro (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) max_deriv_order (pyscf.dft.libxc.XCFunctionalCache property) max_deriv_order() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) max_iters (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) max_memory (pyscf.gto.mole.MoleBase attribute) max_orb_stepsize (pyscf.mcscf.mc1step.CASSCF property) (pyscf.mcscf.umc1step.UCASSCF property) max_space (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.pbc.cc.kccsd_rhf.RCCSD attribute) (pyscf.pbc.cc.kccsd_uhf.KUCCSD attribute) max_stepsize (pyscf.lo.boys.OrbitalLocalizer attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizerMixin attribute) max_stepsize_scheduler() (in module pyscf.mcscf.mc1step) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) MaxwellBoltzmannVelocity() (in module pyscf.md.distributions) mc1step() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) mc2step() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) mcfun_eval_xc_adapter() (in module pyscf.dft.numint2c) (pyscf.dft.numint2c.NumInt2C method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) mcpdft_HellmanFeynman_grad() (in module pyscf.grad.mcpdft) MDF (class in pyscf.pbc.df.mdf) mdot() (in module pyscf.mcscf.PiOS) member() (in module pyscf.lib.misc) (in module pyscf.pbc.lib.kpts_helper) members_with_wrap_around() (in module pyscf.pbc.lib.kpts_helper) memorymin (pyscf.adc.radc.RADC attribute) mep() (in module pyscf.tools.cubegen) mesh (pyscf.pbc.gto.cell.Cell property) mesh_to_cutoff() (in module pyscf.pbc.tools.pbc) mgs_ortho() (in module pyscf.pbc.lib.linalg_helper) micro_cycle_scheduler() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) minimize_chempot() (in module pyscf.agf2.chempot) mix_density_fit() (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) mm_charge() (in module pyscf.qmmm.itrf) mm_charge_grad() (in module pyscf.qmmm.itrf) (in module pyscf.qmmm.pbc.itrf) mo_1to1map() (in module pyscf.tools.mo_mapping) mo_c_list_to_array() (in module pyscf.pbc.cc.kccsd_uhf) mo_coeff_kpts (pyscf.pbc.scf.khf.KSCF property) mo_comps() (in module pyscf.tools.mo_mapping) mo_energy_kpts (pyscf.pbc.scf.khf.KSCF property) mo_energy_with_exxdiv_none() (in module pyscf.pbc.scf.addons) mo_k2gamma() (in module pyscf.pbc.tools.k2gamma) mo_map() (in module pyscf.tools.mo_mapping) mo_occ_kpts (pyscf.pbc.scf.khf.KSCF property) module df dftd3 geomopt GPU4PySCF pyscf pyscf.adc pyscf.adc.dfadc pyscf.adc.radc pyscf.adc.radc_amplitudes pyscf.adc.radc_ao2mo pyscf.adc.radc_ea pyscf.adc.radc_ee pyscf.adc.radc_ip pyscf.adc.radc_ip_cvs pyscf.adc.uadc pyscf.adc.uadc_amplitudes pyscf.adc.uadc_ao2mo pyscf.adc.uadc_ea pyscf.adc.uadc_ee pyscf.adc.uadc_ip pyscf.adc.uadc_ip_cvs pyscf.agf2 pyscf.agf2.aux_space pyscf.agf2.chempot pyscf.agf2.chkfile pyscf.agf2.dfragf2 pyscf.agf2.dfuagf2 pyscf.agf2.mpi_helper pyscf.agf2.ragf2 pyscf.agf2.ragf2_slow pyscf.agf2.uagf2 pyscf.agf2.uagf2_slow pyscf.ao2mo pyscf.ao2mo.addons pyscf.ao2mo.incore pyscf.ao2mo.nrr_outcore pyscf.ao2mo.outcore pyscf.ao2mo.r_outcore pyscf.ao2mo.semi_incore pyscf.cc pyscf.cc.addons pyscf.cc.bccd pyscf.cc.ccd pyscf.cc.ccsd pyscf.cc.ccsd_lambda pyscf.cc.ccsd_rdm pyscf.cc.ccsd_rdm_slow pyscf.cc.ccsd_t pyscf.cc.ccsd_t_lambda pyscf.cc.ccsd_t_lambda_slow pyscf.cc.ccsd_t_rdm pyscf.cc.ccsd_t_rdm_slow pyscf.cc.ccsd_t_slow pyscf.cc.dfccsd pyscf.cc.dfuccsd pyscf.cc.eom_gccsd pyscf.cc.eom_rccsd pyscf.cc.eom_uccsd pyscf.cc.gccsd pyscf.cc.gccsd_lambda pyscf.cc.gccsd_rdm pyscf.cc.gccsd_t pyscf.cc.gccsd_t_lambda pyscf.cc.gccsd_t_rdm pyscf.cc.gccsd_t_slow pyscf.cc.gintermediates pyscf.cc.momgfccsd pyscf.cc.qcisd pyscf.cc.qcisd_slow pyscf.cc.qcisd_t pyscf.cc.qcisd_t_slow pyscf.cc.rccsd pyscf.cc.rccsd_lambda pyscf.cc.rccsd_slow pyscf.cc.rintermediates pyscf.cc.uccsd pyscf.cc.uccsd_lambda pyscf.cc.uccsd_rdm pyscf.cc.uccsd_slow pyscf.cc.uccsd_t pyscf.cc.uccsd_t_lambda pyscf.cc.uccsd_t_rdm pyscf.cc.uccsd_t_slow pyscf.cc.uintermediates pyscf.cc.uintermediates_slow pyscf.ci pyscf.ci.addons pyscf.ci.cisd pyscf.ci.gcisd pyscf.ci.ucisd pyscf.data pyscf.data.elements pyscf.data.gyro pyscf.data.nist pyscf.data.nucprop pyscf.data.radii pyscf.df pyscf.df.addons pyscf.df.autoaux pyscf.df.df pyscf.df.df_jk pyscf.df.grad pyscf.df.grad.casdm2_util pyscf.df.grad.casscf pyscf.df.grad.lpdft pyscf.df.grad.mcpdft pyscf.df.grad.mspdft pyscf.df.grad.rhf pyscf.df.grad.rks pyscf.df.grad.rohf pyscf.df.grad.roks pyscf.df.grad.sacasscf pyscf.df.grad.uhf pyscf.df.grad.uks pyscf.df.hessian pyscf.df.hessian.rhf pyscf.df.hessian.rks pyscf.df.hessian.uhf pyscf.df.hessian.uks pyscf.df.incore pyscf.df.outcore pyscf.df.r_incore pyscf.dft pyscf.dft.dft_parser pyscf.dft.dks pyscf.dft.gen_grid pyscf.dft.gks pyscf.dft.gks_symm pyscf.dft.LebedevGrid pyscf.dft.libxc pyscf.dft.numint pyscf.dft.numint2c pyscf.dft.r_numint pyscf.dft.radi pyscf.dft.rks pyscf.dft.rks_symm pyscf.dft.rkspu pyscf.dft.roks pyscf.dft.sap pyscf.dft.sap_data pyscf.dft.uks pyscf.dft.uks_symm pyscf.dft.ukspu pyscf.dft.xc pyscf.dft.xc.utils pyscf.dft.xc_deriv pyscf.dft.xcfun pyscf.eph pyscf.eph.eph_fd pyscf.eph.rhf pyscf.eph.rks pyscf.eph.uhf pyscf.eph.uks pyscf.fci pyscf.fci.addons pyscf.fci.cistring pyscf.fci.direct_ep pyscf.fci.direct_nosym pyscf.fci.direct_spin0 pyscf.fci.direct_spin0_symm pyscf.fci.direct_spin1 pyscf.fci.direct_spin1_cyl_sym pyscf.fci.direct_spin1_symm pyscf.fci.direct_uhf pyscf.fci.fci_dhf_slow pyscf.fci.fci_slow pyscf.fci.rdm pyscf.fci.selected_ci pyscf.fci.selected_ci_slow pyscf.fci.selected_ci_spin0 pyscf.fci.selected_ci_spin0_symm pyscf.fci.selected_ci_symm pyscf.fci.spin_op pyscf.geomopt pyscf.geomopt.addons, [1] pyscf.grad pyscf.grad.casci pyscf.grad.casscf pyscf.grad.ccsd pyscf.grad.ccsd_slow pyscf.grad.ccsd_t pyscf.grad.ccsd_t_slow pyscf.grad.cisd pyscf.grad.cmspdft pyscf.grad.dhf pyscf.grad.dispersion pyscf.grad.lagrange pyscf.grad.lpdft pyscf.grad.mcpdft pyscf.grad.mp2 pyscf.grad.mspdft pyscf.grad.rhf pyscf.grad.rks pyscf.grad.rkspu pyscf.grad.rohf pyscf.grad.roks pyscf.grad.sacasscf pyscf.grad.tdrhf pyscf.grad.tdrks pyscf.grad.tduhf pyscf.grad.tduks pyscf.grad.uccsd pyscf.grad.uccsd_t pyscf.grad.ucisd pyscf.grad.uhf pyscf.grad.uks pyscf.grad.ukspu pyscf.grad.ump2 pyscf.gto pyscf.gto.basis pyscf.gto.basis.bse pyscf.gto.basis.dyall_dz pyscf.gto.basis.dyall_qz pyscf.gto.basis.dyall_tz pyscf.gto.basis.dzp_dunning pyscf.gto.basis.faegre_dz pyscf.gto.basis.iglo3 pyscf.gto.basis.minao pyscf.gto.basis.parse_bfd_pp pyscf.gto.basis.parse_cp2k pyscf.gto.basis.parse_cp2k_pp pyscf.gto.basis.parse_gaussian pyscf.gto.basis.parse_molpro pyscf.gto.basis.parse_nwchem pyscf.gto.basis.parse_nwchem_ecp pyscf.gto.cmd_args pyscf.gto.ecp pyscf.gto.eval_gto pyscf.gto.ft_ao pyscf.gto.mole pyscf.gto.moleintor pyscf.gto.pp_int pyscf.gw pyscf.gw.gw_ac pyscf.gw.gw_cd pyscf.gw.gw_exact pyscf.gw.gw_slow pyscf.gw.rpa pyscf.gw.ugw_ac pyscf.gw.urpa pyscf.hessian pyscf.hessian.dispersion pyscf.hessian.rhf pyscf.hessian.rks pyscf.hessian.thermo pyscf.hessian.uhf pyscf.hessian.uks pyscf.lib pyscf.lib.chkfile pyscf.lib.diis pyscf.lib.exceptions pyscf.lib.linalg_helper pyscf.lib.logger pyscf.lib.misc pyscf.lib.numpy_helper pyscf.lib.parameters pyscf.lib.scipy_helper pyscf.lo pyscf.lo.boys pyscf.lo.cholesky pyscf.lo.edmiston pyscf.lo.iao pyscf.lo.ibo pyscf.lo.nao pyscf.lo.orth pyscf.lo.pipek pyscf.lo.pipek_jacobi pyscf.lo.vvo pyscf.mcpdft pyscf.mcpdft.chkfile pyscf.mcpdft.cmspdft pyscf.mcpdft.lpdft pyscf.mcpdft.mcpdft pyscf.mcpdft.mspdft pyscf.mcpdft.otfnal pyscf.mcpdft.otpd pyscf.mcpdft.pdft_eff pyscf.mcpdft.pdft_feff pyscf.mcpdft.pdft_veff pyscf.mcpdft.tfnal_derivs pyscf.mcpdft.xmspdft pyscf.mcscf pyscf.mcscf.addons pyscf.mcscf.apc pyscf.mcscf.avas pyscf.mcscf.casci pyscf.mcscf.casci_symm pyscf.mcscf.chkfile pyscf.mcscf.df pyscf.mcscf.dmet_cas pyscf.mcscf.mc1step pyscf.mcscf.mc1step_symm pyscf.mcscf.mc2step pyscf.mcscf.mc_ao2mo pyscf.mcscf.newton_casscf pyscf.mcscf.newton_casscf_symm pyscf.mcscf.PiOS pyscf.mcscf.ucasci pyscf.mcscf.umc1step pyscf.mcscf.umc2step pyscf.mcscf.umc_ao2mo pyscf.md pyscf.md.distributions pyscf.md.integrators pyscf.mp pyscf.mp.dfgmp2 pyscf.mp.dfmp2 pyscf.mp.dfmp2_native pyscf.mp.dfmp2_slow pyscf.mp.dfump2 pyscf.mp.dfump2_native pyscf.mp.dfump2_slow pyscf.mp.gmp2 pyscf.mp.mp2 pyscf.mp.mp2f12_slow pyscf.mp.ump2 pyscf.mrpt pyscf.mrpt.nevpt2 pyscf.nac pyscf.nac.mspdft pyscf.nac.sacasscf pyscf.pbc pyscf.pbc.adc pyscf.pbc.adc.dfadc pyscf.pbc.adc.kadc_ao2mo pyscf.pbc.adc.kadc_rhf pyscf.pbc.adc.kadc_rhf_amplitudes pyscf.pbc.adc.kadc_rhf_ea pyscf.pbc.adc.kadc_rhf_ip pyscf.pbc.ao2mo pyscf.pbc.ao2mo.eris pyscf.pbc.cc pyscf.pbc.cc.ccsd pyscf.pbc.cc.eom_kccsd_ghf pyscf.pbc.cc.eom_kccsd_rhf pyscf.pbc.cc.eom_kccsd_rhf_ea pyscf.pbc.cc.eom_kccsd_rhf_ip pyscf.pbc.cc.eom_kccsd_uhf pyscf.pbc.cc.kccsd pyscf.pbc.cc.kccsd_rhf pyscf.pbc.cc.kccsd_rhf_ksymm pyscf.pbc.cc.kccsd_t pyscf.pbc.cc.kccsd_t_rhf pyscf.pbc.cc.kccsd_t_rhf_slow pyscf.pbc.cc.kccsd_uhf pyscf.pbc.cc.kintermediates pyscf.pbc.cc.kintermediates_rhf pyscf.pbc.cc.kintermediates_rhf_ksymm pyscf.pbc.cc.kintermediates_uhf pyscf.pbc.cc.kuccsd_rdm pyscf.pbc.ci pyscf.pbc.ci.cisd pyscf.pbc.ci.kcis_rhf pyscf.pbc.df pyscf.pbc.df.aft pyscf.pbc.df.aft_ao2mo pyscf.pbc.df.aft_jk pyscf.pbc.df.df pyscf.pbc.df.df_ao2mo pyscf.pbc.df.df_jk pyscf.pbc.df.fft pyscf.pbc.df.fft_ao2mo pyscf.pbc.df.fft_jk pyscf.pbc.df.ft_ao pyscf.pbc.df.gdf_builder pyscf.pbc.df.incore pyscf.pbc.df.mdf pyscf.pbc.df.mdf_ao2mo pyscf.pbc.df.mdf_jk pyscf.pbc.df.outcore pyscf.pbc.df.rsdf pyscf.pbc.df.rsdf_builder pyscf.pbc.df.rsdf_helper pyscf.pbc.df.rsdf_jk pyscf.pbc.dft pyscf.pbc.dft.cdft pyscf.pbc.dft.gen_grid pyscf.pbc.dft.gks pyscf.pbc.dft.kgks pyscf.pbc.dft.krks pyscf.pbc.dft.krks_ksymm pyscf.pbc.dft.krkspu pyscf.pbc.dft.krkspu_ksymm pyscf.pbc.dft.kroks pyscf.pbc.dft.kuks pyscf.pbc.dft.kuks_ksymm pyscf.pbc.dft.kukspu pyscf.pbc.dft.kukspu_ksymm pyscf.pbc.dft.multigrid pyscf.pbc.dft.multigrid.multigrid pyscf.pbc.dft.multigrid.multigrid_pair pyscf.pbc.dft.multigrid.pp pyscf.pbc.dft.multigrid.utils pyscf.pbc.dft.numint pyscf.pbc.dft.numint2c pyscf.pbc.dft.rks pyscf.pbc.dft.roks pyscf.pbc.dft.uks pyscf.pbc.eph pyscf.pbc.eph.eph_fd pyscf.pbc.geomopt pyscf.pbc.grad pyscf.pbc.grad.krhf pyscf.pbc.grad.krks pyscf.pbc.grad.krks_stress pyscf.pbc.grad.krkspu pyscf.pbc.grad.kuhf pyscf.pbc.grad.kuks pyscf.pbc.grad.kuks_stress pyscf.pbc.grad.kukspu pyscf.pbc.grad.rhf pyscf.pbc.grad.rks pyscf.pbc.grad.rks_stress pyscf.pbc.grad.uhf pyscf.pbc.grad.uks pyscf.pbc.grad.uks_stress pyscf.pbc.gto pyscf.pbc.gto.basis pyscf.pbc.gto.basis.split_BASIS_MOLOPT pyscf.pbc.gto.basis.split_GTH_BASIS_SETS pyscf.pbc.gto.basis.split_HFX_BASIS pyscf.pbc.gto.cell pyscf.pbc.gto.ecp pyscf.pbc.gto.eval_gto pyscf.pbc.gto.ewald_methods pyscf.pbc.gto.neighborlist pyscf.pbc.gto.pseudo pyscf.pbc.gto.pseudo.pp pyscf.pbc.gto.pseudo.pp_int pyscf.pbc.gto.pseudo.split_GTH_POTENTIALS pyscf.pbc.gw pyscf.pbc.gw.gw_slow pyscf.pbc.gw.kgw_slow_supercell pyscf.pbc.gw.krgw_ac pyscf.pbc.gw.krgw_cd pyscf.pbc.gw.kugw_ac pyscf.pbc.lib pyscf.pbc.lib.arnoldi pyscf.pbc.lib.chkfile pyscf.pbc.lib.kpts pyscf.pbc.lib.kpts_helper pyscf.pbc.lib.ktensor pyscf.pbc.lib.linalg_helper pyscf.pbc.mp pyscf.pbc.mp.kmp2 pyscf.pbc.mp.kmp2_ksymm pyscf.pbc.mp.kmp2_stagger pyscf.pbc.mp.kump2 pyscf.pbc.mp.mp2 pyscf.pbc.mpicc pyscf.pbc.mpicc.mpi_kpoint_helper pyscf.pbc.mpitools pyscf.pbc.scf pyscf.pbc.scf.addons pyscf.pbc.scf.chkfile pyscf.pbc.scf.cphf pyscf.pbc.scf.ghf pyscf.pbc.scf.hf pyscf.pbc.scf.kghf pyscf.pbc.scf.kghf_ksymm pyscf.pbc.scf.khf pyscf.pbc.scf.khf_ksymm pyscf.pbc.scf.krohf pyscf.pbc.scf.kuhf pyscf.pbc.scf.kuhf_ksymm pyscf.pbc.scf.newton_ah pyscf.pbc.scf.rohf pyscf.pbc.scf.rsjk pyscf.pbc.scf.scfint pyscf.pbc.scf.stability pyscf.pbc.scf.uhf pyscf.pbc.symm pyscf.pbc.symm.basis pyscf.pbc.symm.geom pyscf.pbc.symm.group pyscf.pbc.symm.space_group pyscf.pbc.symm.symmetry pyscf.pbc.symm.tables pyscf.pbc.tddft pyscf.pbc.tdscf pyscf.pbc.tdscf.krhf pyscf.pbc.tdscf.krks pyscf.pbc.tdscf.kuhf pyscf.pbc.tdscf.kuks pyscf.pbc.tdscf.rhf pyscf.pbc.tdscf.rks pyscf.pbc.tdscf.uhf pyscf.pbc.tdscf.uks pyscf.pbc.tools pyscf.pbc.tools.k2gamma pyscf.pbc.tools.lattice pyscf.pbc.tools.make_test_cell pyscf.pbc.tools.pbc pyscf.pbc.tools.print_funcs pyscf.pbc.tools.tril pyscf.pbc.x2c pyscf.pbc.x2c.sfx2c1e pyscf.pbc.x2c.x2c1e pyscf.post_scf pyscf.qmmm pyscf.qmmm.itrf pyscf.qmmm.mm_mole pyscf.qmmm.pbc pyscf.qmmm.pbc.itrf pyscf.qmmm.pbc.mm_mole pyscf.scf pyscf.scf.addons pyscf.scf.atom_hf pyscf.scf.atom_hf_pp pyscf.scf.atom_ks pyscf.scf.chkfile pyscf.scf.cphf pyscf.scf.dhf pyscf.scf.diis pyscf.scf.dispersion pyscf.scf.ghf pyscf.scf.ghf_symm pyscf.scf.hf pyscf.scf.hf_symm pyscf.scf.jk pyscf.scf.rohf pyscf.scf.stability pyscf.scf.stability_slow pyscf.scf.ucphf pyscf.scf.uhf pyscf.scf.uhf_symm pyscf.sgx pyscf.sgx.sgx pyscf.sgx.sgx_jk pyscf.solvent pyscf.solvent.cosmors pyscf.solvent.ddcosmo pyscf.solvent.ddpcm pyscf.solvent.grad pyscf.solvent.grad.ddcosmo_grad pyscf.solvent.grad.ddcosmo_tdscf_grad pyscf.solvent.grad.pcm pyscf.solvent.grad.smd pyscf.solvent.hessian pyscf.solvent.hessian.pcm pyscf.solvent.hessian.smd pyscf.solvent.hessian.smd_experiment pyscf.solvent.pcm pyscf.solvent.smd pyscf.solvent.smd_experiment pyscf.soscf pyscf.soscf.ciah pyscf.soscf.newton_ah pyscf.symm pyscf.symm.addons pyscf.symm.basis pyscf.symm.cg pyscf.symm.Dmatrix pyscf.symm.geom pyscf.symm.param pyscf.symm.sph pyscf.tddft pyscf.tdscf pyscf.tdscf.dhf pyscf.tdscf.dks pyscf.tdscf.ghf pyscf.tdscf.gks pyscf.tdscf.rhf pyscf.tdscf.rks pyscf.tdscf.uhf pyscf.tdscf.uks pyscf.tools pyscf.tools.c60struct pyscf.tools.chgcar pyscf.tools.chkfile_util pyscf.tools.cubegen pyscf.tools.dump_mat pyscf.tools.fcidump pyscf.tools.finite_diff pyscf.tools.mo_mapping pyscf.tools.molden pyscf.tools.qcschema pyscf.tools.ring pyscf.tools.wfn_format pyscf.x2c pyscf.x2c.dft pyscf.x2c.newton_ah pyscf.x2c.sfx2c1e pyscf.x2c.sfx2c1e_grad pyscf.x2c.sfx2c1e_hess pyscf.x2c.stability pyscf.x2c.tdscf pyscf.x2c.x2c solvent

module_method() (in module pyscf.lib.misc) mol (pyscf.pbc.scf.hf.SCF property) (pyscf.pbc.scf.khf.KSCF property) molden() (in module pyscf.tools.chkfile_util) Mole (class in pyscf.gto.mole) (class in pyscf.qmmm.mm_mole) MoleBase (class in pyscf.gto.mole) molecular_surface_tension() (in module pyscf.solvent.smd_experiment) MoleNoBasSort (class in pyscf.pbc.df.rsdf_helper) mom_occ() (in module pyscf.scf.addons) mom_occ_() (in module pyscf.scf.addons) moment() (pyscf.agf2.aux_space.AuxiliarySpace method) MomGFCCSD (class in pyscf.cc.momgfccsd) MORotationMatrix (class in pyscf.pbc.lib.kpts) MP2 (in module pyscf.mp.dfgmp2) (in module pyscf.mp.dfmp2) (in module pyscf.mp.dfmp2_native) (in module pyscf.mp.dfmp2_slow) (in module pyscf.mp.dfump2) (in module pyscf.mp.dfump2_native) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (pyscf.pbc.scf.kghf.KGHF attribute) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.rohf.ROHF attribute) (pyscf.scf.rohf.ROHF attribute) MP2() (in module pyscf.mp) (in module pyscf.pbc.mp) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) MP2_GradScanner (class in pyscf.grad.mp2) MP2_Scanner (class in pyscf.mp.mp2) MP2Base (class in pyscf.mp.mp2) ms (pyscf.gto.mole.MoleBase property) mspdft_heff_HellmanFeynman() (in module pyscf.grad.mspdft) mspdft_heff_response() (in module pyscf.grad.mspdft) MSPDFTLagPrec (class in pyscf.grad.mspdft) mulliken() (in module pyscf.tools.chkfile_util) mulliken_meta() (in module pyscf.pbc.scf.kghf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.krohf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.uhf.UHF method) mulliken_meta_spin() (in module pyscf.pbc.scf.kuhf) (in module pyscf.scf.uhf) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.uhf.UHF method) mulliken_pop() (in module pyscf.scf.dhf) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.uhf.UHF method) mulliken_pop_meta_lowdin_ao() (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (pyscf.scf.hf.SCF method) mulliken_spin_pop() (in module pyscf.scf.uhf) (pyscf.scf.uhf.UHF method) mulliken_spin_pop_meta_lowdin_ao() (in module pyscf.scf.uhf) multi_grids_tasks() (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.multigrid.multigrid_pair) multi_grids_tasks_for_ke_cut() (in module pyscf.pbc.dft.multigrid.multigrid) multi_grids_tasks_for_rcut() (in module pyscf.pbc.dft.multigrid.multigrid) multi_state() (in module pyscf.mcpdft.mspdft) multigrid() (in module pyscf.pbc.dft.multigrid.multigrid) multigrid_fftdf() (in module pyscf.pbc.dft.multigrid.multigrid) multigrid_numint() (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.scf.hf.SCF method) (pyscf.scf.hf.SCF method) MultiGridNumInt (class in pyscf.pbc.dft.multigrid.multigrid) (class in pyscf.pbc.dft.multigrid.multigrid_pair) multiplication_table (pyscf.pbc.symm.group.FiniteGroup property) multiplicity (pyscf.gto.mole.MoleBase property) multipoles() (in module pyscf.symm.sph) multipoles1() (in module pyscf.solvent.grad.ddcosmo_grad) MultiStateMCPDFTSolver (class in pyscf.mcpdft) mura_knowles() (in module pyscf.dft.radi) murray() (in module pyscf.dft.radi)

N

nac_csf() (in module pyscf.nac.sacasscf) (pyscf.nac.sacasscf.NonAdiabaticCouplings method) nac_method() (pyscf.mcscf.addons.StateAverageMCSCF method) nac_model() (in module pyscf.nac.mspdft) (pyscf.nac.mspdft.NonAdiabaticCouplings method) NACs() (pyscf.mcscf.addons.StateAverageMCSCF method) naive_sasa() (in module pyscf.solvent.smd_experiment) nao (pyscf.gto.mole.MoleBase property) nao() (in module pyscf.lo.nao) nao_2c() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) nao_2c_range() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) nao_cart() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) nao_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) nao_nr_range() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) natm (pyscf.gto.mole.MoleBase property) natorb (pyscf.mcscf.casci.CASBase attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) naux (pyscf.agf2.aux_space.AuxiliarySpace property) nbas (pyscf.gto.mole.MoleBase property) ncore (pyscf.mcscf.casci.CASBase property) (pyscf.mcscf.ucasci.UCASBase property) ndarray_pointer_2d() (in module pyscf.lib.numpy_helper) ndim (pyscf.pbc.lib.ktensor.KsymmArray property) ndpointer() (in module pyscf.lib.misc) nea() (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) nee() (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) needs_laplacian (pyscf.dft.libxc.XCFunctionalCache property) needs_laplacian() (in module pyscf.dft.libxc) neighbor_list_to_ndarray() (in module pyscf.pbc.gto.neighborlist) NeighborListOpt (class in pyscf.pbc.gto.neighborlist) nelec (pyscf.gto.mole.MoleBase property) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS property) (pyscf.pbc.gto.cell.Cell property) (pyscf.pbc.scf.krohf.KROHF property) (pyscf.pbc.scf.kuhf.KUHF property) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF property) (pyscf.pbc.scf.rohf.ROHF property) (pyscf.pbc.scf.uhf.UHF property) (pyscf.scf.rohf.ROHF property) (pyscf.scf.uhf.UHF property) nelectron (pyscf.gto.mole.MoleBase property) nelectron_alpha (pyscf.scf.rohf.ROHF property) (pyscf.scf.uhf.UHF property) nested_to_vector() (in module pyscf.pbc.cc.kccsd_rhf) NEVPT (class in pyscf.mrpt.nevpt2) new_logger() (in module pyscf.lib.logger) newton() (in module pyscf.mcscf) (in module pyscf.pbc.scf.newton_ah) (in module pyscf.scf) (in module pyscf.soscf.newton_ah) (in module pyscf.x2c.newton_ah) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.SCF method) ngrids (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt property) nimgs (pyscf.pbc.gto.cell.Cell property) nip() (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) nis (pyscf.grad.mspdft.Gradients property) nkpts (pyscf.pbc.adc.kadc_rhf.RADC property) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA property) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE property) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP property) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA property) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE property) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP property) (pyscf.pbc.cc.kccsd.GCCSD property) (pyscf.pbc.cc.kccsd_rhf.RCCSD property) (pyscf.pbc.cc.kccsd_uhf.KUCCSD property) (pyscf.pbc.ci.kcis_rhf.KCIS property) (pyscf.pbc.lib.kpts.KPoints property) nkpts_ibz (pyscf.pbc.lib.kpts.KPoints property) nlc_coeff (pyscf.dft.libxc.XCFunctionalCache property) nlc_coeff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.LibXCMixin method) nmo (pyscf.agf2.ragf2.RAGF2 property) (pyscf.agf2.uagf2.UAGF2 property) (pyscf.cc.ccsd.CCSDBase property) (pyscf.cc.momgfccsd.MomGFCCSD property) (pyscf.cc.uccsd_slow.UCCSD property) (pyscf.ci.cisd.CISD property) (pyscf.gw.gw_ac.GWAC property) (pyscf.gw.gw_cd.GWCD property) (pyscf.gw.gw_exact.GWExact property) (pyscf.gw.ugw_ac.UGWAC property) (pyscf.mp.mp2.MP2Base property) (pyscf.pbc.adc.kadc_rhf.RADC property) (pyscf.pbc.ci.kcis_rhf.KCIS property) (pyscf.pbc.gw.krgw_ac.KRGWAC property) (pyscf.pbc.gw.krgw_cd.KRGWCD property) (pyscf.pbc.gw.kugw_ac.KUGWAC property) nocc (pyscf.agf2.ragf2.RAGF2 property) (pyscf.agf2.uagf2.UAGF2 property) (pyscf.cc.ccsd.CCSDBase property) (pyscf.cc.momgfccsd.MomGFCCSD property) (pyscf.cc.uccsd_slow.UCCSD property) (pyscf.ci.cisd.CISD property) (pyscf.gw.gw_ac.GWAC property) (pyscf.gw.gw_cd.GWCD property) (pyscf.gw.gw_exact.GWExact property) (pyscf.gw.ugw_ac.UGWAC property) (pyscf.mp.mp2.MP2Base property) (pyscf.pbc.adc.kadc_rhf.RADC property) (pyscf.pbc.ci.kcis_rhf.KCIS property) (pyscf.pbc.gw.krgw_ac.KRGWAC property) (pyscf.pbc.gw.krgw_cd.KRGWCD property) (pyscf.pbc.gw.kugw_ac.KUGWAC property) NonAdiabaticCouplings (class in pyscf.nac.mspdft) (class in pyscf.nac.sacasscf) normalize_dm_() (in module pyscf.pbc.scf.hf) note() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) NPArrayWithTag (class in pyscf.lib.numpy_helper) npgto_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) nphys (pyscf.agf2.aux_space.AuxiliarySpace property) nr_fxc() (in module pyscf.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method)

nr_gks_fxc() (pyscf.dft.numint2c.NumInt2C method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) nr_gks_vxc() (pyscf.dft.numint2c.NumInt2C method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) nr_nlc_vxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_rks() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.multigrid.multigrid_pair) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_rks_fxc (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) nr_rks_fxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_rks_fxc_st (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) nr_rks_fxc_st() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_rks_vxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.numint) nr_sap() (pyscf.dft.numint.NumInt method) nr_sap_vxc() (in module pyscf.dft.numint) (pyscf.dft.numint.NumInt method) nr_uks() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.multigrid.multigrid_pair) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_uks_fxc (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) nr_uks_fxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_uks_vxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.numint) nr_vxc() (in module pyscf.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.numint2c.NumInt2C method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.numint2c.NumInt2C method) nrange() (in module pyscf.agf2.mpi_helper) nroots (pyscf.tdscf.rhf.TDBase property) nstates (pyscf.ci.cisd.CISD property) (pyscf.fci.direct_spin1.FCIBase property) (pyscf.tdscf.rhf.TDBase attribute) ntasks (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) nuc_grad_method() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.uccsd.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.dft.gks.GKS method) (pyscf.dft.gks_symm.GKS method) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.rkspu.RKSpU method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.dft.ukspu.UKSpU method) (pyscf.mcscf.addons.StateAverageMCSCF method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krkspu.KRKSpU method) (pyscf.pbc.dft.kukspu.KUKSpU method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.qmmm.itrf.QMMMSCF method) (pyscf.qmmm.pbc.itrf.QMMMSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.ddpcm.ddPCM method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) (pyscf.tdscf.rhf.TDBase method) (pyscf.x2c.tdscf.TDBase method) (pyscf.x2c.x2c.SCF method) num_threads() (in module pyscf.lib.misc) NumInt (class in pyscf.dft.numint) (class in pyscf.pbc.dft.numint) (in module pyscf.pbc.dft.multigrid.multigrid) NumInt2C (class in pyscf.dft.numint2c) (class in pyscf.pbc.dft.numint2c) NVTBerendson (class in pyscf.md.integrators) nwchem_prune() (in module pyscf.dft.gen_grid)

O

obj_by_id() (pyscf.dft.libxc.XCFunctionalCache method) offset_2c_by_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) offset_ao_by_atom() (pyscf.gto.mole.MoleBase method) offset_nr_by_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) OIndexList (class in pyscf.fci.cistring) omatcopy() (in module pyscf.lib.numpy_helper) omega (pyscf.dft.numint.LibXCMixin attribute) (pyscf.dft.rks.KohnShamDFT property) (pyscf.gto.mole.MoleBase property) omnimethod (class in pyscf.lib.misc) opt (pyscf.scf.hf.SCF property) optimize() (in module pyscf.geomopt) (in module pyscf.pbc.geomopt) optimize_contraction() (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_nwchem) optimizer() (pyscf.grad.rhf.GradientsBase method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.grad.rhf.GradientsBase method) orb_dims (pyscf.gw.gw_slow.AbstractIMDS attribute) (pyscf.pbc.gw.kgw_slow_supercell.IMDS attribute) orb_prec() (pyscf.grad.sacasscf.SACASLagPrec method) orbgrad_from_Gamma() (in module pyscf.mp.dfmp2_native) orbital() (in module pyscf.tools.chgcar) (in module pyscf.tools.cubegen)

orbital_coeff() (in module pyscf.tools.molden) OrbitalLocalizer (class in pyscf.lo.boys) orbsym (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS property) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS property) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF property) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF property) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF property) (pyscf.scf.ghf_symm.SymAdaptedGHF property) (pyscf.scf.hf_symm.SymAdaptedRHF property) (pyscf.scf.hf_symm.SymAdaptedROHF property) (pyscf.scf.uhf_symm.SymAdaptedUHF property) order (pyscf.pbc.symm.group.FiniteGroup property) order_ao_index() (in module pyscf.tools.molden) original_becke() (in module pyscf.dft.gen_grid) orth_ao() (in module pyscf.lo.orth) oscillator_strength() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) otfnal (class in pyscf.mcpdft.otfnal) output (pyscf.gto.mole.MoleBase attribute) overlap() (in module pyscf.ci.cisd) (in module pyscf.ci.ucisd) (in module pyscf.fci.addons) overwrite_mro() (in module pyscf.lib.misc)

P

p6() (in module pyscf.cc.ccsd_t_rdm_slow) (in module pyscf.cc.uccsd_t_rdm) pack() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) pack_casdm2() (in module pyscf.grad.mcpdft) pack_tril() (in module pyscf.lib.numpy_helper) pack_uniq_var() (in module pyscf.scf.hf) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.mspdft.MSPDFTLagPrec method) (pyscf.grad.sacasscf.Gradients method) (pyscf.grad.sacasscf.SACASLagPrec method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.soscf.ciah.CIAHOptimizerMixin method) padded_mo_coeff() (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kump2) padded_mo_energy() (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kump2) padding_k_idx() (in module pyscf.pbc.mp.kmp2) (in module pyscf.pbc.mp.kump2) pade_thiele() (in module pyscf.gw.gw_ac) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.kugw_ac) parallel_vectors() (in module pyscf.symm.geom) parity() (in module pyscf.fci.cistring) parse() (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_bfd_pp) (in module pyscf.gto.basis.parse_cp2k) (in module pyscf.gto.basis.parse_cp2k_pp) (in module pyscf.gto.basis.parse_gaussian) (in module pyscf.gto.basis.parse_molpro) (in module pyscf.gto.basis.parse_nwchem) (in module pyscf.gto.basis.parse_nwchem_ecp) (in module pyscf.tools.molden) parse_dft() (in module pyscf.scf.dispersion) parse_disp() (in module pyscf.scf.dispersion) parse_ecp() (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_bfd_pp) (in module pyscf.gto.basis.parse_nwchem) parse_xc() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) parse_xc_name() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) partial_cholesky_orth_() (in module pyscf.scf.addons) partial_hess_elec() (in module pyscf.df.hessian.rhf) (in module pyscf.df.hessian.rks) (in module pyscf.df.hessian.uhf) (in module pyscf.df.hessian.uks) (in module pyscf.hessian.rhf) (in module pyscf.hessian.rks) (in module pyscf.hessian.uhf) (in module pyscf.hessian.uks) (pyscf.df.hessian.rhf.Hessian method) (pyscf.df.hessian.rks.Hessian method) (pyscf.df.hessian.uhf.Hessian method) (pyscf.df.hessian.uks.Hessian method) (pyscf.hessian.rhf.Hessian method) (pyscf.hessian.rks.Hessian method) (pyscf.hessian.uhf.Hessian method) (pyscf.hessian.uks.Hessian method) particle_mesh_ewald() (in module pyscf.pbc.gto.ewald_methods) particle_mesh_ewald_nuc_grad() (in module pyscf.pbc.gto.ewald_methods) PBC2DIntegralsWarning pbc_eval_ao() (pyscf.pbc.gto.cell.Cell method) pbc_eval_gto() (in module pyscf.pbc.gto.eval_gto) (pyscf.pbc.gto.cell.Cell method) pbc_intor() (pyscf.pbc.gto.cell.Cell method) PBCX2CHelper (class in pyscf.pbc.x2c.sfx2c1e) PCM (class in pyscf.solvent.pcm) PCM() (in module pyscf.solvent) pcm_for_casci() (in module pyscf.solvent.pcm) pcm_for_casscf() (in module pyscf.solvent.pcm) pcm_for_post_scf() (in module pyscf.solvent.pcm) pcm_for_scf() (in module pyscf.solvent.pcm) PE() (in module pyscf.solvent) perturbed_ccsd_kernel() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) PGElement (class in pyscf.pbc.symm.group) pgf_rcut() (in module pyscf.pbc.gto.cell) Pi_deriv (pyscf.mcpdft.otfnal.ftransfnal property) (pyscf.mcpdft.otfnal.otfnal attribute) pick_real_eigs() (in module pyscf.lib.linalg_helper) picture_change() (pyscf.x2c.sfx2c1e.SpinFreeX2CHelper method) (pyscf.x2c.x2c.SpinOrbitalX2CHelper method) (pyscf.x2c.x2c.X2CHelperBase method) Pipek (in module pyscf.lo.pipek) Pipek() (in module pyscf.lo.ibo) PipekMezey (class in pyscf.lo.pipek) PipekMezey() (in module pyscf.lo.ibo) PipekMezey_stability_jacobi() (in module pyscf.lo.pipek_jacobi) pivoted_cholesky() (in module pyscf.lib.scipy_helper) pivoted_cholesky_python() (in module pyscf.lib.scipy_helper) plot_call_history() (pyscf.gw.gw_slow.LoggingFunction method) PM (in module pyscf.lo.pipek) PM() (in module pyscf.lo.ibo) PointGroup (class in pyscf.pbc.symm.group) PointGroupSymmetryError pop() (pyscf.scf.hf.SCF method) pop_method (pyscf.lo.pipek.PipekMezey attribute) positive_eig_threshold (pyscf.tdscf.rhf.TDBase attribute) post_kernel() (pyscf.lib.misc.StreamObject method) prange() (in module pyscf.agf2.mpi_helper) (in module pyscf.ao2mo.nrr_outcore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) (in module pyscf.lib.misc) (in module pyscf.mcscf.df) (in module pyscf.mcscf.mc_ao2mo) (pyscf.agf2.dfragf2.DF method) (pyscf.df.df.DF method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) prange_split() (in module pyscf.lib.misc) prange_tril() (in module pyscf.lib.misc) pre_kernel() (pyscf.lib.misc.StreamObject method) pre_orth_ao() (in module pyscf.lo.orth) pre_orth_ao_atm_scf() (in module pyscf.lo.orth) pre_orth_project_ano() (in module pyscf.lo.orth) precision (pyscf.pbc.gto.cell.Cell attribute) precompute_exx() (in module pyscf.pbc.tools.pbc) predefined_auxbasis() (in module pyscf.df.addons) prenao() (in module pyscf.lo.nao) print_mo_energy_occ() (in module pyscf.pbc.tools.print_funcs) print_mo_energy_occ_kpts() (in module pyscf.pbc.tools.print_funcs) print_XC_CODES() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) ProcessRuntimeError ProcessWithReturnValue (class in pyscf.lib.misc) project_Aop() (pyscf.df.grad.mcpdft.Gradients method) (pyscf.grad.mcpdft.Gradients method) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.sacasscf.Gradients method) project_chi() (pyscf.pbc.symm.group.FiniteGroup method) project_dm_k2k() (in module pyscf.pbc.scf.addons) project_dm_nr2nr() (in module pyscf.scf.addons) project_dm_nr2r() (in module pyscf.scf.addons) project_dm_r2r() (in module pyscf.scf.addons) project_init_guess() (in module pyscf.mcscf.addons) project_init_guess_old() (in module pyscf.mcscf.addons) project_mo_nr2nr() (in module pyscf.pbc.scf.addons) (in module pyscf.scf.addons) project_mo_nr2r() (in module pyscf.scf.addons) project_mo_r2r() (in module pyscf.scf.addons) project_mol() (in module pyscf.soscf.newton_ah) project_to_atomic_orbitals() (in module pyscf.lo.orth) projG_li() (in module pyscf.pbc.gto.pseudo.pp) prune() (pyscf.dft.gen_grid.Grids static method) prune_by_density_() (pyscf.dft.gen_grid.Grids method) prune_small_rho_grids_() (in module pyscf.dft.rks) (in module pyscf.pbc.dft.rks) pspace() (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver static method) (pyscf.fci.fci_dhf_slow.FCISolver method) pspace_size (pyscf.fci.direct_spin0_symm.FCISolver attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.fci.direct_spin1_symm.FCISolver attribute) push_Av() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) push_err_vec() (pyscf.lib.diis.DIIS method) push_vec() (pyscf.lib.diis.DIIS method) put() (pyscf.pbc.lib.kpts_helper.VectorComposer method) pw_loop() (pyscf.pbc.df.aft.AFTDFMixin method) pyscf module pyscf.adc module pyscf.adc.dfadc module pyscf.adc.radc module pyscf.adc.radc_amplitudes module pyscf.adc.radc_ao2mo module pyscf.adc.radc_ea module pyscf.adc.radc_ee module pyscf.adc.radc_ip module pyscf.adc.radc_ip_cvs module pyscf.adc.uadc module pyscf.adc.uadc_amplitudes module pyscf.adc.uadc_ao2mo module pyscf.adc.uadc_ea module pyscf.adc.uadc_ee module pyscf.adc.uadc_ip module pyscf.adc.uadc_ip_cvs module pyscf.agf2 module pyscf.agf2.aux_space module pyscf.agf2.chempot module pyscf.agf2.chkfile module pyscf.agf2.dfragf2 module pyscf.agf2.dfuagf2 module pyscf.agf2.mpi_helper module pyscf.agf2.ragf2 module pyscf.agf2.ragf2_slow module pyscf.agf2.uagf2 module pyscf.agf2.uagf2_slow module pyscf.ao2mo module pyscf.ao2mo.addons module pyscf.ao2mo.incore module pyscf.ao2mo.nrr_outcore module pyscf.ao2mo.outcore module pyscf.ao2mo.r_outcore module pyscf.ao2mo.semi_incore module pyscf.cc module pyscf.cc.addons module pyscf.cc.bccd module pyscf.cc.ccd module pyscf.cc.ccsd module pyscf.cc.ccsd_lambda module pyscf.cc.ccsd_rdm module pyscf.cc.ccsd_rdm_slow module pyscf.cc.ccsd_t module pyscf.cc.ccsd_t_lambda module pyscf.cc.ccsd_t_lambda_slow module pyscf.cc.ccsd_t_rdm module pyscf.cc.ccsd_t_rdm_slow module pyscf.cc.ccsd_t_slow module pyscf.cc.dfccsd module pyscf.cc.dfuccsd module pyscf.cc.eom_gccsd module pyscf.cc.eom_rccsd module pyscf.cc.eom_uccsd module pyscf.cc.gccsd module pyscf.cc.gccsd_lambda module pyscf.cc.gccsd_rdm module pyscf.cc.gccsd_t module pyscf.cc.gccsd_t_lambda module pyscf.cc.gccsd_t_rdm module pyscf.cc.gccsd_t_slow module pyscf.cc.gintermediates module pyscf.cc.momgfccsd module pyscf.cc.qcisd module pyscf.cc.qcisd_slow module pyscf.cc.qcisd_t module pyscf.cc.qcisd_t_slow module pyscf.cc.rccsd module pyscf.cc.rccsd_lambda module pyscf.cc.rccsd_slow module pyscf.cc.rintermediates module pyscf.cc.uccsd module pyscf.cc.uccsd_lambda module pyscf.cc.uccsd_rdm module pyscf.cc.uccsd_slow module pyscf.cc.uccsd_t module pyscf.cc.uccsd_t_lambda module pyscf.cc.uccsd_t_rdm module pyscf.cc.uccsd_t_slow module pyscf.cc.uintermediates module pyscf.cc.uintermediates_slow module pyscf.ci module pyscf.ci.addons module pyscf.ci.cisd module pyscf.ci.gcisd module pyscf.ci.ucisd module pyscf.data module pyscf.data.elements module pyscf.data.gyro module pyscf.data.nist module pyscf.data.nucprop module pyscf.data.radii module pyscf.df module pyscf.df.addons module pyscf.df.autoaux module pyscf.df.df module pyscf.df.df_jk module pyscf.df.grad module pyscf.df.grad.casdm2_util module pyscf.df.grad.casscf module pyscf.df.grad.lpdft module pyscf.df.grad.mcpdft module pyscf.df.grad.mspdft 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 pyscf.df.hessian module pyscf.df.hessian.rhf module pyscf.df.hessian.rks module pyscf.df.hessian.uhf module pyscf.df.hessian.uks module pyscf.df.incore module pyscf.df.outcore module pyscf.df.r_incore module pyscf.dft module pyscf.dft.dft_parser module pyscf.dft.dks module pyscf.dft.gen_grid module pyscf.dft.gks module pyscf.dft.gks_symm module pyscf.dft.LebedevGrid module pyscf.dft.libxc module pyscf.dft.numint module pyscf.dft.numint2c module pyscf.dft.r_numint module pyscf.dft.radi module pyscf.dft.rks module pyscf.dft.rks_symm module pyscf.dft.rkspu module pyscf.dft.roks module pyscf.dft.sap module pyscf.dft.sap_data module pyscf.dft.uks module pyscf.dft.uks_symm module pyscf.dft.ukspu module pyscf.dft.xc module pyscf.dft.xc.utils module pyscf.dft.xc_deriv module pyscf.dft.xcfun module pyscf.eph module pyscf.eph.eph_fd module pyscf.eph.rhf module pyscf.eph.rks module pyscf.eph.uhf module pyscf.eph.uks module pyscf.fci module pyscf.fci.addons module pyscf.fci.cistring module pyscf.fci.direct_ep module pyscf.fci.direct_nosym module pyscf.fci.direct_spin0 module pyscf.fci.direct_spin0_symm module pyscf.fci.direct_spin1 module pyscf.fci.direct_spin1_cyl_sym module pyscf.fci.direct_spin1_symm module pyscf.fci.direct_uhf module pyscf.fci.fci_dhf_slow module pyscf.fci.fci_slow module pyscf.fci.rdm module pyscf.fci.selected_ci module pyscf.fci.selected_ci_slow module pyscf.fci.selected_ci_spin0 module pyscf.fci.selected_ci_spin0_symm module pyscf.fci.selected_ci_symm module pyscf.fci.spin_op module pyscf.geomopt module pyscf.geomopt.addons module, [1] pyscf.grad module pyscf.grad.casci module pyscf.grad.casscf module pyscf.grad.ccsd module pyscf.grad.ccsd_slow module pyscf.grad.ccsd_t module pyscf.grad.ccsd_t_slow module pyscf.grad.cisd module pyscf.grad.cmspdft module pyscf.grad.dhf module pyscf.grad.dispersion module pyscf.grad.lagrange module pyscf.grad.lpdft module pyscf.grad.mcpdft module pyscf.grad.mp2 module pyscf.grad.mspdft module pyscf.grad.rhf module pyscf.grad.rks module pyscf.grad.rkspu module pyscf.grad.rohf module pyscf.grad.roks module pyscf.grad.sacasscf module pyscf.grad.tdrhf module pyscf.grad.tdrks module pyscf.grad.tduhf module pyscf.grad.tduks module pyscf.grad.uccsd module pyscf.grad.uccsd_t module pyscf.grad.ucisd module pyscf.grad.uhf module pyscf.grad.uks module pyscf.grad.ukspu module pyscf.grad.ump2 module pyscf.gto module pyscf.gto.basis module 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 pyscf.gto.cmd_args module pyscf.gto.ecp module pyscf.gto.eval_gto module pyscf.gto.ft_ao module pyscf.gto.mole module pyscf.gto.moleintor module pyscf.gto.pp_int module pyscf.gw module pyscf.gw.gw_ac module pyscf.gw.gw_cd module pyscf.gw.gw_exact module pyscf.gw.gw_slow module pyscf.gw.rpa module pyscf.gw.ugw_ac module pyscf.gw.urpa module pyscf.hessian module pyscf.hessian.dispersion module pyscf.hessian.rhf module pyscf.hessian.rks module pyscf.hessian.thermo module pyscf.hessian.uhf module pyscf.hessian.uks module pyscf.lib module pyscf.lib.chkfile module pyscf.lib.diis module pyscf.lib.exceptions module pyscf.lib.linalg_helper module pyscf.lib.logger module pyscf.lib.misc module

pyscf.lib.numpy_helper module pyscf.lib.parameters module pyscf.lib.scipy_helper module pyscf.lo module pyscf.lo.boys module pyscf.lo.cholesky module pyscf.lo.edmiston module pyscf.lo.iao module pyscf.lo.ibo module pyscf.lo.nao module pyscf.lo.orth module pyscf.lo.pipek module pyscf.lo.pipek_jacobi module pyscf.lo.vvo module pyscf.mcpdft module pyscf.mcpdft.chkfile module pyscf.mcpdft.cmspdft module pyscf.mcpdft.lpdft module pyscf.mcpdft.mcpdft module pyscf.mcpdft.mspdft module pyscf.mcpdft.otfnal module pyscf.mcpdft.otpd module pyscf.mcpdft.pdft_eff module pyscf.mcpdft.pdft_feff module pyscf.mcpdft.pdft_veff module pyscf.mcpdft.tfnal_derivs module pyscf.mcpdft.xmspdft module pyscf.mcscf module pyscf.mcscf.addons module pyscf.mcscf.apc module pyscf.mcscf.avas module pyscf.mcscf.casci module pyscf.mcscf.casci_symm module pyscf.mcscf.chkfile module pyscf.mcscf.df module pyscf.mcscf.dmet_cas module pyscf.mcscf.mc1step module pyscf.mcscf.mc1step_symm module pyscf.mcscf.mc2step module pyscf.mcscf.mc_ao2mo module pyscf.mcscf.newton_casscf module pyscf.mcscf.newton_casscf_symm module pyscf.mcscf.PiOS module pyscf.mcscf.ucasci module pyscf.mcscf.umc1step module pyscf.mcscf.umc2step module pyscf.mcscf.umc_ao2mo module pyscf.md module pyscf.md.distributions module pyscf.md.integrators module pyscf.mp module pyscf.mp.dfgmp2 module pyscf.mp.dfmp2 module pyscf.mp.dfmp2_native module pyscf.mp.dfmp2_slow module pyscf.mp.dfump2 module pyscf.mp.dfump2_native module pyscf.mp.dfump2_slow module pyscf.mp.gmp2 module pyscf.mp.mp2 module pyscf.mp.mp2f12_slow module pyscf.mp.ump2 module pyscf.mrpt module pyscf.mrpt.nevpt2 module pyscf.nac module pyscf.nac.mspdft module pyscf.nac.sacasscf module pyscf.pbc module pyscf.pbc.adc module 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 pyscf.pbc.ao2mo module pyscf.pbc.ao2mo.eris module pyscf.pbc.cc module 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 pyscf.pbc.ci module pyscf.pbc.ci.cisd module pyscf.pbc.ci.kcis_rhf module pyscf.pbc.df module 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 pyscf.pbc.dft module 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.multigrid.multigrid module pyscf.pbc.dft.multigrid.multigrid_pair module pyscf.pbc.dft.multigrid.pp module pyscf.pbc.dft.multigrid.utils 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 pyscf.pbc.eph module pyscf.pbc.eph.eph_fd module pyscf.pbc.geomopt module pyscf.pbc.grad module pyscf.pbc.grad.krhf module pyscf.pbc.grad.krks module pyscf.pbc.grad.krks_stress module pyscf.pbc.grad.krkspu module pyscf.pbc.grad.kuhf module pyscf.pbc.grad.kuks module pyscf.pbc.grad.kuks_stress module pyscf.pbc.grad.kukspu module pyscf.pbc.grad.rhf module pyscf.pbc.grad.rks module pyscf.pbc.grad.rks_stress module pyscf.pbc.grad.uhf module pyscf.pbc.grad.uks module pyscf.pbc.grad.uks_stress module pyscf.pbc.gto module pyscf.pbc.gto.basis module pyscf.pbc.gto.basis.split_BASIS_MOLOPT module pyscf.pbc.gto.basis.split_GTH_BASIS_SETS module pyscf.pbc.gto.basis.split_HFX_BASIS module pyscf.pbc.gto.cell module pyscf.pbc.gto.ecp module pyscf.pbc.gto.eval_gto module pyscf.pbc.gto.ewald_methods module pyscf.pbc.gto.neighborlist module pyscf.pbc.gto.pseudo module pyscf.pbc.gto.pseudo.pp module pyscf.pbc.gto.pseudo.pp_int module pyscf.pbc.gto.pseudo.split_GTH_POTENTIALS module pyscf.pbc.gw module pyscf.pbc.gw.gw_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 pyscf.pbc.lib module 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 pyscf.pbc.mp module 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 pyscf.pbc.mpicc module pyscf.pbc.mpicc.mpi_kpoint_helper module pyscf.pbc.mpitools module pyscf.pbc.scf module 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 pyscf.pbc.symm module pyscf.pbc.symm.basis module pyscf.pbc.symm.geom module pyscf.pbc.symm.group module pyscf.pbc.symm.space_group module pyscf.pbc.symm.symmetry module pyscf.pbc.symm.tables module pyscf.pbc.tddft module pyscf.pbc.tdscf module pyscf.pbc.tdscf.krhf module pyscf.pbc.tdscf.krks module pyscf.pbc.tdscf.kuhf module pyscf.pbc.tdscf.kuks module pyscf.pbc.tdscf.rhf module pyscf.pbc.tdscf.rks module pyscf.pbc.tdscf.uhf module pyscf.pbc.tdscf.uks module pyscf.pbc.tools module 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.tril module pyscf.pbc.x2c module pyscf.pbc.x2c.sfx2c1e module pyscf.pbc.x2c.x2c1e module pyscf.post_scf module pyscf.qmmm module pyscf.qmmm.itrf module pyscf.qmmm.mm_mole module pyscf.qmmm.pbc module pyscf.qmmm.pbc.itrf module pyscf.qmmm.pbc.mm_mole module pyscf.scf module pyscf.scf.addons module pyscf.scf.atom_hf module pyscf.scf.atom_hf_pp module pyscf.scf.atom_ks module pyscf.scf.chkfile module pyscf.scf.cphf module pyscf.scf.dhf module pyscf.scf.diis module pyscf.scf.dispersion module pyscf.scf.ghf module pyscf.scf.ghf_symm module pyscf.scf.hf module pyscf.scf.hf_symm module pyscf.scf.jk module pyscf.scf.rohf module pyscf.scf.stability module pyscf.scf.stability_slow module pyscf.scf.ucphf module pyscf.scf.uhf module pyscf.scf.uhf_symm module pyscf.sgx module pyscf.sgx.sgx module pyscf.sgx.sgx_jk module pyscf.solvent module pyscf.solvent.cosmors module pyscf.solvent.ddcosmo module pyscf.solvent.ddpcm module pyscf.solvent.grad module pyscf.solvent.grad.ddcosmo_grad module pyscf.solvent.grad.ddcosmo_tdscf_grad module pyscf.solvent.grad.pcm module pyscf.solvent.grad.smd module pyscf.solvent.hessian module pyscf.solvent.hessian.pcm module pyscf.solvent.hessian.smd module pyscf.solvent.hessian.smd_experiment module pyscf.solvent.pcm module pyscf.solvent.smd module pyscf.solvent.smd_experiment module pyscf.soscf module pyscf.soscf.ciah module pyscf.soscf.newton_ah module pyscf.symm module pyscf.symm.addons module pyscf.symm.basis module pyscf.symm.cg module pyscf.symm.Dmatrix module pyscf.symm.geom module pyscf.symm.param module pyscf.symm.sph module pyscf.tddft module pyscf.tdscf module pyscf.tdscf.dhf module pyscf.tdscf.dks module pyscf.tdscf.ghf module pyscf.tdscf.gks module pyscf.tdscf.rhf module pyscf.tdscf.rks module pyscf.tdscf.uhf module pyscf.tdscf.uks module pyscf.tools module pyscf.tools.c60struct module pyscf.tools.chgcar module pyscf.tools.chkfile_util module pyscf.tools.cubegen module pyscf.tools.dump_mat module pyscf.tools.fcidump module pyscf.tools.finite_diff module pyscf.tools.mo_mapping module pyscf.tools.molden module pyscf.tools.qcschema module pyscf.tools.ring module pyscf.tools.wfn_format module pyscf.x2c module pyscf.x2c.dft module pyscf.x2c.newton_ah module pyscf.x2c.sfx2c1e module pyscf.x2c.sfx2c1e_grad module pyscf.x2c.sfx2c1e_hess module pyscf.x2c.stability module pyscf.x2c.tdscf module pyscf.x2c.x2c module

Q

QCISD (class in pyscf.cc.qcisd) (class in pyscf.cc.qcisd_slow) QCISD() (in module pyscf.cc) (in module pyscf.ci) qcisd() (pyscf.cc.qcisd_slow.QCISD method) QCISD() (pyscf.scf.hf.SCF method) qcisd_t() (pyscf.cc.qcisd.QCISD method) (pyscf.cc.qcisd_slow.QCISD method) qindex (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder property) QMMM (class in pyscf.qmmm.itrf) (class in pyscf.qmmm.pbc.itrf) QMMM() (pyscf.scf.hf.SCF method) qmmm_for_scf() (in module pyscf.qmmm.itrf) (in module pyscf.qmmm.pbc.itrf) qmmm_grad_for_scf() (in module pyscf.qmmm.itrf) (in module pyscf.qmmm.pbc.itrf)

QMMMGrad (class in pyscf.qmmm.itrf) (class in pyscf.qmmm.pbc.itrf) QMMMPostSCF (class in pyscf.qmmm.itrf) QMMMSCF (class in pyscf.qmmm.itrf) (class in pyscf.qmmm.pbc.itrf) qmo_coeff (pyscf.agf2.ragf2.RAGF2 property) (pyscf.agf2.uagf2.UAGF2 property) qmo_energy (pyscf.agf2.ragf2.RAGF2 property) (pyscf.agf2.uagf2.UAGF2 property) qmo_occ (pyscf.agf2.ragf2.RAGF2 property) (pyscf.agf2.uagf2.UAGF2 property) quad_moment() (in module pyscf.scf.hf) (pyscf.scf.hf.SCF method) quasiparticle_eq() (pyscf.gw.gw_slow.AbstractIMDS method) quite_run (class in pyscf.lib.misc)

R

r2a() (pyscf.pbc.symm.space_group.SPGElement method) r2b() (pyscf.pbc.symm.space_group.SPGElement method) r2edge() (in module pyscf.tools.c60struct) r3() (in module pyscf.cc.ccsd_t_slow) r4() (in module pyscf.cc.uccsd_t_rdm) r6() (in module pyscf.cc.ccsd_t_rdm_slow) (in module pyscf.cc.uccsd_t_rdm) r_e1() (in module pyscf.ao2mo.nrr_outcore) r_fxc() (in module pyscf.dft.r_numint) (pyscf.dft.r_numint.RNumInt method) r_get_jk() (in module pyscf.df.df_jk) r_vxc() (in module pyscf.dft.r_numint) (pyscf.dft.r_numint.RNumInt method) RADC (class in pyscf.adc.radc) (class in pyscf.pbc.adc.kadc_rhf) RADC() (in module pyscf.adc) RADCEA (class in pyscf.adc.radc_ea) (class in pyscf.pbc.adc.kadc_rhf_ea) RADCEE (class in pyscf.adc.radc_ee) RADCIP (class in pyscf.adc.radc_ip) (class in pyscf.pbc.adc.kadc_rhf_ip) RADCIPCVS (class in pyscf.adc.radc_ip_cvs) radi_method() (pyscf.dft.gen_grid.Grids static method) radii_adjust() (pyscf.dft.gen_grid.Grids static method) RAGF2 (class in pyscf.agf2.ragf2) (class in pyscf.agf2.ragf2_slow) RAGF2() (in module pyscf.agf2) range_coulomb() (pyscf.df.df.DF method) (pyscf.pbc.df.aft.AFTDFMixin method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) RangeSeparatedJKBuilder (class in pyscf.pbc.scf.rsjk) RangeSeparationJKBuilder (in module pyscf.pbc.scf.rsjk) RCASCI() (in module pyscf.mcscf) RCASSCF() (in module pyscf.mcscf) RCCSD (class in pyscf.cc.dfccsd) (class in pyscf.cc.rccsd) (class in pyscf.cc.rccsd_slow) (class in pyscf.pbc.cc.ccsd) (class in pyscf.pbc.cc.kccsd_rhf) (in module pyscf.cc.ccsd) RCCSD() (in module pyscf.cc) (in module pyscf.pbc.cc) RCISD (class in pyscf.ci.cisd) (class in pyscf.pbc.ci.cisd) RCISD() (in module pyscf.ci) (in module pyscf.pbc.ci) rcut (pyscf.pbc.gto.cell.Cell property) rcut_by_shells() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) RDHF (class in pyscf.scf.dhf) RDKS (class in pyscf.dft.dks) read() (in module pyscf.tools.fcidump) (in module pyscf.tools.molden) (pyscf.lib.misc.capture_stdout method) (pyscf.tools.chgcar.CHGCAR method) (pyscf.tools.cubegen.Cube method) real2spinor() (in module pyscf.symm.sph) real2spinor_whole() (in module pyscf.symm.sph) real_freq_spectrum() (pyscf.agf2.aux_space.AuxiliarySpace method) (pyscf.agf2.aux_space.GreensFunction method) (pyscf.agf2.aux_space.SelfEnergy method) real_sph_vec() (in module pyscf.symm.sph) realRepresentation() (in module pyscf.pbc.lib.linalg_helper) reciprocal_vectors() (pyscf.pbc.gto.cell.Cell method) recreate_mol_obj() (in module pyscf.tools.qcschema) recreate_scf_obj() (in module pyscf.tools.qcschema) reduce() (in module pyscf.agf2.mpi_helper) reference_mol() (in module pyscf.lo.iao) reform_linkstr_index() (in module pyscf.fci.cistring) register_custom_functional_() (in module pyscf.dft.libxc) register_otfnal() (in module pyscf.mcpdft.otfnal) regularize_xt() (in module pyscf.solvent.ddcosmo) (in module pyscf.solvent.ddpcm) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.ddpcm.ddPCM method) regularize_xt1() (in module pyscf.solvent.grad.ddcosmo_grad) rel_cutoff (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt attribute) remove_dup() (in module pyscf.dft.xc.utils) (in module pyscf.lib.misc) remove_exp_basis() (in module pyscf.pbc.df.rsdf_helper) remove_high_l() (in module pyscf.tools.molden) remove_if() (in module pyscf.lib.misc) remove_linear_dep() (in module pyscf.scf.addons) remove_linear_dep_() (in module pyscf.scf.addons) remove_soscf() (in module pyscf.soscf.newton_ah) (pyscf.scf.hf.SCF method) remove_uncoupled() (pyscf.agf2.aux_space.AuxiliarySpace method) remove_zero() (in module pyscf.gto.basis.parse_nwchem) renormalize_eigenvectors() (in module pyscf.adc.radc_ea) (in module pyscf.adc.radc_ip) (in module pyscf.adc.radc_ip_cvs) (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (pyscf.adc.radc_ea.RADCEA method) (pyscf.adc.radc_ip.RADCIP method) (pyscf.adc.radc_ip_cvs.RADCIPCVS method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) reorder4irrep() (in module pyscf.fci.selected_ci_symm) reorder_dm12() (in module pyscf.fci.rdm) reorder_dm123() (in module pyscf.fci.rdm) reorder_dm1234() (in module pyscf.fci.rdm) reorder_eri() (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) reorder_rdm() (in module pyscf.fci.fci_dhf_slow) (in module pyscf.fci.fci_slow) (in module pyscf.fci.rdm) rep (pyscf.pbc.symm.group.Representation property) rep_to_chi() (pyscf.pbc.symm.group.Representation method) replace_class() (in module pyscf.lib.misc) repo_info() (in module pyscf.lib.misc) Representation (class in pyscf.pbc.symm.group) reset() (pyscf.agf2.dfragf2.DFRAGF2 method) (pyscf.agf2.dfuagf2.DFUAGF2 method) (pyscf.agf2.ragf2.RAGF2 method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.dfccsd.RCCSD method) (pyscf.cc.dfuccsd.UCCSD method) (pyscf.cc.eom_rccsd.EOM method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.df.df.DF method) (pyscf.dft.gen_grid.Grids method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.grad.rhf.GradientsBase method) (pyscf.gw.gw_exact.GWExact method) (pyscf.lib.misc.StreamObject method) (pyscf.mcpdft.otfnal.otfnal method) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.df.incore.Int3cBuilder method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.numint2c.KNumInt2C method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.grad.krhf.GradientsBase method) (pyscf.pbc.grad.krks.Gradients method) (pyscf.pbc.gto.neighborlist.NeighborListOpt method) (pyscf.pbc.lib.kpts.KPoints method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) (pyscf.pbc.symm.symmetry.Symmetry method) (pyscf.pbc.x2c.sfx2c1e.PBCX2CHelper method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.pcm.PCM method) (pyscf.solvent.smd.SMD method) (pyscf.tdscf.rhf.TDBase method) (pyscf.x2c.x2c.X2CHelperBase method)

restore() (in module pyscf.ao2mo.addons) (in module pyscf.lib.diis) (pyscf.lib.diis.DIIS method) restore_ao_character() (in module pyscf.lo.orth) restore_from_diis_() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSDBase method) RHF (class in pyscf.pbc.scf.hf) (class in pyscf.scf.hf) (class in pyscf.x2c.x2c) (in module pyscf.scf.dhf) (in module pyscf.scf.hf_symm) RHF() (in module pyscf.pbc.scf) (in module pyscf.scf) rhf_deriv_generator() (in module pyscf.eph.rhf) rhf_external() (in module pyscf.pbc.scf.stability) (in module pyscf.scf.stability) (in module pyscf.scf.stability_slow) rhf_internal() (in module pyscf.pbc.scf.stability) (in module pyscf.scf.stability) (in module pyscf.scf.stability_slow) rhf_stability() (in module pyscf.pbc.scf.stability) (in module pyscf.scf.stability) (in module pyscf.scf.stability_slow) RKS (class in pyscf.dft.rks) (class in pyscf.pbc.dft.rks) (class in pyscf.x2c.dft) (in module pyscf.dft.dks) (in module pyscf.dft.rks_symm) RKS() (in module pyscf.dft) (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) (in module pyscf.scf) RKSpU (class in pyscf.dft.rkspu) RKSpU() (in module pyscf.dft) RMP2 (class in pyscf.mp.mp2) (class in pyscf.pbc.mp.mp2) (in module pyscf.mp.dfmp2_native) RMP2() (in module pyscf.mp) (in module pyscf.pbc.mp) rmp2_densities_contribs() (in module pyscf.mp.dfmp2_native) rmsd() (in module pyscf.mcscf.PiOS) RNumInt (class in pyscf.dft.r_numint) ROHF (class in pyscf.pbc.scf.rohf) (class in pyscf.scf.rohf) (in module pyscf.scf.hf_symm) ROHF() (in module pyscf.scf) rohf_external() (in module pyscf.scf.stability) rohf_internal() (in module pyscf.scf.stability) rohf_stability() (in module pyscf.scf.stability) ROKS (class in pyscf.dft.roks) (class in pyscf.pbc.dft.roks) (in module pyscf.dft.rks_symm) ROKS() (in module pyscf.dft) (in module pyscf.pbc.scf) (in module pyscf.scf) rot (pyscf.pbc.symm.group.PGElement property) rot_is_eye (pyscf.pbc.symm.space_group.SPGElement property) rot_is_inversion (pyscf.pbc.symm.space_group.SPGElement property) rotate_mo() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.mcscf.newton_casscf_symm.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.x2c.newton_ah.SecondOrderX2CRHF method) (pyscf.x2c.newton_ah.SecondOrderX2CUHF method) rotate_orb_cc() (in module pyscf.mcscf.mc1step) (in module pyscf.soscf.ciah) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) rotation_const() (in module pyscf.hessian.thermo) rotation_mat() (in module pyscf.symm.geom) rotational_symmetry_number() (in module pyscf.hessian.thermo) RotationAxisNotFound rotmaty() (in module pyscf.tools.c60struct) rotmatz() (in module pyscf.tools.c60struct) round_to_cell0() (in module pyscf.pbc.tools.pbc) round_to_fbz() (in module pyscf.pbc.lib.kpts_helper) route() (in module pyscf.symm.addons) RPA (class in pyscf.gw.rpa) (in module pyscf.pbc.tdscf.krhf) (in module pyscf.pbc.tdscf.krks) (in module pyscf.pbc.tdscf.kuhf) (in module pyscf.pbc.tdscf.kuks) (in module pyscf.pbc.tdscf.rhf) (in module pyscf.pbc.tdscf.uhf) (in module pyscf.tdscf.dks) (in module pyscf.tdscf.ghf) (in module pyscf.tdscf.gks) (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.rks) (in module pyscf.tdscf.uhf) (in module pyscf.tdscf.uks) RPA() (in module pyscf.tdscf) RQCISD (in module pyscf.cc.qcisd) RQCISD() (in module pyscf.cc) (in module pyscf.ci) rs_density_fit() (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) RSDF (in module pyscf.pbc.df.rsdf) RSGDF (class in pyscf.pbc.df.rsdf) rsh_and_hybrid_coeff() (pyscf.dft.numint.LibXCMixin method) rsh_coeff (pyscf.dft.libxc.XCFunctionalCache property) rsh_coeff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.LibXCMixin method) run() (pyscf.lib.misc.StreamObject method) run_diis() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.agf2.ragf2_slow.RAGF2 method) (pyscf.agf2.uagf2.UAGF2 method) (pyscf.agf2.uagf2_slow.UAGF2 method) (pyscf.cc.ccsd.CCSDBase method) run_hess() (in module pyscf.pbc.eph.eph_fd) run_mfs() (in module pyscf.eph.eph_fd) (in module pyscf.pbc.eph.eph_fd)

S

SACASLagPrec (class in pyscf.grad.sacasscf) safe_eigh() (in module pyscf.lib.linalg_helper) safock_energy() (in module pyscf.mcpdft.xmspdft) same_basis_set() (in module pyscf.gto.mole) same_mol() (in module pyscf.gto.mole) sap_basis (pyscf.scf.hf.SCF attribute) sap_effective_charge() (in module pyscf.dft.sap) save() (in module pyscf.lib.chkfile) (pyscf.agf2.aux_space.AuxiliarySpace method) save_mol() (in module pyscf.lib.chkfile) sc_nevpt() (in module pyscf.mrpt.nevpt2) scale_restoration (pyscf.mcscf.mc1step.CASSCF attribute) SCF (class in pyscf.pbc.scf.hf) (class in pyscf.scf.hf) (class in pyscf.x2c.x2c) scf() (pyscf.scf.atom_hf.AtomSphAverageRHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.HF1e method) (pyscf.scf.ghf.HF1e method) (pyscf.scf.ghf_symm.HF1e method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.HF1e method) (pyscf.scf.rohf.HF1e method) (pyscf.scf.uhf.HF1e method) (pyscf.scf.uhf_symm.HF1e method) SCF_DIIS (in module pyscf.scf.diis) scf_from_fcidump() (in module pyscf.tools.fcidump) SCF_GradScanner (class in pyscf.grad.rhf) (class in pyscf.pbc.grad.krhf) SCF_Scanner (class in pyscf.scf.hf) SCFDIIS (in module pyscf.scf.diis) schmidt() (in module pyscf.lo.orth) SCI (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_spin0) (in module pyscf.fci.selected_ci_spin0_symm) (in module pyscf.fci.selected_ci_symm) SCIvector (class in pyscf.fci.selected_ci) screening (pyscf.scf.dhf.DHF attribute) SCSDFMP2 (in module pyscf.mp.dfmp2_native) (in module pyscf.mp.dfump2_native) SCSDFRMP2 (class in pyscf.mp.dfmp2_native) SCSDFUMP2 (class in pyscf.mp.dfump2_native) SCSMP2 (in module pyscf.mp.dfmp2_native) (in module pyscf.mp.dfump2_native) SCSRMP2 (in module pyscf.mp.dfmp2_native) SCSUMP2 (in module pyscf.mp.dfump2_native) search_ao_label() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) search_ao_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) search_ao_r() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) search_c2x() (pyscf.symm.geom.SymmSys method) search_c_highest() (pyscf.symm.geom.SymmSys method) search_for_degeneracy() (in module pyscf.mcscf.dmet_cas) search_mirrorx() (pyscf.symm.geom.SymmSys method) search_point_group_ops() (in module pyscf.pbc.symm.geom) search_possible_rotations() (pyscf.symm.geom.SymmSys method) search_seg() (in module pyscf.gto.basis.parse_bfd_pp) (in module pyscf.gto.basis.parse_cp2k) (in module pyscf.gto.basis.parse_cp2k_pp) search_shell_id() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) search_space_group_ops() (in module pyscf.pbc.symm.geom) SecondOrderX2CRHF (class in pyscf.x2c.newton_ah) SecondOrderX2CUHF (class in pyscf.x2c.newton_ah) select_cutoff (pyscf.fci.selected_ci.SelectedCI attribute) select_mo_by_irrep() (in module pyscf.mcscf.addons) select_strs() (in module pyscf.fci.selected_ci) SelectedCI (class in pyscf.fci.selected_ci) (class in pyscf.fci.selected_ci_slow) (class in pyscf.fci.selected_ci_spin0) (class in pyscf.fci.selected_ci_spin0_symm) (class in pyscf.fci.selected_ci_symm) SelfEnergy (class in pyscf.agf2.aux_space) semi_canonicalize_orbitals() (pyscf.adc.uadc.UADC method) SemiCanonicalize() (in module pyscf.mcscf.PiOS) set() (pyscf.lib.misc.StreamObject method) set_2d() (in module pyscf.pbc.lib.ktensor) set_4d() (in module pyscf.pbc.lib.ktensor) set_atom_conf() (in module pyscf.lo.nao) set_class() (in module pyscf.lib.misc) set_common_orig() (pyscf.gto.mole.MoleBase method) set_common_orig_() (pyscf.gto.mole.MoleBase method) set_common_origin() (pyscf.gto.mole.MoleBase method) set_common_origin_() (pyscf.gto.mole.MoleBase method) set_f12_zeta() (pyscf.gto.mole.MoleBase method) set_frozen() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSDBase method) (pyscf.mp.mp2.MP2Base method) (pyscf.tdscf.rhf.TDBase method) set_geom_() (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) set_nuc_mod() (pyscf.gto.mole.MoleBase method) set_nuc_mod_() (pyscf.gto.mole.MoleBase method) set_range_coulomb() (pyscf.gto.mole.MoleBase method) set_range_coulomb_() (pyscf.gto.mole.MoleBase method) set_rinv_orig() (pyscf.gto.mole.MoleBase method) set_rinv_orig_() (pyscf.gto.mole.MoleBase method) set_rinv_origin() (pyscf.gto.mole.MoleBase method) set_rinv_origin_() (pyscf.gto.mole.MoleBase method) set_rinv_zeta() (pyscf.gto.mole.MoleBase method) set_rinv_zeta_() (pyscf.gto.mole.MoleBase method) set_seed() (in module pyscf.md) sfx2c() (in module pyscf.pbc.x2c.sfx2c1e) (in module pyscf.scf) (in module pyscf.x2c.sfx2c1e) sfx2c1e() (in module pyscf.pbc.x2c.sfx2c1e) (in module pyscf.scf) (in module pyscf.x2c.sfx2c1e) (pyscf.mcscf.casci.CASBase method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.SCF method) SFX2C1E_SCF (class in pyscf.pbc.x2c.sfx2c1e) (class in pyscf.x2c.sfx2c1e) sg1_prune() (in module pyscf.dft.gen_grid) SGX (class in pyscf.sgx.sgx) sgx_fit() (in module pyscf.sgx.sgx) sh_loc (pyscf.pbc.df.ft_ao.ExtendedMole property) shape (pyscf.pbc.lib.ktensor.KsymmArray property) shell_str() (in module pyscf.lo.ibo) shellBatchGenerator() (in module pyscf.mp.dfmp2_native) shift_atom() (in module pyscf.symm.geom) Si() (in module pyscf.mrpt.nevpt2) si_newton() (in module pyscf.mcpdft.mspdft) Sij() (in module pyscf.mrpt.nevpt2) Sijr() (in module pyscf.mrpt.nevpt2) Sijrs() (in module pyscf.mrpt.nevpt2) SinglePointScanner (class in pyscf.lib.misc) singlet (pyscf.pbc.tdscf.uhf.TDA attribute) (pyscf.pbc.tdscf.uhf.TDHF attribute) (pyscf.tdscf.dhf.TDA attribute) (pyscf.tdscf.dhf.TDHF attribute) (pyscf.tdscf.ghf.TDA attribute) (pyscf.tdscf.ghf.TDHF attribute) (pyscf.tdscf.rhf.TDBase attribute) (pyscf.tdscf.uhf.TDA attribute) (pyscf.tdscf.uhf.TDHF attribute) Sir() (in module pyscf.mrpt.nevpt2) size (pyscf.dft.gen_grid.Grids property) (pyscf.pbc.dft.gen_grid.UniformGrids property) slice_to_coords() (in module pyscf.pbc.lib.ktensor) slices_for() (in module pyscf.fci.direct_ep) slices_for_cre() (in module pyscf.fci.direct_ep) slices_for_des() (in module pyscf.fci.direct_ep) small_rho_cutoff (pyscf.dft.rks.KohnShamDFT attribute) (pyscf.pbc.dft.rks.KohnShamDFT attribute) small_rot_tol (pyscf.mcscf.mc1step.CASSCF attribute) SMD (class in pyscf.solvent.smd) SMD() (in module pyscf.solvent) smd_for_scf() (in module pyscf.solvent.smd) smd_radii() (in module pyscf.solvent.smd) smearing() (in module pyscf.pbc.scf.addons) (in module pyscf.scf.addons) smearing_() (in module pyscf.pbc.scf.addons) (in module pyscf.scf.addons) so2ao_mo_coeff() (in module pyscf.scf.hf_symm) so3_irrep_id2symb() (in module pyscf.symm.basis) so3_irrep_symb2id() (in module pyscf.symm.basis) so_by_shell() (in module pyscf.gto.ecp) sol_desc (pyscf.solvent.smd.SMD property) solve() (in module pyscf.lib.linalg_helper) (in module pyscf.pbc.scf.cphf) (in module pyscf.scf.cphf) (in module pyscf.scf.ucphf) (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) solve_approx_ci() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) solve_cphf_rhf() (in module pyscf.mp.dfmp2_native) solve_cphf_uhf() (in module pyscf.mp.dfump2_native) solve_df_eri() (in module pyscf.df.grad.casdm2_util) solve_df_rdm2() (in module pyscf.df.grad.casdm2_util) solve_full() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) solve_hmat() (in module pyscf.eph.rhf) solve_iter() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) solve_lagrange() (pyscf.grad.lagrange.Gradients method) solve_lambda() (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.uccsd.UCCSD method) solve_lineq_by_SVD() (in module pyscf.lib.numpy_helper) solve_mo1() (in module pyscf.hessian.rhf) (in module pyscf.hessian.uhf) (pyscf.hessian.rhf.HessianBase method) (pyscf.hessian.uhf.Hessian method) (pyscf.hessian.uks.Hessian method) solve_nos1() (in module pyscf.pbc.scf.cphf) (in module pyscf.scf.cphf) (in module pyscf.scf.ucphf) solve_safock() (in module pyscf.mcpdft.xmspdft) solve_withs1() (in module pyscf.pbc.scf.cphf) (in module pyscf.scf.cphf) (in module pyscf.scf.ucphf) solvent module solvent (pyscf.solvent.smd.SMD property) solver() (in module pyscf.fci) solveSubspace() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) sort() (pyscf.agf2.aux_space.AuxiliarySpace method) sort_coords() (in module pyscf.symm.geom) sort_mo() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASBase method) (pyscf.mcscf.ucasci.UCASBase method) sort_mo_by_irrep() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci_symm.SymAdaptedCASCI method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) sorting_mo_energy (pyscf.mcscf.casci.CASBase attribute) (pyscf.mcscf.mc1step.CASSCF attribute)

space_group_symmetry (pyscf.pbc.gto.cell.Cell attribute) SpaceGroup (class in pyscf.pbc.symm.space_group) spatial2spin() (in module pyscf.cc.addons) (in module pyscf.pbc.cc.kccsd) (pyscf.cc.eom_rccsd.EOMEA static method) (pyscf.cc.eom_rccsd.EOMEESinglet static method) (pyscf.cc.eom_rccsd.EOMEESpinFlip static method) (pyscf.cc.eom_rccsd.EOMEETriplet static method) (pyscf.cc.eom_rccsd.EOMIP static method) (pyscf.cc.eom_uccsd.EOMEA static method) (pyscf.cc.eom_uccsd.EOMEESpinFlip static method) (pyscf.cc.eom_uccsd.EOMEESpinKeep static method) (pyscf.cc.eom_uccsd.EOMIP static method) (pyscf.cc.gccsd.GCCSD method) (pyscf.ci.gcisd.GCISD method) (pyscf.pbc.cc.kccsd.GCCSD method) spatial2spin_ea() (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) spatial2spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) spatial2spin_eomsf() (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) spatial2spin_ip() (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) spatial2spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) spatial2spin_singlet() (in module pyscf.cc.eom_rccsd) spatial2spin_triplet() (in module pyscf.cc.eom_rccsd) spatial2spinorb() (in module pyscf.cc.addons) SPGElement (class in pyscf.pbc.symm.space_group) sph2spinor() (in module pyscf.symm.sph) sph2spinor_coeff() (in module pyscf.symm.sph) (pyscf.gto.mole.MoleBase method) sph2spinor_kappa() (in module pyscf.gto.mole) sph2spinor_l() (in module pyscf.gto.mole) sph_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) sph_pure2real() (in module pyscf.symm.sph) sph_real2pure() (in module pyscf.symm.sph) SPHERIC_GTO_PARITY_ODD (in module pyscf.symm.param) spheric_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) spherical_labels() (in module pyscf.gto.mole) SphGenOh() (in module pyscf.dft.LebedevGrid) spin (pyscf.gto.mole.MoleBase attribute) spin2spatial() (in module pyscf.cc.addons) (in module pyscf.pbc.cc.kccsd) (pyscf.cc.eom_uccsd.EOMEA static method) (pyscf.cc.eom_uccsd.EOMEESpinFlip static method) (pyscf.cc.eom_uccsd.EOMEESpinKeep static method) (pyscf.cc.eom_uccsd.EOMIP static method) (pyscf.cc.gccsd.GCCSD method) (pyscf.ci.gcisd.GCISD method) (pyscf.pbc.cc.kccsd.GCCSD method) spin2spatial_ea() (in module pyscf.cc.eom_uccsd) spin2spatial_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) spin2spatial_eomsf() (in module pyscf.cc.eom_uccsd) spin2spatial_ip() (in module pyscf.cc.eom_uccsd) spin2spatial_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) spin_samples (pyscf.dft.dks.KohnShamDFT property) (pyscf.dft.gks.GKS property) (pyscf.dft.numint2c.NumInt2C attribute) (pyscf.dft.r_numint.RNumInt attribute) (pyscf.pbc.dft.gks.GKS property) (pyscf.pbc.dft.kgks.KGKS property) (pyscf.pbc.dft.numint2c.KNumInt2C attribute) (pyscf.pbc.dft.numint2c.NumInt2C attribute) spin_square (pyscf.mcscf.addons.StateAverageMixFCISolver attribute) spin_square() (in module pyscf.fci.selected_ci) (in module pyscf.fci.spin_op) (in module pyscf.mcscf.addons) (in module pyscf.scf.ghf) (in module pyscf.scf.uhf) (pyscf.cc.uccsd.UCCSD method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.fci_dhf_slow.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mcscf.ucasci.UCASBase method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.HF1e method) (pyscf.scf.uhf.UHF method) spin_square0() (in module pyscf.fci.spin_op) spin_square_general() (in module pyscf.fci.spin_op) SpinFreeX2C (in module pyscf.x2c.sfx2c1e) SpinFreeX2CHelper (class in pyscf.pbc.x2c.sfx2c1e) (class in pyscf.x2c.sfx2c1e) spinor_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) SpinOrbitalX2C1EHelper (class in pyscf.pbc.x2c.x2c1e) SpinOrbitalX2CHelper (class in pyscf.x2c.x2c) SpinorX2CHelper (class in pyscf.x2c.x2c) SpinPenaltyFCISolver (class in pyscf.fci.addons) split_mo_coeff() (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) split_mo_energy() (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) split_mo_occ() (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) split_reshape() (in module pyscf.lib.numpy_helper) split_x_c() (pyscf.mcpdft.otfnal.transfnal method) square_mat_in_trilu_indices() (in module pyscf.lib.misc) Sr() (in module pyscf.mrpt.nevpt2) sr_loop() (pyscf.pbc.df.df.GDF method) Srs() (in module pyscf.mrpt.nevpt2) Srsi() (in module pyscf.mrpt.nevpt2) ssss_approx (pyscf.scf.dhf.DHF attribute) stability() (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.SCF method) stability_jacobi() (pyscf.lo.pipek.PipekMezey method) start_tol (pyscf.fci.selected_ci.SelectedCI attribute) state_average() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASBase method) state_average_() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASBase method) state_average_mix() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASBase method) state_average_mix_() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASBase method) state_specific() (in module pyscf.mcscf.addons) state_specific_() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASBase method) StateAverageFCISolver (class in pyscf.mcscf.addons) StateAverageMCSCF (class in pyscf.mcscf.addons) StateAverageMCSCFSolver (class in pyscf.mcscf.addons) StateAverageMixFCISolver (class in pyscf.mcscf.addons) StateAverageMixFCISolver_solver_args (class in pyscf.mcscf.addons) StateAverageMixFCISolver_state_args (class in pyscf.mcscf.addons) states_make_rdm1() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) states_make_rdm12() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) states_make_rdm12s() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) states_make_rdm1s() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) states_trans_rdm12() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) StateSpecificFCISolver (class in pyscf.mcscf.addons) std_symb() (in module pyscf.symm.addons) stdout (pyscf.lib.misc.StreamObject attribute) stdout() (in module pyscf.lib.logger) str2addr() (in module pyscf.fci.cistring) strain_tensor_dispalcement() (in module pyscf.pbc.grad.rks_stress) stratmann() (in module pyscf.dft.gen_grid) StreamObject (class in pyscf.lib.misc) strip_basis() (pyscf.pbc.df.ft_ao.ExtendedMole method) strs2addr() (in module pyscf.fci.cistring) sub_addrs() (in module pyscf.fci.cistring) subarray_ndim (pyscf.pbc.lib.ktensor.KsymmArray property) subarray_order (pyscf.pbc.lib.ktensor.KsymmArray property) subarray_shape (pyscf.pbc.lib.ktensor.KsymmArray property) subgroup() (in module pyscf.symm.geom) sum_terms() (in module pyscf.grad.mcpdft) super_cell() (in module pyscf.pbc.tools.pbc) svd_cut() (in module pyscf.pbc.lib.linalg_helper) switch_h() (in module pyscf.solvent.pcm) swtich_function() (in module pyscf.solvent.smd_experiment) sym_allowed_indices() (in module pyscf.fci.direct_spin1_cyl_sym) (in module pyscf.fci.direct_spin1_symm) SymAdaptedCASCI (class in pyscf.mcscf.casci_symm) SymAdaptedCASSCF (class in pyscf.mcscf.mc1step_symm) SymAdaptedGHF (class in pyscf.scf.ghf_symm) SymAdaptedRHF (class in pyscf.scf.hf_symm) SymAdaptedRKS (class in pyscf.dft.rks_symm) SymAdaptedROHF (class in pyscf.scf.hf_symm) SymAdaptedROKS (class in pyscf.dft.rks_symm) SymAdaptedUHF (class in pyscf.scf.uhf_symm) SymAdaptedUKS (class in pyscf.dft.uks_symm) symm_adapted_basis() (in module pyscf.pbc.symm.basis) (in module pyscf.symm.basis) symm_identical_atoms() (in module pyscf.symm.geom) symm_initguess() (in module pyscf.fci.addons) symm_ops() (in module pyscf.symm.geom) symmetric_for() (pyscf.symm.geom.SymmSys method) symmetrize() (in module pyscf.geomopt.addons), [1] (in module pyscf.grad.rhf) (in module pyscf.mcscf.dmet_cas) (pyscf.grad.rhf.GradientsBase method) symmetrize_density() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) symmetrize_matrix() (in module pyscf.symm.basis) symmetrize_mesh() (pyscf.pbc.gto.cell.Cell method) symmetrize_multidim() (in module pyscf.symm.addons) symmetrize_orb() (in module pyscf.symm.addons) symmetrize_space() (in module pyscf.symm.addons) symmetrize_wavefunction() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) symmetrize_wfn() (in module pyscf.fci.addons) Symmetry (class in pyscf.pbc.symm.symmetry) symmetry (pyscf.gto.mole.MoleBase attribute) symmetry_subgroup (pyscf.gto.mole.MoleBase attribute) symmorphic (pyscf.pbc.gto.cell.Cell attribute) SymmSys (class in pyscf.symm.geom)

T

t1strs() (in module pyscf.ci.cisd) t3_symm_ip_py() (in module pyscf.cc.ccsd_t_lambda) (in module pyscf.cc.ccsd_t_rdm) t_eval_xc() (in module pyscf.mcpdft.otfnal) t_hybrid_coeff() (in module pyscf.mcpdft.otfnal) t_nlc_coeff() (in module pyscf.mcpdft.otfnal) t_rsh_and_hybrid_coeff() (in module pyscf.mcpdft.otfnal) t_rsh_coeff() (in module pyscf.mcpdft.otfnal) t_xc_type() (in module pyscf.mcpdft.otfnal) tag_array() (in module pyscf.lib.numpy_helper) take_2d() (in module pyscf.lib.numpy_helper) takebak_2d() (in module pyscf.lib.numpy_helper) TD() (in module pyscf.tdscf) TD_Scanner (class in pyscf.tdscf.rhf) TDA (class in pyscf.pbc.tdscf.krhf) (class in pyscf.pbc.tdscf.krks) (class in pyscf.pbc.tdscf.kuhf) (class in pyscf.pbc.tdscf.kuks) (class in pyscf.pbc.tdscf.rhf) (class in pyscf.pbc.tdscf.uhf) (class in pyscf.tdscf.dhf) (class in pyscf.tdscf.dks) (class in pyscf.tdscf.ghf) (class in pyscf.tdscf.gks) (class in pyscf.tdscf.rhf) (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uhf) (class in pyscf.tdscf.uks) (class in pyscf.x2c.tdscf) (pyscf.scf.hf_symm.SymAdaptedROHF attribute) (pyscf.scf.rohf.ROHF attribute) TDA() (in module pyscf.pbc.tdscf) (in module pyscf.tdscf) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.RHF method) (pyscf.x2c.x2c.UHF method) TDBase (class in pyscf.pbc.tdscf.rhf) (class in pyscf.tdscf.dhf) (class in pyscf.tdscf.ghf) (class in pyscf.tdscf.rhf) (class in pyscf.tdscf.uhf) (class in pyscf.x2c.tdscf) TDDFT (class in pyscf.pbc.tdscf.krks) (class in pyscf.pbc.tdscf.kuks) (class in pyscf.tdscf.dks) (class in pyscf.tdscf.gks) (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) (in module pyscf.x2c.tdscf) TDDFT() (in module pyscf.pbc.tdscf) tddft() (in module pyscf.pbc.tdscf.rks) (in module pyscf.pbc.tdscf.uks) TDDFT() (in module pyscf.tdscf) tddft() (in module pyscf.tdscf.gks) (in module pyscf.tdscf.rks) (in module pyscf.tdscf.uks) TDDFTNoHybrid (in module pyscf.pbc.tdscf.rks) (in module pyscf.pbc.tdscf.uks) (in module pyscf.tdscf.gks) (in module pyscf.tdscf.rks) (in module pyscf.tdscf.uks) TDDKS (in module pyscf.tdscf.dks) TDGHF (in module pyscf.tdscf.ghf) TDGKS (in module pyscf.tdscf.gks) TDH (in module pyscf.tdscf.rks) (in module pyscf.tdscf.uks) TDHF (class in pyscf.pbc.tdscf.krhf) (class in pyscf.pbc.tdscf.kuhf) (class in pyscf.pbc.tdscf.rhf) (class in pyscf.pbc.tdscf.uhf) (class in pyscf.tdscf.dhf) (class in pyscf.tdscf.ghf) (class in pyscf.tdscf.rhf) (class in pyscf.tdscf.uhf) (class in pyscf.x2c.tdscf) (pyscf.scf.hf_symm.SymAdaptedROHF attribute) (pyscf.scf.rohf.ROHF attribute) TDHF() (in module pyscf.pbc.tdscf) (in module pyscf.tdscf) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.RHF method) (pyscf.x2c.x2c.UHF method) TDRHF (in module pyscf.pbc.tdscf.rhf) (in module pyscf.tdscf.rhf) tdrhf_grad_elec() (in module pyscf.solvent.grad.ddcosmo_tdscf_grad) TDRKS (in module pyscf.tdscf.rks) tdrks_grad_elec() (in module pyscf.solvent.grad.ddcosmo_tdscf_grad) TDSCF_GradScanner (class in pyscf.grad.tdrhf) TDUHF (in module pyscf.pbc.tdscf.uhf) (in module pyscf.tdscf.uhf) tduhf_grad_elec() (in module pyscf.solvent.grad.ddcosmo_tdscf_grad) TDUKS (in module pyscf.tdscf.uks) tduks_grad_elec() (in module pyscf.solvent.grad.ddcosmo_tdscf_grad) temporary_env (class in pyscf.lib.misc) test_cell_cu_metallic() (in module pyscf.pbc.tools.make_test_cell) test_cell_n0() (in module pyscf.pbc.tools.make_test_cell) test_cell_n1() (in module pyscf.pbc.tools.make_test_cell) test_cell_n2() (in module pyscf.pbc.tools.make_test_cell) test_cell_n3() (in module pyscf.pbc.tools.make_test_cell) test_cell_n3_diffuse() (in module pyscf.pbc.tools.make_test_cell) test_deriv_order() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) thermo() (in module pyscf.hessian.thermo) thiele() (in module pyscf.gw.gw_ac) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.kugw_ac) ThreadRuntimeError threads (pyscf.fci.direct_spin1.FCIBase attribute) ThreadWithReturnValue (class in pyscf.lib.misc) ThreadWithTraceBack (class in pyscf.lib.misc) time_reversal_map() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) time_reversal_matrix() (in module pyscf.scf.dhf) timer() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) timer_debug1() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) tmap() (pyscf.gto.mole.MoleBase method) tn_addrs_signs() (in module pyscf.ci.cisd) tn_strs() (in module pyscf.fci.cistring) to_cell() (pyscf.gto.mole.Mole method) to_dhf() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.dks.RDKS method) (pyscf.scf.dhf.DHF method) to_dks() (pyscf.dft.dks.KohnShamDFT method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) to_fci() (in module pyscf.fci.selected_ci) to_fcivec() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) to_general_contraction() (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_nwchem) to_ghf() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) to_gks() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) to_gpu (pyscf.qmmm.pbc.itrf.QMMMGrad attribute) (pyscf.qmmm.pbc.itrf.QMMMSCF attribute) to_gpu() (in module pyscf.lib.misc) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.df.df.DF method) (pyscf.df.grad.casscf.Gradients method) (pyscf.df.grad.sacasscf.Gradients method) (pyscf.dft.dks.DKS method) (pyscf.dft.gen_grid.Grids method) (pyscf.dft.gks.GKS method) (pyscf.dft.gks_symm.GKS method) (pyscf.dft.numint.NumInt method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.fci.direct_spin1.FCISolver method) (pyscf.grad.casci.Gradients method) (pyscf.grad.casscf.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.mp2.Gradients method) (pyscf.grad.rhf.GradientsBase method) (pyscf.grad.tdrhf.Gradients method) (pyscf.hessian.rhf.HessianBase method) (pyscf.lib.diis.DIIS method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.casci_symm.SymAdaptedCASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mp.dfmp2_native.DFRMP2 method) (pyscf.mp.dfump2_native.DFUMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.fft.FFTDF method) (pyscf.pbc.dft.gen_grid.BeckeGrids method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.multigrid.multigrid.MultiGridNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.qmmm.itrf.QMMMGrad method) (pyscf.qmmm.itrf.QMMMPostSCF method) (pyscf.qmmm.itrf.QMMMSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.ghf_symm.SymAdaptedGHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.ddCOSMO method) (pyscf.solvent.grad.pcm.WithSolventGrad method) (pyscf.solvent.hessian.pcm.WithSolventHess method) (pyscf.solvent.pcm.PCM method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.x2c.sfx2c1e.SFX2C1E_SCF method) (pyscf.x2c.x2c.RHF method) (pyscf.x2c.x2c.UHF method) (pyscf.x2c.x2c.X2C1E_GSCF method)

to_hf() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.gks.GKS method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.dft.rks.RKS method) (pyscf.dft.rkspu.RKSpU method) (pyscf.dft.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.ukspu.UKSpU method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.krks_ksymm.KsymAdaptedKRKS method) (pyscf.pbc.dft.krkspu.KRKSpU method) (pyscf.pbc.dft.krkspu_ksymm.KsymAdaptedKRKSpU method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.kuks_ksymm.KsymAdaptedKUKS method) (pyscf.pbc.dft.kukspu.KUKSpU method) (pyscf.pbc.dft.kukspu_ksymm.KsymAdaptedKUKSpU method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.rks.RKS method) (pyscf.pbc.dft.roks.ROKS method) (pyscf.pbc.dft.uks.UKS method) (pyscf.x2c.dft.RKS method) (pyscf.x2c.dft.UKS method) to_khf() (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) to_ks() (pyscf.dft.dks.KohnShamDFT method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.kghf_ksymm.KsymAdaptedKGHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKRHF method) (pyscf.pbc.scf.krohf.KROHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.kuhf_ksymm.KsymAdaptedKUHF method) (pyscf.pbc.scf.rohf.ROHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.RHF method) (pyscf.x2c.x2c.UHF method) (pyscf.x2c.x2c.X2C1E_GSCF method) to_kscf() (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) to_mol() (pyscf.pbc.gto.cell.Cell method) to_rhf() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) to_rks() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) to_scf() (in module pyscf.tools.fcidump) to_supercell_ao_integrals() (in module pyscf.pbc.tools.k2gamma) to_supercell_mo_integrals() (in module pyscf.pbc.tools.k2gamma) to_uccsd() (pyscf.pbc.cc.kccsd.GCCSD method) to_ucisdvec() (in module pyscf.ci.gcisd) (pyscf.ci.gcisd.GCISD method) to_uhf() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) to_uks() (pyscf.dft.dks.KohnShamDFT method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) to_uncontracted_cartesian_basis() (in module pyscf.gto.mole) (pyscf.gto.mole.MoleBase method) todense() (pyscf.pbc.lib.ktensor.KsymmArray method) tofile() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) tol_decay_rate (pyscf.fci.selected_ci.SelectedCI attribute) tostring() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) tot_electrons() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) tot_parity_odd() (in module pyscf.symm.basis) trans() (in module pyscf.mp.mp2f12_slow) trans_e1_incore() (in module pyscf.mcscf.mc_ao2mo) (in module pyscf.mcscf.umc_ao2mo) (in module pyscf.mrpt.nevpt2) trans_e1_outcore() (in module pyscf.mcscf.mc_ao2mo) (in module pyscf.mcscf.umc_ao2mo) (in module pyscf.mrpt.nevpt2) trans_is_zero (pyscf.pbc.symm.space_group.SPGElement property) trans_rdm1() (in module pyscf.ci.cisd) (in module pyscf.ci.gcisd) (in module pyscf.ci.ucisd) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (in module pyscf.fci.selected_ci) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) trans_rdm12() (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) trans_rdm12s() (in module pyscf.fci.direct_spin1) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) trans_rdm1s() (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.selected_ci) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_cyl_sym.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) transfnal (class in pyscf.mcpdft.otfnal) transform() (pyscf.pbc.symm.space_group.SPGElement method) transform_1e_operator() (in module pyscf.pbc.lib.kpts) (in module pyscf.pbc.symm.symmetry) (pyscf.pbc.lib.kpts.KPoints method) transform_2d() (in module pyscf.pbc.lib.ktensor) transform_4d() (in module pyscf.pbc.lib.ktensor) transform_ci() (in module pyscf.fci.addons) transform_ci_for_orbital_rotation (pyscf.mcscf.addons.StateAverageMixFCISolver attribute) transform_ci_for_orbital_rotation() (in module pyscf.fci.addons) (pyscf.fci.direct_spin1.FCISolver method) transform_dm() (in module pyscf.pbc.lib.kpts) (in module pyscf.pbc.symm.symmetry) (pyscf.pbc.lib.kpts.KPoints method) transform_fock() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) transform_fxc() (in module pyscf.dft.xc_deriv) transform_integrals() (pyscf.adc.radc.RADC method) (pyscf.adc.uadc.UADC method) (pyscf.pbc.adc.kadc_rhf.RADC method) transform_integrals_df() (in module pyscf.adc.radc_ao2mo) (in module pyscf.adc.uadc_ao2mo) (in module pyscf.pbc.adc.kadc_ao2mo) transform_integrals_incore() (in module pyscf.adc.radc_ao2mo) (in module pyscf.adc.uadc_ao2mo) (in module pyscf.pbc.adc.kadc_ao2mo) transform_integrals_outcore() (in module pyscf.adc.radc_ao2mo) (in module pyscf.adc.uadc_ao2mo) (in module pyscf.pbc.adc.kadc_ao2mo) transform_irr2full() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method) transform_kxc() (in module pyscf.dft.xc_deriv) transform_l1_to_bo() (in module pyscf.cc.bccd) transform_l2_to_bo() (in module pyscf.cc.bccd) transform_lxc() (in module pyscf.dft.xc_deriv) transform_mo_coeff() (in module pyscf.pbc.lib.kpts) (in module pyscf.pbc.symm.symmetry) (pyscf.pbc.lib.kpts.KPoints method) transform_mo_coeff_k() (in module pyscf.pbc.lib.kpts) transform_mo_energy() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) transform_mo_occ() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) transform_rot() (in module pyscf.pbc.symm.space_group) transform_single_mo_coeff() (in module pyscf.pbc.lib.kpts) (pyscf.pbc.lib.kpts.KPoints method) transform_symm() (pyscf.pbc.lib.kpts_helper.KptsHelper method) transform_t1_to_bo() (in module pyscf.cc.bccd) transform_t2_to_bo() (in module pyscf.cc.bccd) transform_trans() (in module pyscf.pbc.symm.space_group) transform_vxc() (in module pyscf.dft.xc_deriv) transform_xc() (in module pyscf.dft.xc_deriv) transformed_h1e_for_cas() (in module pyscf.mcpdft.lpdft) transition_dipole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_magnetic_dipole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_magnetic_quadrupole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_octupole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_quadrupole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_velocity_dipole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_velocity_octupole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transition_velocity_quadrupole() (in module pyscf.tdscf.rhf) (pyscf.pbc.tdscf.rhf.TDBase method) (pyscf.tdscf.rhf.TDBase method) transl_prefix (pyscf.mcpdft.otfnal.ftransfnal attribute) (pyscf.mcpdft.otfnal.transfnal attribute) translation_map() (in module pyscf.pbc.tools.k2gamma) translation_vectors_for_kmesh() (in module pyscf.pbc.tools.k2gamma) transpose() (in module pyscf.lib.numpy_helper) transpose_sum() (in module pyscf.lib.numpy_helper) transpose_t2() (in module pyscf.pbc.cc.kccsd_t_rhf) treutler() (in module pyscf.dft.radi) treutler_ahlrichs() (in module pyscf.dft.radi) treutler_atomic_radii_adjust() (in module pyscf.dft.radi) treutler_prune() (in module pyscf.dft.gen_grid) tril_index() (in module pyscf.pbc.tools.tril) tril_product() (in module pyscf.lib.misc) truncate() (pyscf.pbc.lib.kpts_helper.VectorSplitter method) ts2ud() (in module pyscf.dft.xc_deriv) two_pole() (in module pyscf.gw.gw_ac) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.kugw_ac) two_pole_fit() (in module pyscf.gw.gw_ac) (in module pyscf.gw.ugw_ac) (in module pyscf.pbc.gw.krgw_ac) (in module pyscf.pbc.gw.kugw_ac) type1_by_shell() (in module pyscf.gto.ecp) type2_by_shell() (in module pyscf.gto.ecp)

U

UADC (class in pyscf.adc.uadc) UADC() (in module pyscf.adc) UADCEA (class in pyscf.adc.uadc_ea) UADCEE (class in pyscf.adc.uadc_ee) UADCIP (class in pyscf.adc.uadc_ip) UADCIPCVS (class in pyscf.adc.uadc_ip_cvs) UAGF2 (class in pyscf.agf2.uagf2) (class in pyscf.agf2.uagf2_slow) UAGF2() (in module pyscf.agf2) UCASBase (class in pyscf.mcscf.ucasci) UCASCI (class in pyscf.mcscf.ucasci) UCASCI() (in module pyscf.mcscf) UCASSCF (class in pyscf.mcscf.umc1step) UCASSCF() (in module pyscf.mcscf) UCCSD (class in pyscf.cc.dfuccsd) (class in pyscf.cc.uccsd) (class in pyscf.cc.uccsd_slow) (class in pyscf.pbc.cc.ccsd) (in module pyscf.pbc.cc.kccsd_uhf) UCCSD() (in module pyscf.cc) (in module pyscf.pbc.cc) uccsd_t() (pyscf.cc.uccsd.UCCSD method) UCISD (class in pyscf.ci.ucisd) (class in pyscf.pbc.ci.cisd) UCISD() (in module pyscf.ci) (in module pyscf.pbc.ci) ud2ts() (in module pyscf.dft.xc_deriv) UDHF (in module pyscf.scf.dhf) UDKS (in module pyscf.dft.dks) UGWAC (class in pyscf.gw.ugw_ac) UHF (class in pyscf.pbc.scf.uhf) (class in pyscf.scf.uhf) (class in pyscf.x2c.x2c) (in module pyscf.scf.dhf) (in module pyscf.scf.uhf_symm) UHF() (in module pyscf.scf) uhf_deriv_generator() (in module pyscf.eph.uhf) uhf_external() (in module pyscf.pbc.scf.stability) (in module pyscf.scf.stability) (in module pyscf.scf.stability_slow) uhf_internal() (in module pyscf.pbc.scf.stability) (in module pyscf.scf.stability) (in module pyscf.scf.stability_slow) uhf_stability() (in module pyscf.pbc.scf.stability) (in module pyscf.scf.stability) (in module pyscf.scf.stability_slow) UKS (class in pyscf.dft.uks) (class in pyscf.pbc.dft.uks) (class in pyscf.x2c.dft) (in module pyscf.dft.dks) (in module pyscf.dft.uks_symm) UKS() (in module pyscf.dft) (in module pyscf.pbc.scf) (in module pyscf.scf) UKSpU (class in pyscf.dft.ukspu) UKSpU() (in module pyscf.dft) UMP2 (class in pyscf.mp.ump2) (class in pyscf.pbc.mp.mp2) (in module pyscf.mp.dfump2) (in module pyscf.mp.dfump2_native) (in module pyscf.mp.dfump2_slow) UMP2() (in module pyscf.mp) (in module pyscf.pbc.mp) ump2_densities_contribs() (in module pyscf.mp.dfump2_native) uncontract() (in module pyscf.gto.mole) uncontracted_basis() (in module pyscf.gto.mole) undo_fix_spin() (pyscf.fci.addons.SpinPenaltyFCISolver method) undo_qmmm() (pyscf.qmmm.itrf.QMMMPostSCF method) (pyscf.qmmm.itrf.QMMMSCF method) undo_scanner() (pyscf.lib.misc.GradScanner method) (pyscf.lib.misc.SinglePointScanner method) undo_solvent() (pyscf.solvent.grad.ddcosmo_tdscf_grad.WithSolventGrad method) (pyscf.solvent.grad.pcm.WithSolventGrad method) (pyscf.solvent.hessian.pcm.WithSolventHess method) undo_state_average() (pyscf.mcscf.addons.StateAverageFCISolver method) (pyscf.mcscf.addons.StateAverageMCSCF method) (pyscf.mcscf.addons.StateAverageMixFCISolver method) undo_state_specific() (pyscf.mcscf.addons.StateSpecificFCISolver method) undo_x2c() (pyscf.x2c.sfx2c1e.SFX2C1E_SCF method) (pyscf.x2c.x2c.X2C1E_GSCF method) UniformGrids (class in pyscf.pbc.dft.gen_grid) uniq_var_indices() (in module pyscf.scf.hf) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.mcscf.newton_casscf_symm.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) unique() (in module pyscf.pbc.lib.kpts_helper) unique_pqr_list (class in pyscf.pbc.mpicc.mpi_kpoint_helper) unique_with_wrap_around() (in module pyscf.pbc.lib.kpts_helper) unit (pyscf.gto.mole.MoleBase attribute) unpack() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.MoleBase class method) (pyscf.pbc.gto.cell.Cell class method) unpack_() (pyscf.gto.mole.MoleBase method) (pyscf.pbc.gto.cell.Cell method) unpack_eri_1() (in module pyscf.adc.radc_ao2mo) (in module pyscf.adc.uadc_ao2mo) unpack_eri_2() (in module pyscf.adc.radc_ao2mo) unpack_row() (in module pyscf.lib.numpy_helper)

unpack_tril() (in module pyscf.lib.numpy_helper) (in module pyscf.pbc.tools.tril) unpack_uniq_var() (in module pyscf.scf.hf) (pyscf.grad.mspdft.Gradients method) (pyscf.grad.mspdft.MSPDFTLagPrec method) (pyscf.grad.sacasscf.Gradients method) (pyscf.grad.sacasscf.SACASLagPrec method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.soscf.ciah.CIAHOptimizerMixin method) unpack_vot() (in module pyscf.mcpdft.tfnal_derivs) unregister_custom_functional_() (in module pyscf.dft.libxc) unregister_otfnal() (in module pyscf.mcpdft.otfnal) update() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.gto.mole.MoleBase method) (pyscf.lib.diis.DIIS method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.mdf.MDF method) (pyscf.scf.diis.ADIIS method) (pyscf.scf.diis.CDIIS method) (pyscf.scf.diis.EDIIS method) (pyscf.scf.hf.SCF method) update_() (pyscf.scf.hf.SCF method) update_amps() (in module pyscf.cc.ccsd) (in module pyscf.cc.gccsd) (in module pyscf.cc.qcisd) (in module pyscf.cc.qcisd_slow) (in module pyscf.cc.rccsd) (in module pyscf.cc.rccsd_slow) (in module pyscf.cc.uccsd) (in module pyscf.cc.uccsd_slow) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.pbc.cc.kccsd) (in module pyscf.pbc.cc.kccsd_rhf) (in module pyscf.pbc.cc.kccsd_rhf_ksymm) (in module pyscf.pbc.cc.kccsd_uhf) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.qcisd.QCISD method) (pyscf.cc.qcisd_slow.QCISD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.mp.dfgmp2.DFGMP2 method) (pyscf.mp.dfmp2.DFRMP2 method) (pyscf.mp.dfump2.DFUMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2Base method) (pyscf.mp.mp2.RMP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) update_ao2mo() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.newton_casscf.CASSCF method) update_casdm() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) update_cc() (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.mdf.MDF method) update_custom_functional_() (in module pyscf.dft.libxc) update_from_chk() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.gto.mole.MoleBase method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.scf.hf.SCF method) update_from_chk_() (pyscf.agf2.ragf2.RAGF2 method) (pyscf.cc.momgfccsd.MomGFCCSD method) (pyscf.scf.hf.SCF method) update_jk_in_ah() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) update_lambda() (in module pyscf.cc.ccsd_lambda) (in module pyscf.cc.ccsd_t_lambda) (in module pyscf.cc.ccsd_t_lambda_slow) (in module pyscf.cc.gccsd_lambda) (in module pyscf.cc.gccsd_t_lambda) (in module pyscf.cc.rccsd_lambda) (in module pyscf.cc.uccsd_lambda) (in module pyscf.cc.uccsd_t_lambda) update_mf() (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.fft.FFTDF method) update_mp() (pyscf.pbc.df.df.GDF method) (pyscf.pbc.df.mdf.MDF method) update_orb_ci() (in module pyscf.mcscf.newton_casscf) update_rotate_matrix() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.x2c.newton_ah.SecondOrderX2CRHF method) (pyscf.x2c.newton_ah.SecondOrderX2CUHF method) updateVecs() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) URPA (class in pyscf.gw.urpa) use_loose_rcut (pyscf.pbc.gto.cell.Cell attribute) use_particle_mesh_ewald (pyscf.pbc.gto.cell.Cell attribute) uspatial2spin() (in module pyscf.cc.uccsd_slow)

V

vec_lowdin() (in module pyscf.lo.orth) vec_schmidt() (in module pyscf.lo.orth) vector_size() (in module pyscf.pbc.adc.kadc_rhf_ea) (in module pyscf.pbc.adc.kadc_rhf_ip) (in module pyscf.pbc.cc.eom_kccsd_rhf_ea) (in module pyscf.pbc.cc.eom_kccsd_rhf_ip) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEE method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_rccsd.EOMEETriplet method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEA method) (pyscf.cc.eom_uccsd.EOMEE method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.eom_uccsd.EOMIP method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.ci.gcisd.GCISD method) (pyscf.ci.ucisd.UCISD method) (pyscf.pbc.adc.kadc_rhf_ea.RADCEA method) (pyscf.pbc.adc.kadc_rhf_ip.RADCIP method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESpinFlip method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEETriplet method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.ci.kcis_rhf.KCIS method) vector_to_amplitudes() (in module pyscf.cc.ccsd) (in module pyscf.cc.uccsd) (in module pyscf.pbc.cc.eom_kccsd_rhf_ea) (in module pyscf.pbc.cc.eom_kccsd_rhf_ip) (in module pyscf.pbc.cc.kccsd_uhf) (pyscf.cc.ccsd.CCSDBase method) (pyscf.cc.eom_gccsd.EOMEA method) (pyscf.cc.eom_gccsd.EOMEE method) (pyscf.cc.eom_gccsd.EOMIP method) (pyscf.cc.eom_rccsd.EOMEA method) (pyscf.cc.eom_rccsd.EOMEESinglet method) (pyscf.cc.eom_rccsd.EOMEESpinFlip method) (pyscf.cc.eom_rccsd.EOMEETriplet method) (pyscf.cc.eom_rccsd.EOMIP method) (pyscf.cc.eom_uccsd.EOMEA method) (pyscf.cc.eom_uccsd.EOMEESpinFlip method) (pyscf.cc.eom_uccsd.EOMEESpinKeep method) (pyscf.cc.eom_uccsd.EOMIP method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMEE method) (pyscf.pbc.cc.eom_kccsd_ghf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMEESinglet method) (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMEA method) (pyscf.pbc.cc.eom_kccsd_uhf.EOMIP method) (pyscf.pbc.cc.kccsd.GCCSD method) (pyscf.pbc.cc.kccsd_rhf.RCCSD method) (pyscf.pbc.cc.kccsd_rhf_ksymm.KsymAdaptedRCCSD method) (pyscf.pbc.cc.kccsd_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method)

vector_to_amplitudes_ea() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) vector_to_amplitudes_ee() (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) vector_to_amplitudes_eomsf() (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) vector_to_amplitudes_ip() (in module pyscf.cc.eom_gccsd) (in module pyscf.cc.eom_rccsd) (in module pyscf.cc.eom_uccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (in module pyscf.pbc.cc.eom_kccsd_uhf) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) vector_to_amplitudes_s4() (in module pyscf.cc.ccsd) vector_to_amplitudes_singlet() (in module pyscf.pbc.cc.eom_kccsd_rhf) vector_to_amplitudes_triplet() (in module pyscf.cc.eom_rccsd) vector_to_nested() (in module pyscf.pbc.cc.kccsd_rhf) VectorComposer (class in pyscf.pbc.lib.kpts_helper) VectorSplitter (class in pyscf.pbc.lib.kpts_helper) VelocityVerlet (class in pyscf.md.integrators) verbose (pyscf.gto.mole.MoleBase attribute) (pyscf.lib.misc.StreamObject attribute) view() (in module pyscf.lib.misc) (pyscf.lib.misc.StreamObject method) vnuc_generator() (in module pyscf.eph.rhf) (pyscf.eph.rhf.EPH method) (pyscf.eph.rks.EPH method) (pyscf.eph.uhf.EPH method) (pyscf.eph.uks.EPH method) vol (pyscf.pbc.gto.cell.Cell property) vpcm (pyscf.solvent.ddcosmo.ddCOSMO property) vpploc_part1_nuc_grad() (in module pyscf.pbc.dft.multigrid.pp) (pyscf.pbc.dft.multigrid.multigrid_pair.MultiGridNumInt method) vpploc_part2_nuc_grad() (in module pyscf.pbc.gto.pseudo.pp_int) vppnl_nuc_grad() (in module pyscf.pbc.gto.pseudo.pp_int) vvo() (in module pyscf.lo.vvo)

W

W1oovv() (in module pyscf.pbc.cc.kintermediates_uhf) W1ovov() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) W1ovvo() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) W2oovv() (in module pyscf.pbc.cc.kintermediates_uhf) W2ovov() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) W2ovvo() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) warn() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) warn_pbc2d_eri() (in module pyscf.pbc.df.df_ao2mo) weight_orth() (in module pyscf.lo.orth) weighted_average_densities() (in module pyscf.mcpdft.lpdft) weighted_coulG() (in module pyscf.pbc.df.aft) (pyscf.pbc.df.aft.AFTDFMixin method) (pyscf.pbc.df.mdf.MDF method) (pyscf.pbc.df.rsdf.RSGDF method) (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) weighted_coulG_LR() (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) weighted_coulG_SR() (pyscf.pbc.scf.rsjk.RangeSeparatedJKBuilder method) weights (pyscf.mcscf.addons.StateAverageMCSCF property) (pyscf.pbc.dft.gen_grid.UniformGrids property) wfnsym (pyscf.mcscf.casci_symm.SymAdaptedCASCI property) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF property) (pyscf.scf.hf_symm.SymAdaptedRHF property) (pyscf.scf.hf_symm.SymAdaptedROHF property) (pyscf.scf.uhf_symm.SymAdaptedUHF property) WfnSymmetryError with_breit (pyscf.scf.dhf.DHF attribute) with_common_orig() (pyscf.gto.mole.MoleBase method) with_common_origin() (pyscf.gto.mole.MoleBase method) with_dep4 (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) with_df (pyscf.agf2.dfragf2.DFRAGF2 property) (pyscf.agf2.dfuagf2.DFUAGF2 property) with_doc() (in module pyscf.lib.misc) with_gaunt (pyscf.scf.dhf.DHF attribute) with_integral_screen() (pyscf.gto.mole.MoleBase method) with_long_range_coulomb() (pyscf.gto.mole.MoleBase method) with_multiproc_nproc (class in pyscf.lib.misc) with_omp_threads (class in pyscf.lib.misc) with_range_coulomb() (pyscf.gto.mole.MoleBase method) with_rinv_as_nucleus() (pyscf.gto.mole.MoleBase method) with_rinv_at_nucleus() (pyscf.gto.mole.MoleBase method) with_rinv_orig() (pyscf.gto.mole.MoleBase method) with_rinv_origin() (pyscf.gto.mole.MoleBase method) with_rinv_zeta() (pyscf.gto.mole.MoleBase method) with_short_range_coulomb() (pyscf.gto.mole.MoleBase method) with_soc (pyscf.scf.ghf.GHF attribute) with_ssss (pyscf.scf.dhf.DHF attribute) WithSolventGrad (class in pyscf.solvent.grad.ddcosmo_tdscf_grad) (class in pyscf.solvent.grad.pcm) WithSolventHess (class in pyscf.solvent.hessian.pcm) Woooo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf)

Wooov() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf) Woovo() (in module pyscf.cc.uintermediates) (in module pyscf.pbc.cc.kintermediates_uhf) Woovv() (in module pyscf.pbc.cc.kintermediates_uhf) Wovoo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) Wovov() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) Wovvo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf) wrap_int3c() (in module pyscf.pbc.df.incore) wrap_int3c1e_nuc_grad() (in module pyscf.pbc.df.incore) wrap_int3c_nospltbas() (in module pyscf.pbc.df.rsdf_helper) wrap_int3c_sum_auxbas() (in module pyscf.pbc.df.incore) write() (pyscf.tools.chgcar.CHGCAR method) (pyscf.tools.cubegen.Cube method) write_ci() (in module pyscf.tools.wfn_format) write_cosmo_file() (in module pyscf.solvent.cosmors) write_eri() (in module pyscf.tools.fcidump) write_hcore() (in module pyscf.tools.fcidump) write_head() (in module pyscf.tools.fcidump) write_mo() (in module pyscf.tools.wfn_format) Wvovv() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) Wvvov() (in module pyscf.cc.uintermediates) (in module pyscf.pbc.cc.kintermediates_uhf) Wvvvo() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf) Wvvvo_incore() (in module pyscf.cc.uintermediates_slow) Wvvvv() (in module pyscf.cc.gintermediates) (in module pyscf.cc.rintermediates) (in module pyscf.cc.uintermediates_slow) (in module pyscf.pbc.cc.kintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf)

X

x (pyscf.gw.gw_slow.LoggingFunction property) X2C (in module pyscf.x2c.x2c) X2C() (in module pyscf.dft) (in module pyscf.scf) x2c() (pyscf.dft.dks.DKS method) (pyscf.dft.dks.RDKS method) (pyscf.mcscf.casci.CASBase method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.SCF method) x2c1e() (pyscf.dft.dks.DKS method) (pyscf.dft.dks.RDKS method) (pyscf.mcscf.casci.CASBase method) (pyscf.pbc.dft.gks.GKS method) (pyscf.pbc.dft.kgks.KGKS method) (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.pbc.scf.khf_ksymm.KsymAdaptedKSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.SCF method)

x2c1e_ghf() (in module pyscf.x2c.x2c) X2C1E_GSCF (class in pyscf.pbc.x2c.x2c1e) (class in pyscf.x2c.x2c) x2c1e_gscf() (in module pyscf.pbc.x2c.x2c1e) X2C_HF() (in module pyscf.scf) X2C_KS() (in module pyscf.dft) X2C_RHF (in module pyscf.x2c.x2c) X2C_RKS (in module pyscf.x2c.dft) X2C_SCF (in module pyscf.x2c.x2c) X2C_UHF (in module pyscf.x2c.x2c) X2C_UKS (in module pyscf.x2c.dft) X2CHelperBase (class in pyscf.x2c.x2c) x2chf_stability() (in module pyscf.x2c.stability) xc_reference() (in module pyscf.dft.libxc) xc_response() (in module pyscf.grad.mcpdft) xc_type (pyscf.dft.libxc.XCFunctionalCache property) xc_type() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) XCFunctionalCache (class in pyscf.dft.libxc) xctype (pyscf.mcpdft.otfnal.otfnal property) xuncontract (pyscf.pbc.x2c.sfx2c1e.PBCX2CHelper attribute) (pyscf.x2c.x2c.X2CHelperBase attribute)

Y

y (pyscf.gw.gw_slow.LoggingFunction property)

Ylm() (in module pyscf.pbc.gto.pseudo.pp) Ylm_real() (in module pyscf.pbc.gto.pseudo.pp)

Z

zdot() (in module pyscf.lib.numpy_helper) zdotCN() (in module pyscf.lib.numpy_helper) zdotNC() (in module pyscf.lib.numpy_helper) zdotNN() (in module pyscf.lib.numpy_helper) zeros() (in module pyscf.lib.numpy_helper) (in module pyscf.pbc.lib.ktensor) (pyscf.pbc.lib.ktensor.KsymmArray static method)

zip_kpoints() (in module pyscf.pbc.cc.kccsd_t_rhf) zmat() (in module pyscf.gto.mole) zmat2cart() (in module pyscf.gto.mole)