Index

A

a2v() (in module pyscf.ccn.pyscf_helpers) a2v_sym() (in module pyscf.ccn.pyscf_helpers) ab2full() (in module pyscf.tdscf.common_slow) ab2mkk() (in module pyscf.tdscf.common_slow) 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_slow) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.hci.hci.SelectedCI method) AbstractIMDS (class in pyscf.gw.gw_slow) ADC() (in module pyscf.adc) add() (pyscf.ccn.util.Intervals method) add_mm_charges() (in module pyscf.qmmm.itrf) add_mm_charges_grad() (in module pyscf.qmmm.itrf) add_vvvv_() (in module pyscf.pbc.cc.kccsd_rhf) (in module pyscf.pbc.cc.kccsd_uhf) addr2str() (in module pyscf.fci.cistring) addr2str_o0() (in module pyscf.fci.cistring) addr2str_o1() (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) ah_conv_tol (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer 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.CIAHOptimizer attribute) ah_lindep (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) ah_max_cycle (pyscf.lo.boys.Boys attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) ah_scheduler() (pyscf.mcscf.mc1step.CASSCF method) ah_start_cycle (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) ah_start_tol (pyscf.lo.boys.Boys attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) ah_trust_region (pyscf.lo.boys.Boys attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) alias() (in module pyscf.lib.misc) alias_axes() (in module pyscf.symm.geom) align() (in module pyscf.prop.esr.uhf) (in module pyscf.prop.gtensor.uhf) (pyscf.prop.esr.uhf.ESR method) (pyscf.prop.gtensor.uhf.GTensor method) allocateVecs() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) 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.CCSD 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_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) analyze() (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.rhf) (in module pyscf.tdscf.uhf) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI 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.ghf_symm.GHF 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.rhf.TDA method) (pyscf.tdscf.uhf.TDA method) (pyscf.x2c.x2c.X2C_UHF method) analyze_wfnsym() (in module pyscf.tdscf.rhf) ao2mo() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.dfccsd.RCCSD 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.GW method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.mp.dfmp2.DFMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 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_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.gto.cell.Cell method) (pyscf.pbc.mp.mp2.GMP2 method) (pyscf.pbc.mp.mp2.RMP2 method) (pyscf.pbc.mp.mp2.UMP2 method) (pyscf.pbc.tdscf.kproxy_supercell.TDProxy method) (pyscf.tdscf.common_slow.TDBase method) (pyscf.tdscf.proxy.TDProxy method) (pyscf.tdscf.rhf_slow.PhysERI method) (pyscf.tdscf.rhf_slow.TDRHF 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_k() (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI method) ao2mo_level (pyscf.mcscf.mc1step.CASSCF attribute) ao_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) ao_loc() (pyscf.gto.mole.Mole property) ao_loc_2c() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) ao_loc_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) aoR_loop() (pyscf.pbc.df.fft.FFTDF method) aoslice_2c_by_atom() (pyscf.gto.mole.Mole method) aoslice_by_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) aoslice_nr_by_atom() (pyscf.gto.mole.Mole method) applied_count_condition() (pyscf.ccn.util.StrictCounter method) apply() (pyscf.gto.mole.Mole method) (pyscf.lib.misc.StreamObject method) (pyscf.scf.hf.SCF method) applyfield() (pyscf.rt.tdfields.FIELDS method) approx (pyscf.pbc.x2c.sfx2c1e.X2C attribute) (pyscf.x2c.x2c.X2C attribute) approx_cas_integral() (pyscf.mcscf.umc1step.UCASSCF method) approx_hessian() (in module pyscf.mcscf.df) (pyscf.mcscf.mc1step.CASSCF method) arg_first_match() (in module pyscf.lib.misc) argsort_coords() (in module pyscf.symm.geom) argunique() (in module pyscf.hci.hci) argunique_ctypes() (in module pyscf.hci.hci) Arnoldi (class in pyscf.pbc.lib.arnoldi) (class in pyscf.pbc.lib.linalg_helper) as_pyscf_method() (in module pyscf.geomopt.addons) as_scanner() (in module pyscf.cc.ccsd) (in module pyscf.ci.cisd) (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.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.pbc.scf.khf) (in module pyscf.scf.hf) (in module pyscf.tdscf.rhf) (pyscf.cc.ccsd.CCSD method) (pyscf.ci.cisd.CISD 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.Gradients method) (pyscf.grad.rhf.GradientsBasics method) (pyscf.grad.tdrhf.Gradients method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mp.mp2.MP2 method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) (pyscf.tdscf.rhf.TDA method) as_SCIvector() (in module pyscf.hci.hci) as_SCIvector_if_not() (in module pyscf.hci.hci) 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) assert_scf_converged() (in module pyscf.pbc.tdscf.kproxy_supercell) async_io (pyscf.cc.ccsd.CCSD attribute) (pyscf.ci.cisd.CISD attribute) atom_charge() (pyscf.gto.mole.Mole method) atom_charges() (pyscf.gto.mole.Mole method) atom_coord() (pyscf.gto.mole.Mole method) atom_coords() (pyscf.gto.mole.Mole method) atom_mass_list() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) atom_nelec_core() (pyscf.gto.mole.Mole method) atom_nshells() (pyscf.gto.mole.Mole method) atom_pure_symbol() (pyscf.gto.mole.Mole method) atom_shell_ids() (pyscf.gto.mole.Mole method) atom_symbol() (pyscf.gto.mole.Mole method) atom_types() (in module pyscf.gto.mole) AtomHF1e (class in pyscf.scf.atom_hf) atomic_init_guess() (in module pyscf.lo.boys) atomic_pops() (in module pyscf.lo.pipek) (pyscf.lo.pipek.PipekMezey method) 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) AtomSphericAverageRHF (class in pyscf.scf.atom_hf) aug_etb() (in module pyscf.df.addons) aug_etb_for_dfbasis() (in module pyscf.df.addons) 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) auxbar() (pyscf.pbc.df.df.GDF method) auxbasis() (pyscf.df.df.DF property) (pyscf.pbc.df.df.GDF property) (pyscf.sgx.sgx.SGX property) auxmol_set() (pyscf.rt.tdscf.RTTDSCF method) avas() (in module pyscf.mcscf.avas)

B

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) bas_angular() (pyscf.gto.mole.Mole method) bas_atom() (pyscf.gto.mole.Mole method) bas_coord() (pyscf.gto.mole.Mole method) bas_ctr_coeff() (pyscf.gto.mole.Mole method) bas_exp() (pyscf.gto.mole.Mole method) bas_kappa() (pyscf.gto.mole.Mole method) bas_len_cart() (pyscf.gto.mole.Mole method) bas_len_spinor() (pyscf.gto.mole.Mole method) bas_nctr() (pyscf.gto.mole.Mole method) bas_nprim() (pyscf.gto.mole.Mole method) bas_rcut() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) base_imds (pyscf.gw.gw_slow.GW attribute) (pyscf.pbc.gw.kgw_slow.GW attribute) (pyscf.pbc.gw.kgw_slow_supercell.GW attribute) basis (pyscf.pbc.x2c.sfx2c1e.X2C attribute) (pyscf.x2c.x2c.X2C attribute) BasisNotFoundError becke() (in module pyscf.dft.radi) becke_atomic_radii_adjust() (in module pyscf.dft.radi) 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)

block_loop() (pyscf.dft.numint.NumInt method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) blockdim (pyscf.df.df.DF attribute) Boys (class in pyscf.lo.boys) bp() (in module pyscf.lib.misc) build() (pyscf.df.df.DF method) (pyscf.df.df.DF4C method) (pyscf.dft.gen_grid.Grids method) (pyscf.gto.mole.Mole method) (pyscf.pbc.df.df.GDF method) (pyscf.pbc.dft.gen_grid.BeckeGrids method) (pyscf.pbc.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.multigrid.MultiGridFFTDF method) (pyscf.pbc.gto.cell.Cell method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf_symm.GHF 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.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.DDCOSMO method) (pyscf.solvent.ddpcm.DDPCM method) (pyscf.x2c.x2c.X2C_UHF method)

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_int_p (in module pyscf.lib.misc) c_null_ptr (in module pyscf.lib.misc) cache_fake_multipoles() (in module pyscf.solvent.ddcosmo) cache_xc_kernel() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) call_in_background (class in pyscf.lib.misc) 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.CASCI 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.CASCI 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.GHF 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.CASCI method) capture_stdout (class in pyscf.lib.misc) cart (pyscf.gto.mole.Mole 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.Mole 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.Mole 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.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) cas_natorb_() (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) CASCI (class in pyscf.doci.doci_mcscf) (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.mcscf) casci() (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) caslst_by_irrep() (in module pyscf.mcscf.addons) CASSCF (class in pyscf.doci.doci_mcscf) (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.mcscf) (pyscf.scf.hf.RHF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.rohf.ROHF method) CC (in module pyscf.cc.ccsd) cc2 (pyscf.cc.ccsd.CCSD 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_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_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_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_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) cc_Wvovo() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) 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_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.CCSD 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.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_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.gccsd.GCCSD method) (pyscf.cc.rccsd.RCCSD 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) cdft() (in module pyscf.pbc.dft.cdft) CDIIS (class in pyscf.scf.diis) Cell (class in pyscf.pbc.gto.cell) cell_plus_imgs() (in module pyscf.pbc.tools.pbc) cg_spin() (in module pyscf.symm.cg) 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_given_symm() (in module pyscf.symm.geom) check_irrep_nelec() (in module pyscf.scf.hf_symm) check_k_grids() (in module pyscf.pbc.prop.polarizability.rhf) check_kpt_antiperm_symmetry() (in module pyscf.pbc.lib.kpts_helper) check_read_success() (in module pyscf.pbc.cc.kccsd_t_rhf) check_sanity() (in module pyscf.lib.misc) (pyscf.lib.misc.StreamObject method) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF 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.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.tdscf.rhf.TDA method) 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) CHGCAR (class in pyscf.tools.chgcar) 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) ci_coeff_cutoff (pyscf.fci.selected_ci.SelectedCI attribute) ci_grad_trust_region (pyscf.mcscf.mc1step.CASSCF attribute) ci_response_space (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) ci_update_dep() (pyscf.mcscf.mc1step.CASSCF property)

CIAHOptimizer (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.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.pbc.scf.rohf.ROHF attribute) (pyscf.scf.rohf.ROHF attribute) CISD() (in module pyscf.ci) (in module pyscf.pbc.ci) cisd() (pyscf.ci.cisd.CISD method) CISD() (pyscf.pbc.scf.ghf.GHF method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) 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) class_as_method() (in module pyscf.lib.misc) classify_ecp_pseudo() (in module pyscf.pbc.gto.cell) clean() (pyscf.ccn.util.StrictCounter method) clear() (pyscf.ccn.util.OneToOne method) closest_axes() (in module pyscf.symm.geom) cmd_args() (in module pyscf.gto.cmd_args) compress_approx() (pyscf.mrpt.nevpt2.NEVPT method) compute_amplitudes() (in module pyscf.adc.uadc) (pyscf.adc.uadc.UADC method) compute_amplitudes_energy() (in module pyscf.adc.uadc) compute_energy() (in module pyscf.adc.uadc) (pyscf.adc.uadc.UADC method) compute_trans_moments() (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP 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.Mole method) construct_tdm() (pyscf.gw.gw_slow.IMDS method) (pyscf.pbc.gw.kgw_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_spin0_symm) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_symm) (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_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) contract_2e() (in module pyscf.doci.doci_slow) (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_symm) (in module pyscf.fci.direct_uhf) (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.hci.hci) (pyscf.doci.doci_slow.DOCI 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_symm.FCISolver method) (pyscf.fci.direct_uhf.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) (pyscf.hci.hci.SelectedCI method) contract_2e_ctypes() (in module pyscf.hci.hci) 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_ep() (in module pyscf.fci.direct_ep) contract_pp() (in module pyscf.fci.direct_ep) contract_ss() (in module pyscf.fci.selected_ci) (in module pyscf.fci.spin_op) (in module pyscf.hci.hci) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.hci.hci.SelectedCI method) conv_check (pyscf.scf.hf.SCF attribute) conv_tol (pyscf.cc.ccsd.CCSD 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.Boys attribute) (pyscf.lo.pipek.PipekMezey attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.mp.mp2.MP2 attribute) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.kuhf.KUHF attribute) (pyscf.pbc.tdscf.krhf.TDA attribute) (pyscf.pbc.tdscf.kuhf.TDA attribute) (pyscf.scf.dhf.DHF attribute) (pyscf.scf.hf.SCF attribute) (pyscf.tdscf.rhf.TDA attribute) conv_tol_grad (pyscf.lo.boys.Boys 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.CIAHOptimizer attribute) conv_tol_normt (pyscf.cc.ccsd.CCSD attribute) (pyscf.cc.gccsd.GCCSD attribute) (pyscf.cc.uccsd.UCCSD attribute) (pyscf.mp.mp2.MP2 attribute) conv_tol_residual (pyscf.fci.direct_spin1.FCIBase attribute) converged() (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) convert_from_() (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.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.uhf.UHF method) convert_lzsym() (in module pyscf.cornell_shci.symmetry) convert_mo_coeff() (in module pyscf.pbc.cc.kccsd_uhf) convert_orbsym() (in module pyscf.cornell_shci.symmetry) 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_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) (in module pyscf.pbc.gto.cell) (pyscf.ccn.util.OneToOne method) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell 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.edmiston.EdmistonRuedenberg method) (pyscf.lo.pipek.PipekMezey method) (pyscf.soscf.ciah.CIAHOptimizer method) cphf_conv_tol (pyscf.grad.tdrhf.Gradients attribute) cphf_max_cycle (pyscf.grad.tdrhf.Gradients attribute) cphf_with_freq() (in module pyscf.pbc.prop.polarizability.rhf) (in module pyscf.prop.polarizability.rhf) 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) (in module pyscf.hci.hci) 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_mol() (in module pyscf.qmmm.mm_mole) create_t3_eris() (in module pyscf.pbc.cc.kccsd_t_rhf) ctypes_stdout (in module pyscf.lib.misc) Cube (class in pyscf.tools.cubegen) current_memory() (in module pyscf.lib.misc) cutoff_to_gs() (in module pyscf.pbc.tools.pbc) cutoff_to_mesh() (in module pyscf.pbc.tools.pbc) cylindrical_init_guess() (in module pyscf.fci.addons)

D

d2h_subgroup() (in module pyscf.cornell_shci.symmetry) d2t() (in module pyscf.ccn.util) damp (pyscf.scf.hf.SCF attribute) damp_factor() (pyscf.scf.hf.SCF property) damping() (in module pyscf.scf.hf) davidson() (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) (pyscf.fci.direct_spin1_symm.FCISolver attribute) DavidsonZL (class in pyscf.pbc.lib.linalg_helper) DDCOSMO (class in pyscf.solvent.ddcosmo) DDCOSMO() (in module pyscf.solvent) ddCOSMO() (in module pyscf.solvent) DDCOSMO() (pyscf.tdscf.rhf.TDA method) ddCOSMO() (pyscf.tdscf.rhf.TDA method) 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) ddcosmo_for_tdscf() (in module pyscf.solvent.ddcosmo) ddot() (in module pyscf.lib.numpy_helper) DDPCM (class in pyscf.solvent.ddpcm) DDPCM() (in module pyscf.solvent) ddPCM() (in module pyscf.solvent) DDPCM() (pyscf.tdscf.rhf.TDA method) ddPCM() (pyscf.tdscf.rhf.TDA method) 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) ddpcm_for_tdscf() (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) 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) delley() (in module pyscf.dft.radi) density() (in module pyscf.tools.chgcar) (in module pyscf.tools.cubegen) density_fit (pyscf.semiempirical.mindo3.RMINDO3 attribute) (pyscf.semiempirical.mindo3.UMINDO3 attribute) 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.scf) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.mcscf.casci.CASCI method) (pyscf.mp.mp2.MP2 method) (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.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) 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 (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) DFMP2 (class in pyscf.mp.dfmp2) (pyscf.scf.rohf.ROHF attribute) (pyscf.scf.uhf.UHF attribute) DFMP2() (pyscf.scf.hf.RHF method) DFT() (in module pyscf.dft) 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) dia() (in module pyscf.prop.esr.uhf) (in module pyscf.prop.gtensor.uhf) (in module pyscf.prop.magnetizability.rhf) (in module pyscf.prop.magnetizability.rks) (in module pyscf.prop.magnetizability.uhf) (in module pyscf.prop.magnetizability.uks) (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.uhf) (in module pyscf.prop.nsr.rhf) (in module pyscf.prop.nsr.uhf) (in module pyscf.prop.rotational_gtensor.rhf) (in module pyscf.prop.rotational_gtensor.rks) (in module pyscf.prop.rotational_gtensor.uhf) (in module pyscf.prop.rotational_gtensor.uks) (pyscf.prop.esr.uhf.ESR method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.magnetizability.rhf.Magnetizability method) (pyscf.prop.magnetizability.rks.Magnetizability method) (pyscf.prop.magnetizability.uhf.Magnetizability method) (pyscf.prop.magnetizability.uks.Magnetizability method) (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.nmr.uhf.NMR method) (pyscf.prop.nsr.rhf.NSR method) (pyscf.prop.nsr.uhf.NSR method) (pyscf.prop.rotational_gtensor.rhf.RotationalGTensor method) (pyscf.prop.rotational_gtensor.rks.RotationalGTensor method) (pyscf.prop.rotational_gtensor.uhf.RotationalGTensor method) (pyscf.prop.rotational_gtensor.uks.RotationalGTensor method) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) diagonalize_asymm() (in module pyscf.pbc.lib.linalg_helper) DIIS (class in pyscf.lib.diis) (in module pyscf.scf.diis) diis (pyscf.cc.ccsd.CCSD attribute) DIIS (pyscf.scf.hf.SCF attribute) diis (pyscf.scf.hf.SCF attribute) diis_file (pyscf.cc.ccsd.CCSD attribute) (pyscf.scf.hf.SCF attribute) diis_space (pyscf.cc.ccsd.CCSD attribute) (pyscf.scf.hf.SCF attribute) diis_space_rollback (pyscf.scf.hf.SCF attribute) diis_start_cycle (pyscf.cc.ccsd.CCSD attribute) (pyscf.scf.hf.SCF attribute) diis_start_energy_diff (pyscf.cc.ccsd.CCSD attribute) dip_moment() (in module pyscf.pbc.prop.polarizability.rhf) (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.prop.polarizability.rhf.Polarizability method) (pyscf.pbc.scf.hf.SCF 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.x2c.x2c.X2C_UHF method)

dipole() (in module pyscf.prop.polarizability.rhf) (in module pyscf.prop.polarizability.uhf) (pyscf.rt.tdscf.RTTDSCF method) dipole_integral() (in module pyscf.lo.boys) direct (pyscf.cc.ccsd.CCSD attribute) (pyscf.ci.cisd.CISD attribute) direct_prod() (in module pyscf.symm.addons) direct_scf (pyscf.pbc.scf.hf.SCF attribute) (pyscf.pbc.scf.khf.KSCF attribute) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.kuhf.KUHF attribute) (pyscf.pbc.scf.rohf.ROHF attribute) (pyscf.pbc.scf.uhf.UHF attribute) (pyscf.scf.hf.SCF attribute) direct_scf_tol (pyscf.scf.hf.SCF attribute) direct_spin_spin() (in module pyscf.prop.zfs.uhf) direct_sum() (in module pyscf.lib.numpy_helper) DKS (class in pyscf.dft.dks) DKS() (in module pyscf.dft) (in module pyscf.scf) dm() (pyscf.solvent.ddcosmo.DDCOSMO property) Dmatrix() (in module pyscf.symm.Dmatrix) dmatrix() (in module pyscf.symm.Dmatrix) dmet_cas() (in module pyscf.mcscf.dmet_cas) DOCI (class in pyscf.doci.doci_slow) dot() (in module pyscf.ci.cisd) (in module pyscf.lib.numpy_helper) dot_eri_dm() (in module pyscf.scf.hf) drop_exponent() (pyscf.pbc.gto.cell.Cell property) dRPA (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) (pyscf.dft.rks_symm.SymAdaptedROKS attribute) (pyscf.dft.roks.ROKS attribute) dRPA() (in module pyscf.tdscf) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) dso_integral() (in module pyscf.prop.ssc.rhf) 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) (pyscf.dft.rks_symm.SymAdaptedROKS attribute) (pyscf.dft.roks.ROKS attribute) dTDA() (in module pyscf.tdscf) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) dump() (in module pyscf.lib.chkfile) dump_chk() (pyscf.cc.ccsd.CCSD method) (pyscf.ci.cisd.CISD method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) dump_chkfile_key() (in module pyscf.lib.chkfile) dump_flags() (pyscf.adc.uadc.UADC method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.eom_rccsd.EOM method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.ci.cisd.CISD method) (pyscf.df.df.DF 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.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_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.GradientsBasics method) (pyscf.grad.rks.Gradients method) (pyscf.grad.tdrhf.Gradients method) (pyscf.grad.uks.Gradients method) (pyscf.gw.gw.GW method) (pyscf.hci.hci.SelectedCI method) (pyscf.lo.boys.Boys method) (pyscf.lo.pipek.PipekMezey 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) (pyscf.mp.mp2.MP2 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.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS 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.scf.hf.SCF 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.prop.gtensor.dhf.GTensor method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.hfc.dhf.HyperfineCoupling method) (pyscf.prop.hfc.uhf.HyperfineCoupling method) (pyscf.prop.hfc.uks.HyperfineCoupling method) (pyscf.prop.magnetizability.rhf.Magnetizability method) (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.rotational_gtensor.rhf.RotationalGTensor method) (pyscf.prop.ssc.dhf.SpinSpinCoupling method) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uks.SpinSpinCoupling method) (pyscf.prop.zfs.uhf.ZeroFieldSplitting method) (pyscf.scf.atom_hf.AtomSphericAverageRHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf_symm.GHF 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.tdscf.rhf.TDA method) (pyscf.tdscf.uhf.TDA method) (pyscf.x2c.x2c.X2C method) (pyscf.x2c.x2c.X2C_UHF method) (pyscf.x2c.x2c.X2C_UKS method) dump_flags_gs() (pyscf.adc.uadc.UADC method) dump_input() (pyscf.gto.mole.Mole method) 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) 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_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.Mole 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() (in module pyscf.ccn.util) e_tot() (pyscf.cc.ccsd.CCSD property) (pyscf.ci.cisd.CISD property) (pyscf.fci.direct_spin1.FCIBase property) (pyscf.lib.misc.GradScanner property) (pyscf.mp.mp2.MP2 property) (pyscf.tdscf.rhf.TDA property) ea_adc() (pyscf.adc.uadc.UADC method) ea_adc_diag() (in module pyscf.adc.uadc) ea_adc_matvec() (in module pyscf.adc.uadc) ea_amplitudes_to_vector() (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) ea_compute_trans_moments() (in module pyscf.adc.uadc) ea_vector_desc() (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA property) ea_vector_to_amplitudes() (pyscf.pbc.cc.eom_kccsd_rhf.EOMEA method) eaccsd() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.ccsd.CCSD 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_rccsd_hybrid) (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_rccsd_hybrid) (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) ecc() (pyscf.cc.ccsd.CCSD 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) 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.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) EFG() (in module pyscf.pbc.prop.efg.rhf) (in module pyscf.prop.efg.dhf) (in module pyscf.prop.efg.rhf) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) eig() (in module pyscf.lib.linalg_helper) (in module pyscf.mcscf.casci_symm) (in module pyscf.scf.hf) (in module pyscf.scf.hf_symm) (in module pyscf.tdscf.common_slow) (pyscf.fci.direct_nosym.FCISolver method) (pyscf.fci.direct_spin1.FCIBase 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.AtomHF1e method) (pyscf.scf.atom_hf.AtomSphericAverageRHF method) (pyscf.scf.ghf_symm.GHF 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) eigGeneral() (in module pyscf.pbc.lib.linalg_helper) eigh() (in module pyscf.lib.linalg_helper) (in module pyscf.symm.addons) eigh_by_blocks() (in module pyscf.lib.linalg_helper) eigs() (in module pyscf.pbc.lib.linalg_helper) einsum() (in module pyscf.lib.numpy_helper) eip() (pyscf.cc.eom_rccsd.EOMIP property) elements() (pyscf.gto.mole.Mole property) elements_calc() (pyscf.tdscf.common_slow.VindTracker property) elements_total() (pyscf.tdscf.common_slow.VindTracker property) emp2() (pyscf.mp.mp2.MP2 property) energy() (in module pyscf.cc.ccsd) (in module pyscf.cc.gccsd) (in module pyscf.cc.rccsd) (in module pyscf.cc.rccsd_hybrid) (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_spin0_symm) (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_uhf) (in module pyscf.solvent.ddcosmo) (in module pyscf.solvent.ddpcm) (pyscf.cc.ccsd.CCSD 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.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 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.rt.tdscf.RTTDSCF method) (pyscf.solvent.ddcosmo.DDCOSMO method) energy_elec() (in module pyscf.dft.rks) (in module pyscf.dft.uks) (in module pyscf.pbc.dft.kuks) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.kuhf) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.dft.dks.DKS 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.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (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.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.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.x2c.x2c.X2C_UKS method) energy_f12() (in module pyscf.mp.mp2f12_slow) energy_gs_d() (in module pyscf.ccn.equations) energy_gs_s() (in module pyscf.ccn.equations) energy_gs_sd() (in module pyscf.ccn.equations) energy_gs_sdt() (in module pyscf.ccn.equations) energy_nuc() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (in module pyscf.semiempirical.mindo3) (pyscf.gto.mole.Mole method) (pyscf.mcscf.casci.CASCI method) (pyscf.pbc.gto.cell.Cell method) (pyscf.pbc.scf.hf.SCF method) (pyscf.scf.hf.SCF method) (pyscf.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) energy_tot() (in module pyscf.scf.hf) (in module pyscf.semiempirical.mindo3) (pyscf.scf.hf.SCF method) (pyscf.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 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) enforce_symm_2p_spin() (in module pyscf.cc.eom_uccsd) enforce_symm_2p_spin_ea() (in module pyscf.cc.eom_uccsd) enforce_symm_2p_spin_ip() (in module pyscf.cc.eom_uccsd) enlarge_space() (in module pyscf.fci.selected_ci) (in module pyscf.fci.selected_ci_slow) (in module pyscf.fci.selected_ci_spin0) (in module pyscf.hci.hci) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.fci.selected_ci_spin0.SelectedCI method) (pyscf.fci.selected_ci_spin0_symm.SelectedCI method) (pyscf.hci.hci.SelectedCI method) entire_space() (pyscf.gw.gw_slow.AbstractIMDS method) (pyscf.gw.gw_slow.IMDS property) (pyscf.pbc.gw.kgw_slow_supercell.IMDS 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.ccsd.CCSD 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.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.eom_rccsd.EOMEETriplet method) eomee_method() (pyscf.cc.ccsd.CCSD 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.ccsd.CCSD 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.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) eq_ea_d() (in module pyscf.ccn.equations) eq_ea_s() (in module pyscf.ccn.equations) eq_ea_sd() (in module pyscf.ccn.equations) eq_ea_sdt() (in module pyscf.ccn.equations) eq_gs_d() (in module pyscf.ccn.equations) eq_gs_s() (in module pyscf.ccn.equations) eq_gs_sd() (in module pyscf.ccn.equations) eq_gs_sdt() (in module pyscf.ccn.equations) eq_ip_d() (in module pyscf.ccn.equations) eq_ip_s() (in module pyscf.ccn.equations) eq_ip_sd() (in module pyscf.ccn.equations) eq_ip_sdt() (in module pyscf.ccn.equations) eq_lambda_d() (in module pyscf.ccn.equations) eq_lambda_s() (in module pyscf.ccn.equations) eq_lambda_sd() (in module pyscf.ccn.equations) eq_lambda_sdt() (in module pyscf.ccn.equations) ER (in module pyscf.lo.edmiston) eri1 (pyscf.tdscf.rhf_slow.TDRHF attribute) eri4 (pyscf.pbc.tdscf.krhf_slow.TDRHF attribute) (pyscf.pbc.tdscf.krhf_slow_gamma.TDRHF attribute) (pyscf.pbc.tdscf.krhf_slow_supercell.TDRHF attribute) (pyscf.tdscf.rhf_slow.TDRHF attribute) eri8 (pyscf.pbc.tdscf.krhf_slow.TDRHF attribute) (pyscf.pbc.tdscf.krhf_slow_gamma.TDRHF attribute) (pyscf.pbc.tdscf.krhf_slow_supercell.TDRHF attribute) (pyscf.tdscf.rhf_slow.TDRHF attribute) eri_mknj() (pyscf.pbc.tdscf.krhf_slow.PhysERI method) (pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI method) (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI method) (pyscf.tdscf.common_slow.TDERIMatrixBlocks method) eri_mknj_k() (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI method) eri_ov() (pyscf.pbc.gw.kgw_slow.IMDS method) (pyscf.pbc.gw.kgw_slow_supercell.IMDS method) (pyscf.tdscf.common_slow.TDERIMatrixBlocks method) eris_hamiltonian() (in module pyscf.ccn.pyscf_helpers) error() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) error_for_ke_cutoff() (in module pyscf.pbc.gto.cell) ESR (class in pyscf.prop.esr.uhf) (class in pyscf.prop.esr.uks) estimate_eta() (in module pyscf.pbc.df.aft) estimate_eta_for_ke_cutoff() (in module pyscf.pbc.df.aft) estimate_ke_cutoff() (in module pyscf.pbc.gto.cell) estimate_ke_cutoff_for_eta() (in module pyscf.pbc.df.aft) eta (pyscf.gw.gw.GW attribute) eta() (pyscf.pbc.df.mdf.MDF property) etbs() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) eval_ao() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.r_numint.RNumInt method) (pyscf.gto.mole.Mole method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt 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.Mole method) (pyscf.pbc.gto.cell.Cell method) eval_mat() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.multigrid) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) eval_rho() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) eval_rho2() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) eval_xc() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.NumInt method) (pyscf.dft.r_numint.RNumInt method) ew_cut() (pyscf.pbc.gto.cell.Cell property) ew_eta() (pyscf.pbc.gto.cell.Cell property) ewald() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) excitation_level() (in module pyscf.hci.hci) exp_drop (pyscf.pbc.x2c.sfx2c1e.X2C attribute) exp_to_discard (pyscf.pbc.gto.cell.Cell attribute) exp_to_discard() (pyscf.pbc.df.mdf.MDF property) expand_etb() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) expand_etbs() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) expectation() (pyscf.rt.tdfields.FIELDS 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) 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.Gradients method) (pyscf.grad.rks.Gradients method) (pyscf.grad.uks.Gradients method) (pyscf.pbc.grad.krhf.Gradients method) extract_orbs() (in module pyscf.mcscf.ucasci) extract_rotation() (in module pyscf.mcscf.newton_casscf) (pyscf.soscf.ciah.CIAHOptimizer method) extrapolate() (pyscf.lib.diis.DIIS method)

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_vnl() (in module pyscf.pbc.gto.pseudo.pp_int) 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) 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_symm) (in module pyscf.fci.direct_uhf) 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_symm) (class in pyscf.fci.direct_uhf) fft() (in module pyscf.pbc.prop.polarizability.rhf) (in module pyscf.pbc.tools.pbc) fft_k_deriv() (in module pyscf.pbc.prop.polarizability.rhf) fft_k_deriv2() (in module pyscf.pbc.prop.polarizability.rhf) FFTDF (class in pyscf.pbc.df.fft) fftk() (in module pyscf.pbc.tools.pbc) FIELDS (class in pyscf.rt.tdfields) filatov_nuc_mod() (in module pyscf.gto.mole) fill_2c2e() (in module pyscf.df.incore) (in module pyscf.pbc.df.incore) find1() (in module pyscf.hci.hci) find_cabs() (in module pyscf.mp.mp2f12_slow) find_if() (in module pyscf.lib.misc) FindValenceAoIndices() (in module pyscf.mcscf.PiOS) finger() (in module pyscf.lib.misc) fingerprint() (in module pyscf.lib.misc) fix_spin (pyscf.mcscf.ucasci.UCASCI attribute) fix_spin() (in module pyscf.fci.addons) (in module pyscf.hci.hci) (pyscf.mcscf.casci.CASCI method) fix_spin_ (pyscf.mcscf.ucasci.UCASCI attribute) fix_spin_() (in module pyscf.fci.addons) (pyscf.mcscf.casci.CASCI 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) fockbuild() (pyscf.rt.tdscf.RTTDSCF method) 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) format_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) format_aux_basis() (in module pyscf.pbc.df.incore) format_basis() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) format_ecp() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) format_frozen_k() (in module pyscf.tdscf.common_slow) format_frozen_mol() (in module pyscf.tdscf.common_slow)

format_mask() (in module pyscf.tdscf.common_slow) format_pseudo() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) 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) Freq (in module pyscf.prop.freq.rhf) (in module pyscf.prop.freq.rks) (in module pyscf.prop.freq.uhf) (in module pyscf.prop.freq.uks) Frequency (class in pyscf.prop.freq.rhf) (class in pyscf.prop.freq.rks) (class in pyscf.prop.freq.uhf) (class in pyscf.prop.freq.uks) from_ase() (pyscf.pbc.gto.cell.Cell 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) (in module pyscf.hci.hci) from_fcidump() (pyscf.scf.hf.SCF method) 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.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) fromfile() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) frompointer() (in module pyscf.lib.numpy_helper) fromstring() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole 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_loop() (pyscf.pbc.df.aft.AFTDF method) full() (in module pyscf.ao2mo) (in module pyscf.ao2mo.incore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) full2ab() (in module pyscf.tdscf.common_slow) full2mkk() (in module pyscf.tdscf.common_slow) full_iofree() (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) fuse_auxcell() (in module pyscf.pbc.df.df) 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_cre_str_index_o0() (in module pyscf.fci.cistring) gen_cre_str_index_o1() (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_des_str_index_o0() (in module pyscf.fci.cistring) gen_des_str_index_o1() (in module pyscf.fci.cistring) 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.edmiston.EdmistonRuedenberg method) (pyscf.lo.pipek.PipekMezey method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.soscf.ciah.CIAHOptimizer method) 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.Hessian method) (pyscf.hessian.uhf.Hessian method) gen_linkstr() (pyscf.doci.doci_slow.DOCI method) (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_o0() (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.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP 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.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_partition() (in module pyscf.dft.gen_grid) (pyscf.dft.gen_grid.Grids method) gen_response() (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.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.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_symm) gen_strings4orblist() (in module pyscf.fci.cistring) gen_tda_hop() (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) gen_tda_operation() (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) gen_tdhf_operation() (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) 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) (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.uhf) (in module pyscf.prop.ssc.dhf) (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (pyscf.pbc.prop.polarizability.rhf.Polarizability 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.TDDFTNoHybrid method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.pbc.tdscf.uks.TDDFTNoHybrid method) (pyscf.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.uhf.Polarizability method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.TDDFTNoHybrid method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) general() (in module pyscf.ao2mo) (in module pyscf.ao2mo.incore) (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.outcore) (in module pyscf.ao2mo.r_outcore) genMatrix() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) genV0() (pyscf.pbc.lib.linalg_helper.DavidsonZL method) get() (pyscf.lib.misc.ProcessWithReturnValue method) (pyscf.lib.misc.ThreadWithReturnValue method) (pyscf.pbc.lib.kpts_helper.VectorSplitter method) get_ab() (in module pyscf.tdscf.rhf) (in module pyscf.tdscf.uhf) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.uhf.TDA 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.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_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_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_atomic_radii() (in module pyscf.solvent.ddcosmo) (pyscf.solvent.ddcosmo.DDCOSMO method) 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_becke_grids() (in module pyscf.pbc.dft.gen_grid) get_block_k_ix() (in module pyscf.pbc.tdscf.krhf_slow) get_bounding_sphere() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell 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_d1_diagnostic() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) get_d2_diagnostic() (in module pyscf.cc.ccsd) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD method) get_data_slices() (in module pyscf.pbc.cc.kccsd_t_rhf) get_diag() (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP 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.EOMIP method) (pyscf.cc.eom_rccsd_hybrid.HybridEOMEA method) (pyscf.cc.eom_rccsd_hybrid.HybridEOMIP 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.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_enuc() (pyscf.gto.mole.Mole 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.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_euler_angles() (in module pyscf.symm.Dmatrix) get_ewald_params() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) 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.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.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.rks) (in module pyscf.prop.nmr.uhf) (in module pyscf.prop.nmr.uks) (in module pyscf.scf.hf) (in module pyscf.scf.rohf) (in module pyscf.scf.uhf) (pyscf.mcscf.casci.CASCI 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.prop.esr.uhf.ESR method) (pyscf.prop.esr.uks.ESR method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.gtensor.uks.GTensor method) (pyscf.prop.magnetizability.rhf.Magnetizability method) (pyscf.prop.magnetizability.rks.Magnetizability method) (pyscf.prop.magnetizability.uhf.Magnetizability method) (pyscf.prop.magnetizability.uks.Magnetizability method) (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.nmr.rks.NMR method) (pyscf.prop.nmr.uhf.NMR method) (pyscf.prop.nmr.uks.NMR method) (pyscf.prop.nsr.rks.NSR method) (pyscf.prop.nsr.uhf.NSR method) (pyscf.prop.nsr.uks.NSR method) (pyscf.prop.rotational_gtensor.rks.RotationalGTensor method) (pyscf.prop.rotational_gtensor.uhf.RotationalGTensor method) (pyscf.prop.rotational_gtensor.uks.RotationalGTensor method) (pyscf.scf.hf.SCF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) get_freq_grid() (in module pyscf.extras.mbd.mbd) get_frozen_mask() (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.CCSD 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.GW method) (pyscf.mp.mp2.MP2 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.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kump2.KUMP2 method) get_full_t3p2() (in module pyscf.pbc.cc.kintermediates) get_g() (in module pyscf.gw.gw) (pyscf.gw.gw.GW method) get_g0() (pyscf.gw.gw.GW 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.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.AtomSphericAverageRHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.ghf_symm.GHF 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.CIAHOptimizer 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_h1() (in module pyscf.pbc.prop.polarizability.rhf) get_h1cas() (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) get_h1eff() (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) get_h2cas() (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) get_h2eff() (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) get_hcore (pyscf.semiempirical.rmindo3_grad.Gradients attribute) (pyscf.semiempirical.umindo3_grad.Gradients attribute) 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.semiempirical.mindo3) (in module pyscf.x2c.x2c) (pyscf.grad.dhf.GradientsBasics method) (pyscf.grad.rhf.GradientsBasics method) (pyscf.hessian.rhf.Hessian method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mrpt.nevpt2.NEVPT method) (pyscf.pbc.grad.krhf.GradientsBasics 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.x2c.sfx2c1e.SpinFreeX2C method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) (pyscf.x2c.sfx2c1e.SpinFreeX2C method) (pyscf.x2c.x2c.X2C method) (pyscf.x2c.x2c.X2C_UHF method) get_imds() (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP method) get_imds_ea() (in module pyscf.adc.uadc) get_imds_ip() (in module pyscf.adc.uadc) 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_symm) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.uhf) (in module pyscf.semiempirical.mindo3) (in module pyscf.x2c.x2c) (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP method) (pyscf.cc.ccsd.CCSD 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.doci.doci_slow.DOCI method) (pyscf.fci.direct_spin0.FCISolver 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.fci.selected_ci_symm.SelectedCI method) (pyscf.lo.boys.Boys 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.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.scf.hf.SCF method) (pyscf.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) get_init_guess_cis() (in module pyscf.pbc.cc.eom_kccsd_rhf) get_int1e() (in module pyscf.pbc.scf.scfint) get_int1e_cross() (in module pyscf.pbc.scf.scfint) get_irrep_nelec() (in module pyscf.scf.hf_symm) (in module pyscf.scf.uhf_symm) (pyscf.scf.ghf_symm.GHF 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.pbc.df.fft_jk) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.prop.gtensor.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.grad.rhf.GradientsBasics method) (pyscf.pbc.grad.krhf.GradientsBasics 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.rt.tdscf.RTTDSCF method) (pyscf.scf.hf.SCF method) get_j_amfi() (in module pyscf.prop.gtensor.uhf) 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) get_jk() (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.khf) (in module pyscf.prop.gtensor.uhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.scf.dhf) (in module pyscf.scf.ghf) (in module pyscf.scf.hf) (in module pyscf.scf.jk) (in module pyscf.semiempirical.mindo3) (in module pyscf.semiempirical.rmindo3_grad) (in module pyscf.sgx.sgx_jk) (in module pyscf.x2c.x2c) (pyscf.df.df.DF method) (pyscf.df.df.DF4C 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.GradientsBasics method) (pyscf.lo.edmiston.EdmistonRuedenberg method) (pyscf.mcscf.casci.CASCI 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.multigrid.MultiGridFFTDF method) (pyscf.pbc.grad.krhf.GradientsBasics 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.rt.tdscf.RTTDSCF 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.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) (pyscf.semiempirical.rmindo3_grad.Gradients method) (pyscf.semiempirical.umindo3_grad.Gradients method) (pyscf.sgx.sgx.SGX method) (pyscf.x2c.x2c.X2C_UHF method) get_jk_amfi() (in module pyscf.prop.gtensor.uhf) 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) 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.GradientsBasics method) (pyscf.pbc.grad.krhf.GradientsBasics 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.rt.tdscf.RTTDSCF method) (pyscf.scf.hf.SCF method)

get_k_deriv() (in module pyscf.pbc.prop.polarizability.rhf) get_k_e1() (pyscf.pbc.df.fft.FFTDF method) get_k_e1_kpts() (in module pyscf.pbc.df.fft_jk) get_k_ix() (pyscf.pbc.tdscf.krhf_slow.PhysERI method) 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_kconserv() (in module pyscf.pbc.lib.kpts_helper) 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_kpts() (pyscf.pbc.gto.cell.Cell method) get_lattice_Ls() (in module pyscf.pbc.tools.pbc) (pyscf.pbc.gto.cell.Cell method) get_mo_eri() (in module pyscf.ao2mo) (in module pyscf.pbc.ao2mo.eris) (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_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_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.CCSD 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.GW method) (pyscf.mp.mp2.MP2 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.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.CCSD 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.GW method) (pyscf.mp.mp2.MP2 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.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.rhf) (in module pyscf.tdscf.uhf) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.uhf.TDA method) get_nuc() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.df.fft) (in module pyscf.pbc.dft.multigrid) (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.dft.multigrid.MultiGridFFTDF method) get_nuc_g_factor() (in module pyscf.data.nucprop) 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.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.rohf) (in module pyscf.scf.uhf) (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.AtomSphericAverageRHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.ghf_symm.GHF 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.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) (pyscf.x2c.x2c.X2C_UHF method) get_omega() (in module pyscf.extras.mbd.mbd) get_orbsym() (in module pyscf.scf.ghf_symm) (in module pyscf.scf.hf_symm) (in module pyscf.scf.uhf_symm) (pyscf.scf.ghf_symm.GHF method) (pyscf.scf.hf_symm.SymAdaptedRHF method) (pyscf.scf.hf_symm.SymAdaptedROHF method) (pyscf.scf.uhf_symm.SymAdaptedUHF 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.scf.hf) (in module pyscf.pbc.scf.khf) (in module pyscf.pbc.scf.scfint) (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (pyscf.grad.dhf.GradientsBasics method) (pyscf.grad.rhf.GradientsBasics method) (pyscf.pbc.grad.krhf.GradientsBasics 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.prop.esr.uhf.ESR method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.magnetizability.rhf.Magnetizability method) (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.scf.dhf.DHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.SCF method) (pyscf.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) (pyscf.semiempirical.rmindo3_grad.Gradients method) (pyscf.semiempirical.umindo3_grad.Gradients method) (pyscf.x2c.x2c.X2C_UHF method) 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_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.dft.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.dft.multigrid.MultiGridFFTDF method) get_pp_loc_part1() (in module pyscf.pbc.df.aft) (in module pyscf.pbc.gto.pseudo.pp_int) get_pp_loc_part2() (in module pyscf.pbc.gto.pseudo.pp_int) get_pp_nl() (in module pyscf.pbc.gto.pseudo.pp_int) get_precond() (pyscf.tdscf.rhf.TDA method) get_projG() (in module pyscf.pbc.gto.pseudo.pp) get_rho() (in module pyscf.dft.numint) (in module pyscf.dft.r_numint) (in module pyscf.pbc.dft.krks) (in module pyscf.pbc.dft.kuks) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) (in module pyscf.pbc.dft.rks) (in module pyscf.pbc.dft.uks) (in module pyscf.pbc.scf.hf) (in module pyscf.pbc.scf.khf) (pyscf.dft.numint.NumInt method) (pyscf.dft.r_numint.RNumInt method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kroks.KROKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.dft.multigrid.MultiGridFFTDF method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt 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.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) 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_scaled_kpts() (pyscf.pbc.gto.cell.Cell method) get_SI() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) get_sigma_element() (in module pyscf.gw.gw) (pyscf.gw.gw_slow.AbstractIMDS method) (pyscf.gw.gw_slow.IMDS method) (pyscf.pbc.gw.kgw_slow.IMDS method) (pyscf.pbc.gw.kgw_slow_supercell.IMDS method) get_sparse_ov_transform() (in module pyscf.pbc.tdscf.kproxy_supercell) get_spec_factors() (in module pyscf.adc.uadc) (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP 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) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.uccsd.UCCSD 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.uadc) (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP method) get_transformation() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method) 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_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.roks) (in module pyscf.dft.uks) (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.krks) (in module pyscf.pbc.dft.kroks) (in module pyscf.pbc.dft.kuks) (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.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.DKS 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.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.grad.dhf.Gradients method) (pyscf.grad.rhf.Gradients method) (pyscf.grad.rks.Gradients method) (pyscf.grad.uhf.Gradients method) (pyscf.grad.uks.Gradients method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mrpt.nevpt2.NEVPT method) (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.grad.krhf.Gradients method) (pyscf.pbc.grad.krks.Gradients method) (pyscf.pbc.grad.kuhf.Gradients method) (pyscf.pbc.grad.kuks.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.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.X2C_UHF method) (pyscf.x2c.x2c.X2C_UKS method) get_vind() (pyscf.tdscf.uks.TDDFTNoHybrid 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_volume_element() (pyscf.tools.cubegen.Cube 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) get_vxc() (in module pyscf.grad.rks) (in module pyscf.grad.uks) (in module pyscf.pbc.grad.krks) (in module pyscf.pbc.grad.kuks) (pyscf.rt.tdscf.RTTDSCF method) get_vxc_full_response() (in module pyscf.grad.rks) (in module pyscf.grad.uks) get_vxc_giao() (in module pyscf.prop.nmr.rks) (in module pyscf.prop.nmr.uks) get_vxc_soc() (in module pyscf.prop.esr.uks) (in module pyscf.prop.gtensor.uks) 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_Wvvvv() (in module pyscf.pbc.cc.kintermediates_rhf) (in module pyscf.pbc.cc.kintermediates_uhf) get_xmat() (pyscf.pbc.x2c.sfx2c1e.SpinFreeX2C method) (pyscf.x2c.sfx2c1e.SpinFreeX2C method) (pyscf.x2c.x2c.X2C method) get_xmol() (pyscf.x2c.x2c.X2C method) get_z() (in module pyscf.pbc.prop.polarizability.rhf) get_z_ao() (in module pyscf.pbc.prop.polarizability.rhf) 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) GHF (class in pyscf.pbc.scf.ghf) (class in pyscf.scf.ghf) (class in pyscf.scf.ghf_symm) GHF() (in module pyscf.scf) ghf_stability() (in module pyscf.scf.stability) GKS (class in pyscf.dft.gks) (class in pyscf.dft.gks_symm) 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) Grad (in module pyscf.df.grad.rhf) (in module pyscf.df.grad.rks) (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) (in module pyscf.semiempirical.rmindo3_grad) (in module pyscf.semiempirical.umindo3_grad) grad() (pyscf.grad.rhf.GradientsBasics method) grad_elec() (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.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) (pyscf.grad.casci.Gradients method) (pyscf.grad.casscf.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.ccsd_t.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.GradientsBasics 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.semiempirical.rmindo3_grad.Gradients method) (pyscf.semiempirical.umindo3_grad.Gradients method) grad_nuc() (in module pyscf.grad.rhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.semiempirical.rmindo3_grad) (pyscf.grad.casci.Gradients method) (pyscf.grad.ccsd.Gradients method) (pyscf.grad.cisd.Gradients method) (pyscf.grad.mp2.Gradients method) (pyscf.grad.rhf.GradientsBasics method) (pyscf.grad.tdrhf.Gradients method) (pyscf.pbc.grad.krhf.GradientsBasics method) (pyscf.semiempirical.rmindo3_grad.Gradients method) (pyscf.semiempirical.umindo3_grad.Gradients method) grad_update_dep() (pyscf.mcscf.mc1step.CASSCF property) Gradients (class in pyscf.df.grad.rhf) (class in pyscf.df.grad.rks) (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.cisd) (class in pyscf.grad.dhf) (class in pyscf.grad.mp2) (class in pyscf.grad.rhf) (class in pyscf.grad.rks) (class in pyscf.grad.rohf) (class in pyscf.grad.roks) (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.ump2) (class in pyscf.pbc.grad.krhf) (class in pyscf.pbc.grad.krks) (class in pyscf.pbc.grad.kuhf) (class in pyscf.pbc.grad.kuks) (class in pyscf.semiempirical.rmindo3_grad) (class in pyscf.semiempirical.umindo3_grad) Gradients() (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.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mp.mp2.MP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) (pyscf.tdscf.rhf.TDA 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) GradientsBasics (class in pyscf.grad.dhf) (class in pyscf.grad.rhf) (class in pyscf.pbc.grad.krhf) GradScanner (class in pyscf.lib.misc) gramSchmidtCurrentVec() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) grid_response (pyscf.grad.rks.Gradients attribute) (pyscf.grad.uks.Gradients attribute) Grids (class in pyscf.dft.gen_grid) grids_response_cc() (in module pyscf.grad.rks) gs() (pyscf.pbc.df.df.GDF property) (pyscf.pbc.gto.cell.Cell property) gs_to_cutoff() (in module pyscf.pbc.tools.pbc) GTensor (class in pyscf.prop.gtensor.dhf) (class in pyscf.prop.gtensor.uhf) (class in pyscf.prop.gtensor.uks) gto_norm() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) guess_cas() (in module pyscf.mcscf.dmet_cas) guess_e1bufsize() (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) guess_e2bufsize() (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) (pyscf.fci.direct_spin0_symm.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) (class in pyscf.gw.gw_slow) (class in pyscf.pbc.gw.kgw_slow) (class in pyscf.pbc.gw.kgw_slow_supercell)

H

h() (pyscf.pbc.gto.cell.Cell property) h1e_for_cas() (in module pyscf.mcscf.casci) (in module pyscf.mcscf.ucasci) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mrpt.nevpt2.NEVPT method) H2OTests (class in pyscf.ccn.test) H2Tests (class in pyscf.ccn.test) H5TmpFile (class in pyscf.lib.misc) half_e1() (in module pyscf.ao2mo.incore) (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) harmonic_analysis() (in module pyscf.hessian.thermo) has_ecp() (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) has_icenter() (pyscf.symm.geom.SymmSys method) has_improper_rotation() (pyscf.symm.geom.SymmSys method) has_kpts() (pyscf.pbc.df.df.GDF method) has_mirror() (pyscf.symm.geom.SymmSys method) has_rotation() (pyscf.symm.geom.SymmSys method) hcore_deriv_generator() (pyscf.x2c.sfx2c1e.SpinFreeX2C method) hcore_generator() (in module pyscf.grad.rhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.semiempirical.rmindo3_grad) (pyscf.grad.casci.Gradients method) (pyscf.grad.dhf.GradientsBasics method) (pyscf.grad.rhf.GradientsBasics method) (pyscf.hessian.rhf.Hessian method) (pyscf.pbc.grad.krhf.GradientsBasics method) (pyscf.semiempirical.rmindo3_grad.Gradients method) (pyscf.semiempirical.umindo3_grad.Gradients 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.Hessian method) hess_elec() (in module pyscf.hessian.rhf) (in module pyscf.hessian.uhf) (pyscf.hessian.rhf.Hessian method) (pyscf.hessian.uhf.Hessian method) hess_nuc() (in module pyscf.hessian.rhf) (pyscf.hessian.rhf.Hessian method)

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) Hessian() (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) HF() (in module pyscf.pbc.scf) (in module pyscf.scf) HF1e (class in pyscf.scf.dhf) (class in pyscf.scf.hf_symm) (class in pyscf.scf.rohf) (class in pyscf.scf.uhf) (class in pyscf.scf.uhf_symm) hf_energy() (pyscf.scf.hf.SCF property) HFC (in module pyscf.prop.hfc.dhf) (in module pyscf.prop.hfc.uhf) (in module pyscf.prop.hfc.uks) hMult() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) householder() (in module pyscf.symm.geom) hybrid_coeff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.NumInt method) HybridEOMEA (class in pyscf.cc.eom_rccsd_hybrid) HybridEOMIP (class in pyscf.cc.eom_rccsd_hybrid) HybridRCCSD (class in pyscf.cc.rccsd_hybrid) hyper_polarizability() (in module pyscf.pbc.prop.polarizability.rhf) (in module pyscf.prop.polarizability.rhf) (in module pyscf.prop.polarizability.uhf) (pyscf.pbc.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.uhf.Polarizability method) HyperfineCoupling (class in pyscf.prop.hfc.dhf) (class in pyscf.prop.hfc.uhf) (class in pyscf.prop.hfc.uks)

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.outcore) (in module pyscf.ao2mo.r_outcore) ifft() (in module pyscf.pbc.prop.polarizability.rhf) (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) (class in pyscf.pbc.gw.kgw_slow_supercell) imds() (pyscf.pbc.cc.kccsd_rhf.RCCSD property) impulseamp() (pyscf.rt.tdfields.FIELDS method) incore_anyway (pyscf.gto.mole.Mole attribute) incore_complete (pyscf.adc.uadc.UADC attribute) (pyscf.cc.ccsd.CCSD attribute) index_frozen_active() (in module pyscf.grad.ccsd_slow) index_tril_to_pair() (in module pyscf.lib.misc) inertia_moment() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) inertia_tensor() (in module pyscf.prop.rotational_gtensor.rhf) info() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) init_amps() (pyscf.cc.ccsd.CCSD 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.dfmp2.DFMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 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) init_direct_scf() (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.x2c.x2c.X2C_UHF method) init_guess (pyscf.lo.boys.Boys attribute) (pyscf.scf.hf.SCF attribute) init_guess() (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.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) 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.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.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.X2C_UHF 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.uhf) (in module pyscf.x2c.x2c) (pyscf.pbc.scf.hf.SCF 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.X2C_UHF method) init_guess_by_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_minao() (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.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.X2C_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) initfockbuild() (pyscf.rt.tdscf.RTTDSCF 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) initialcondition() (pyscf.rt.tdscf.RTTDSCF method) initializeexpectation() (pyscf.rt.tdfields.FIELDS method) inter_distance() (in module pyscf.gto.mole) internal_rotation (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) Intervals (class in pyscf.ccn.util) intor() (pyscf.gto.mole.Mole method) intor_asymmetric() (pyscf.gto.mole.Mole method) intor_by_shell() (pyscf.gto.mole.Mole method) intor_cross() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) intor_symmetric() (pyscf.gto.mole.Mole method) inv() (pyscf.ccn.util.OneToOne method) ip_adc() (pyscf.adc.uadc.UADC method) ip_adc_diag() (in module pyscf.adc.uadc) ip_adc_matvec() (in module pyscf.adc.uadc) ip_amplitudes_to_vector() (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) ip_compute_trans_moments() (in module pyscf.adc.uadc) ip_vector_desc() (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP property) ip_vector_to_amplitudes() (pyscf.pbc.cc.eom_kccsd_rhf.EOMIP method) ipccsd() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) (pyscf.cc.ccsd.CCSD 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_rccsd_hybrid) (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_rccsd_hybrid) (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) irrep_id2name() (in module pyscf.symm.addons) irrep_name() (in module pyscf.symm.addons) irrep_name2id() (in module pyscf.cornell_shci.symmetry) (in module pyscf.symm.addons) is_empty() (pyscf.ccn.util.StrictCounter method) 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_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() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) is_same_mol() (in module pyscf.gto.mole) is_zero() (in module pyscf.pbc.lib.kpts_helper) 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.CCSD attribute) izip() (in module pyscf.lib.misc)

J

jk_build() (in module pyscf.scf.jk) 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)

K

k2gamma() (in module pyscf.pbc.tools.k2gamma) k2s() (in module pyscf.pbc.tdscf.kproxy_supercell) k_nmo() (in module pyscf.tdscf.common_slow) k_nocc() (in module pyscf.tdscf.common_slow) 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) kernel() (in module pyscf.adc.uadc) (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_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.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.doci.doci_slow) (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_spin0_symm) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_spin1_symm) (in module pyscf.fci.direct_uhf) (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) (in module pyscf.gw.gw_slow) (in module pyscf.lo.boys) (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.mp.dfmp2) (in module pyscf.mp.gmp2) (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (in module pyscf.mrpt.nevpt2) (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.mp.kmp2) (in module pyscf.pbc.prop.efg.rhf) (in module pyscf.pbc.scf.cphf) (in module pyscf.prop.efg.dhf) (in module pyscf.prop.efg.rhf) (in module pyscf.prop.freq.rhf) (in module pyscf.prop.gtensor.dhf) (in module pyscf.prop.hfc.dhf) (in module pyscf.scf.cphf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf) (in module pyscf.scf.ucphf) (in module pyscf.solvent.ddcosmo_grad) (in module pyscf.soscf.newton_ah) (in module pyscf.tdscf.common_slow) (pyscf.adc.uadc.UADC method) (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP method) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD 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.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.dft.gen_grid.Grids method) (pyscf.doci.doci_slow.DOCI 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_symm.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.mp2.Gradients method) (pyscf.grad.rhf.Gradients method) (pyscf.grad.rhf.GradientsBasics method) (pyscf.grad.tdrhf.Gradients method) (pyscf.gto.mole.Mole method) (pyscf.gw.gw.GW method) (pyscf.gw.gw_slow.GW method) (pyscf.hci.hci.SelectedCI method) (pyscf.hessian.rhf.Hessian method) (pyscf.lib.misc.StreamObject method) (pyscf.lo.boys.Boys 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.mp2.MP2 method) (pyscf.mrpt.nevpt2.NEVPT 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.gto.cell.Cell method) (pyscf.pbc.mp.kmp2.KMP2 method) (pyscf.pbc.mp.kump2.KUMP2 method) (pyscf.pbc.tdscf.krhf.TDA method) (pyscf.pbc.tdscf.krhf.TDHF method) (pyscf.pbc.tdscf.krhf_slow.TDRHF method) (pyscf.pbc.tdscf.kuhf.TDA method) (pyscf.pbc.tdscf.kuhf.TDHF method) (pyscf.prop.esr.uhf.ESR method) (pyscf.prop.freq.rhf.Frequency method) (pyscf.prop.freq.rks.Frequency method) (pyscf.prop.freq.uhf.Frequency method) (pyscf.prop.freq.uks.Frequency method) (pyscf.prop.gtensor.dhf.GTensor method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.hfc.dhf.HyperfineCoupling method) (pyscf.prop.hfc.uhf.HyperfineCoupling method) (pyscf.prop.magnetizability.rhf.Magnetizability method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.nsr.rhf.NSR method) (pyscf.prop.rotational_gtensor.rhf.RotationalGTensor method) (pyscf.prop.ssc.dhf.SpinSpinCoupling method) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) (pyscf.prop.ssc.uks.SpinSpinCoupling method) (pyscf.prop.zfs.uhf.ZeroFieldSplitting method) (pyscf.scf.hf.SCF method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.DDCOSMO method) (pyscf.tdscf.common_slow.TDBase method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.TDDFTNoHybrid method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.tdscf.uks.TDDFTNoHybrid method)

kernel_ea_d() (in module pyscf.ccn.cc) kernel_ea_s() (in module pyscf.ccn.cc) kernel_ea_sd() (in module pyscf.ccn.cc) kernel_ea_sdt() (in module pyscf.ccn.cc) kernel_ee() (in module pyscf.pbc.cc.eom_kccsd_ghf) kernel_eig() (in module pyscf.ccn.pyscf_helpers) kernel_fixed_space() (in module pyscf.fci.selected_ci) (pyscf.fci.selected_ci.SelectedCI method) kernel_float_space() (in module pyscf.fci.selected_ci) (in module pyscf.hci.hci) kernel_ground_state_d() (in module pyscf.ccn.cc) kernel_ground_state_s() (in module pyscf.ccn.cc) kernel_ground_state_sd() (in module pyscf.ccn.cc) kernel_ground_state_sdt() (in module pyscf.ccn.cc) kernel_ip_d() (in module pyscf.ccn.cc) kernel_ip_s() (in module pyscf.ccn.cc) kernel_ip_sd() (in module pyscf.ccn.cc) kernel_ip_sdt() (in module pyscf.ccn.cc) kernel_lambda_d() (in module pyscf.ccn.cc) kernel_lambda_s() (in module pyscf.ccn.cc) kernel_lambda_sd() (in module pyscf.ccn.cc) kernel_lambda_sdt() (in module pyscf.ccn.cc) kernel_ms0() (in module pyscf.fci.direct_spin0) kernel_ms1() (in module pyscf.fci.direct_spin1) kernel_solve() (in module pyscf.ccn.pyscf_helpers) kf_interval (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) kf_trust_region (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) KGCCSD (in module pyscf.pbc.cc.kccsd) KGCCSD() (in module pyscf.pbc.cc) KGHF (class in pyscf.pbc.scf.kghf) KHF() (in module pyscf.pbc.scf) KKS() (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) KMP2 (class in pyscf.pbc.mp.kmp2) KMP2() (in module pyscf.pbc.mp) KNumInt (class in pyscf.pbc.dft.numint) ko_mask() (in module pyscf.pbc.tdscf.kproxy_supercell) KohnShamDFT (class in pyscf.dft.rks) (class in pyscf.pbc.dft.rks) koopmans_guess_ea() (in module pyscf.ccn.pyscf_helpers) koopmans_guess_ip() (in module pyscf.ccn.pyscf_helpers) koseki_charge() (in module pyscf.prop.zfs.uhf) kpt() (pyscf.pbc.scf.hf.SCF property) kpts() (pyscf.pbc.scf.khf.KSCF property) KptsHelper (class in pyscf.pbc.lib.kpts_helper) KRCCSD (in module pyscf.pbc.cc.kccsd_rhf) KRCCSD() (in module pyscf.pbc.cc) (in module pyscf.pbc.mpicc) KRHF (class in pyscf.pbc.scf.khf) KRKS (class in pyscf.pbc.dft.krks) KRKS() (in module pyscf.pbc.scf) KRMP2 (in module pyscf.pbc.mp.kmp2) 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) KTD() (in module pyscf.pbc.tdscf) KTDA (in module pyscf.pbc.tdscf.krhf) (in module pyscf.pbc.tdscf.kuhf) KTDA() (in module pyscf.pbc.tdscf) 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) KUCCSD (class in pyscf.pbc.cc.kccsd_uhf) KUCCSD() (in module pyscf.pbc.cc) KUHF (class in pyscf.pbc.scf.kuhf) KUKS (class in pyscf.pbc.dft.kuks) KUKS() (in module pyscf.pbc.scf) 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) large_ci() (in module pyscf.fci.addons) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) lattice_vectors() (pyscf.pbc.gto.cell.Cell method) 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) len_cart() (in module pyscf.gto.mole) len_spinor() (in module pyscf.gto.mole) lessio (pyscf.fci.direct_spin1.FCIBase attribute) level_shift (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.scf.hf.SCF attribute) (pyscf.tdscf.rhf.TDA attribute) level_shift() (in module pyscf.scf.hf) level_shift_factor() (pyscf.scf.hf.SCF property) libxc (pyscf.dft.numint.NumInt attribute) light_speed (class in pyscf.lib.misc) lindep (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.tdscf.rhf.TDA attribute) linearized (pyscf.gw.gw.GW 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) livvo() (in module pyscf.lo.vvo) load (class in pyscf.ao2mo.addons) (class in pyscf.df.addons)

load() (in module pyscf.gto.basis) (in module pyscf.gto.basis.parse_gaussian) (in module pyscf.gto.basis.parse_molpro) (in module pyscf.gto.basis.parse_nwchem) (in module pyscf.lib.chkfile) (in module pyscf.pbc.gto.basis) (in module pyscf.pbc.gto.basis.parse_cp2k) (in module pyscf.pbc.gto.pseudo) (in module pyscf.pbc.gto.pseudo.parse_cp2k) (in module pyscf.tools.molden) 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.lib.chkfile) 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.Mole method) (pyscf.pbc.gto.cell.Cell method) loads_() (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) local_spin() (in module pyscf.fci.spin_op) log() (in module pyscf.lib.logger) (pyscf.lib.logger.Logger method) Logger (class in pyscf.lib.logger) LoggingFunction (class in pyscf.gw.gw_slow) loginstant() (pyscf.rt.tdscf.RTTDSCF method) Loo() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf) 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.dfmp2.DFMP2 method) loop_kkk() (in module pyscf.pbc.lib.kpts_helper) lowdin() (in module pyscf.lo.orth) ltri_ix() (in module pyscf.ccn.util) ltri_ix_amplitudes() (in module pyscf.ccn.pyscf_helpers) Lvv() (in module pyscf.cc.rintermediates) (in module pyscf.pbc.cc.kintermediates_rhf)

M

M() (in module pyscf) (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) madelung() (in module pyscf.pbc.tools.pbc) Magnetizability (class in pyscf.prop.magnetizability.rhf) (class in pyscf.prop.magnetizability.rks) (class in pyscf.prop.magnetizability.uhf) (class in pyscf.prop.magnetizability.uks) 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.Mole method) make_auxbasis() (in module pyscf.df.addons) make_auxmol() (in module pyscf.df.addons) (in module pyscf.pbc.df.incore) make_bas_env() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) make_cell() (in module pyscf.pbc.tools.make_test_cell) make_cintopt() (in module pyscf.gto.moleintor) make_dia() (in module pyscf.prop.ssc.dhf) (pyscf.prop.ssc.dhf.SpinSpinCoupling method) make_dia_gc2e() (in module pyscf.prop.gtensor.uhf) (pyscf.prop.gtensor.uhf.GTensor method) 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_dm123() (in module pyscf.fci.rdm) make_dm1234() (in module pyscf.fci.rdm) make_dso() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) make_e_psi1() (in module pyscf.solvent.ddcosmo_grad) make_ecp_env() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) make_env() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) make_fc() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) make_fcdip() (in module pyscf.prop.hfc.uhf) (pyscf.prop.hfc.uhf.HyperfineCoupling method) make_fcsd() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) make_fi() (in module pyscf.solvent.ddcosmo) make_fi1() (in module pyscf.solvent.ddcosmo_grad) make_fno() (in module pyscf.mp.mp2) (in module pyscf.mp.ump2) (pyscf.mp.mp2.MP2 method) (pyscf.mp.ump2.UMP2 method) make_grad_object() (in module pyscf.solvent.ddcosmo_grad) make_grids_one_sphere() (in module pyscf.solvent.ddcosmo) make_h01() (in module pyscf.prop.hfc.dhf) make_h01_soc1e() (in module pyscf.prop.esr.uhf) (in module pyscf.prop.gtensor.uhf) make_h01_soc2e() (in module pyscf.prop.gtensor.uhf) 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) (in module pyscf.prop.ssc.dhf) (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) make_h10() (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.uhf) (pyscf.prop.nmr.dhf.NMR method) make_h10giao() (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.uhf) make_h10rkb() (in module pyscf.prop.nmr.dhf) make_h10rmb() (in module pyscf.prop.nmr.dhf) make_h1_fc() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) make_h1_fcsd() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) make_h1_pso() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) make_h1_soc() (in module pyscf.prop.hfc.uhf) (in module pyscf.prop.zfs.uhf) make_h1_soc2e() (in module pyscf.prop.hfc.uhf) (in module pyscf.prop.hfc.uks) (pyscf.prop.hfc.uhf.HyperfineCoupling method) (pyscf.prop.hfc.uks.HyperfineCoupling method) make_hdiag() (in module pyscf.doci.doci_slow) (in module pyscf.fci.direct_ep) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (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.hci.hci) (pyscf.doci.doci_slow.DOCI method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin0_symm.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_spin1_symm.FCISolver method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.fci.selected_ci_spin0.SelectedCI method) (pyscf.fci.selected_ci_spin0_symm.SelectedCI method) (pyscf.hci.hci.SelectedCI method) make_hdm1() (in module pyscf.mrpt.nevpt2) make_hdm2() (in module pyscf.mrpt.nevpt2) make_hdm3() (in module pyscf.mrpt.nevpt2) 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.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_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_kpts() (in module pyscf.pbc.gto.cell) (pyscf.pbc.gto.cell.Cell method) make_L() (in module pyscf.solvent.ddcosmo) make_L1() (in module pyscf.solvent.ddcosmo_grad) make_loc() (in module pyscf.gto.moleintor) 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 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 method) make_modchg_basis() (in module pyscf.pbc.df.df) make_modrho_basis() (in module pyscf.pbc.df.df) make_para() (in module pyscf.prop.ssc.dhf) (pyscf.prop.ssc.dhf.SpinSpinCoupling method) make_para_soc2e() (in module pyscf.prop.gtensor.uhf) (in module pyscf.prop.gtensor.uks) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.gtensor.uks.GTensor method) make_phi() (in module pyscf.solvent.ddcosmo) make_phi1() (in module pyscf.solvent.ddcosmo_grad) make_precond() (pyscf.fci.direct_spin1.FCIBase method) make_pseudo_env() (in module pyscf.pbc.gto.cell) make_psi_vmat() (in module pyscf.solvent.ddcosmo) make_pso() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) make_pso_soc() (in module pyscf.prop.hfc.uhf) (pyscf.prop.hfc.uhf.HyperfineCoupling method) make_pspace_precond() (in module pyscf.fci.direct_spin1) make_rdm1() (in module pyscf.cc.ccsd_rdm) (in module pyscf.cc.ccsd_rdm_slow) (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.doci.doci_slow) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (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.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.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) (in module pyscf.x2c.x2c) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD 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.doci.doci_slow.DOCI method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.direct_uhf.FCISolver method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) (pyscf.mp.dfmp2.DFMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.mp.kmp2.KMP2 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.X2C_UHF method) make_rdm12() (in module pyscf.doci.doci_slow) (in module pyscf.fci.direct_spin0) (in module pyscf.fci.direct_spin1) (in module pyscf.fci.fci_slow) (in module pyscf.fci.rdm) (in module pyscf.mcscf.addons) (pyscf.doci.doci_slow.DOCI method) (pyscf.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) 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) (in module pyscf.fci.direct_uhf) (in module pyscf.hci.hci) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) (pyscf.hci.hci.SelectedCI method) make_rdm1_ms0() (in module pyscf.fci.rdm) make_rdm1_spin1() (in module pyscf.fci.rdm) make_rdm1e() (in module pyscf.fci.direct_ep) (in module pyscf.grad.rhf) (in module pyscf.grad.uhf) (in module pyscf.pbc.grad.krhf) (in module pyscf.pbc.grad.kuhf) (pyscf.grad.dhf.Gradients method) (pyscf.grad.rhf.Gradients method) (pyscf.grad.uhf.Gradients method) (pyscf.pbc.grad.krhf.Gradients method) (pyscf.pbc.grad.kuhf.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.direct_uhf) (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.selected_ci.SelectedCI method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI method) make_rdm2() (in module pyscf.cc.ccsd_rdm) (in module pyscf.cc.ccsd_rdm_slow) (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) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD 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.selected_ci.SelectedCI method) (pyscf.mp.dfmp2.DFMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.mp.kmp2.KMP2 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_s10() (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (pyscf.prop.nmr.dhf.NMR method) make_shape() (in module pyscf.fci.direct_ep) make_soc() (in module pyscf.prop.zfs.uhf) make_soc2e() (in module pyscf.prop.zfs.uhf) make_strings() (in module pyscf.fci.cistring) 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) 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) mask_frozen() (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) 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) matrixpower() (in module pyscf.rt.tdscf) matvec() (pyscf.adc.uadc.UADCEA method) (pyscf.adc.uadc.UADCIP 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_rccsd_hybrid.HybridEOMEA method) (pyscf.cc.eom_rccsd_hybrid.HybridEOMIP 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.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.CCSD attribute) (pyscf.ci.cisd.CISD attribute) (pyscf.fci.direct_spin1.FCIBase attribute) (pyscf.lo.boys.Boys attribute) (pyscf.mp.mp2.MP2 attribute) (pyscf.scf.hf.SCF attribute) (pyscf.tdscf.rhf.TDA attribute) max_cycle() (pyscf.mcscf.mc1step.CASSCF property) 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() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) max_iters (pyscf.lo.boys.Boys attribute) (pyscf.soscf.ciah.CIAHOptimizer 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) (pyscf.tdscf.rhf.TDA attribute) max_stepsize (pyscf.lo.boys.Boys attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) (pyscf.soscf.ciah.CIAHOptimizer attribute) max_stepsize_scheduler() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) mbd_rsscs() (in module pyscf.extras.mbd.mbd) 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) 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) mep() (in module pyscf.tools.cubegen) mesh() (pyscf.pbc.df.fft.FFTDF property) (pyscf.pbc.gto.cell.Cell property) mesh_to_cutoff() (in module pyscf.pbc.tools.pbc) meta() (in module pyscf.ccn.util) MetaArray (class in pyscf.ccn.util) mgs_ortho() (in module pyscf.pbc.lib.linalg_helper) micro_cycle_scheduler() (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) MINDO3() (in module pyscf.semiempirical) minus_k() (in module pyscf.pbc.tdscf.kproxy_supercell) mix_density_fit() (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.pbc.scf.khf.KSCF method) mk_make_canonic() (in module pyscf.tdscf.proxy) mkk2ab() (in module pyscf.tdscf.common_slow) mkk2full() (in module pyscf.tdscf.common_slow) mknj2i() (in module pyscf.tdscf.common_slow) mm_charge() (in module pyscf.qmmm.itrf) mm_charge_grad() (in module pyscf.qmmm.itrf) mo_1to1map() (in module pyscf.tools.mo_mapping) mo_c_list_to_array() (in module pyscf.pbc.cc.kccsd_uhf) mo_coeff() (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) mo_coeff_full() (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) mo_coeff_kpts() (pyscf.pbc.scf.khf.KSCF property) mo_comps() (in module pyscf.tools.mo_mapping) mo_energy() (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) mo_energy_kpts() (pyscf.pbc.scf.khf.KSCF property) mo_k2gamma() (in module pyscf.pbc.tools.k2gamma) mo_map() (in module pyscf.tools.mo_mapping) mo_occ() (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) mo_occ_kpts() (pyscf.pbc.scf.khf.KSCF property) module pyscf pyscf.adc pyscf.adc.uadc pyscf.adc.uadc_ao2mo pyscf.ao2mo pyscf.ao2mo.addons pyscf.ao2mo.incore pyscf.ao2mo.outcore pyscf.ao2mo.r_outcore pyscf.ao2mo.semi_incore pyscf.cc pyscf.cc.addons 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_slow pyscf.cc.ccsd_t_rdm_slow pyscf.cc.ccsd_t_slow pyscf.cc.dfccsd pyscf.cc.eom_gccsd pyscf.cc.eom_rccsd pyscf.cc.eom_rccsd_hybrid 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.rccsd pyscf.cc.rccsd_hybrid 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.ccn pyscf.ccn.cc pyscf.ccn.equations pyscf.ccn.pyscf_helpers pyscf.ccn.test pyscf.ccn.util pyscf.ci pyscf.ci.addons pyscf.ci.cisd pyscf.ci.gcisd pyscf.ci.ucisd pyscf.cornell_shci.symmetry pyscf.data pyscf.data.elements pyscf.data.gyro pyscf.data.nist pyscf.data.nucprop pyscf.data.radii pyscf.df pyscf.df.addons pyscf.df.df pyscf.df.df_jk pyscf.df.grad pyscf.df.grad.rhf pyscf.df.grad.rks 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.dks pyscf.dft.gen_grid pyscf.dft.gks pyscf.dft.gks_symm pyscf.dft.libxc pyscf.dft.numint pyscf.dft.r_numint pyscf.dft.radi pyscf.dft.rks pyscf.dft.rks_symm pyscf.dft.roks pyscf.dft.sap pyscf.dft.sap_data pyscf.dft.uks pyscf.dft.uks_symm pyscf.dft.xc pyscf.dft.xc.utils pyscf.dft.xcfun pyscf.doci pyscf.doci.doci_mcscf pyscf.doci.doci_slow pyscf.eph pyscf.eph.eph_fd pyscf.eph.rhf pyscf.eph.rks pyscf.eph.uhf pyscf.eph.uks pyscf.extras pyscf.extras.mbd pyscf.extras.mbd.mbd pyscf.extras.mbd.vdw_param 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_symm pyscf.fci.direct_uhf 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 pyscf.grad pyscf.grad.casci pyscf.grad.casscf pyscf.grad.ccsd pyscf.grad.ccsd_slow pyscf.grad.ccsd_t pyscf.grad.cisd pyscf.grad.dhf pyscf.grad.mp2 pyscf.grad.rhf pyscf.grad.rks pyscf.grad.rohf pyscf.grad.roks 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.ump2 pyscf.gto pyscf.gto.basis 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_gaussian pyscf.gto.basis.parse_molpro pyscf.gto.basis.parse_nwchem 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 pyscf.gw.gw_slow pyscf.hci pyscf.hci.hci pyscf.hessian 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.lo pyscf.lo.boys pyscf.lo.edmiston pyscf.lo.iao pyscf.lo.ibo pyscf.lo.nao pyscf.lo.orth pyscf.lo.pipek pyscf.lo.vvo pyscf.mcscf pyscf.mcscf.addons 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.mp pyscf.mp.dfmp2 pyscf.mp.gmp2 pyscf.mp.mp2 pyscf.mp.mp2f12_slow pyscf.mp.ump2 pyscf.mrpt pyscf.mrpt.nevpt2 pyscf.pbc 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_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_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.incore pyscf.pbc.df.mdf pyscf.pbc.df.mdf_ao2mo pyscf.pbc.df.mdf_jk pyscf.pbc.df.outcore pyscf.pbc.dft pyscf.pbc.dft.cdft pyscf.pbc.dft.gen_grid pyscf.pbc.dft.krks pyscf.pbc.dft.kroks pyscf.pbc.dft.kuks pyscf.pbc.dft.multigrid pyscf.pbc.dft.numint 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.kuhf pyscf.pbc.grad.kuks pyscf.pbc.gto pyscf.pbc.gto.basis pyscf.pbc.gto.basis.parse_cp2k 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.pseudo pyscf.pbc.gto.pseudo.parse_cp2k 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 pyscf.pbc.gw.kgw_slow_supercell pyscf.pbc.lib pyscf.pbc.lib.arnoldi pyscf.pbc.lib.chkfile pyscf.pbc.lib.kpts_helper pyscf.pbc.lib.linalg_helper pyscf.pbc.mp pyscf.pbc.mp.kmp2 pyscf.pbc.mp.kump2 pyscf.pbc.mp.mp2 pyscf.pbc.mpicc pyscf.pbc.mpicc.mpi_kpoint_helper pyscf.pbc.mpitools pyscf.pbc.prop pyscf.pbc.prop.efg pyscf.pbc.prop.efg.rhf pyscf.pbc.prop.polarizability pyscf.pbc.prop.polarizability.rhf pyscf.pbc.prop.polarizability.rks 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.khf pyscf.pbc.scf.krohf pyscf.pbc.scf.kuhf pyscf.pbc.scf.newton_ah pyscf.pbc.scf.rohf pyscf.pbc.scf.scfint pyscf.pbc.scf.stability pyscf.pbc.scf.uhf pyscf.pbc.tddft pyscf.pbc.tdscf pyscf.pbc.tdscf.kproxy_supercell pyscf.pbc.tdscf.krhf pyscf.pbc.tdscf.krhf_slow pyscf.pbc.tdscf.krhf_slow_gamma pyscf.pbc.tdscf.krhf_slow_supercell pyscf.pbc.tdscf.krks pyscf.pbc.tdscf.kuhf pyscf.pbc.tdscf.kuks pyscf.pbc.tdscf.proxy pyscf.pbc.tdscf.rhf pyscf.pbc.tdscf.rhf_slow 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.tril pyscf.pbc.x2c pyscf.pbc.x2c.sfx2c1e pyscf.post_scf pyscf.prop pyscf.prop.efg pyscf.prop.efg.dhf pyscf.prop.efg.rhf pyscf.prop.efg.uhf pyscf.prop.esr pyscf.prop.esr.uhf pyscf.prop.esr.uks pyscf.prop.freq pyscf.prop.freq.rhf pyscf.prop.freq.rks pyscf.prop.freq.uhf pyscf.prop.freq.uks pyscf.prop.gtensor pyscf.prop.gtensor.dhf pyscf.prop.gtensor.uhf pyscf.prop.gtensor.uks pyscf.prop.hfc pyscf.prop.hfc.dhf pyscf.prop.hfc.uhf pyscf.prop.hfc.uks pyscf.prop.magnetizability pyscf.prop.magnetizability.rhf pyscf.prop.magnetizability.rks pyscf.prop.magnetizability.uhf pyscf.prop.magnetizability.uks pyscf.prop.nmr pyscf.prop.nmr.dhf pyscf.prop.nmr.rhf pyscf.prop.nmr.rks pyscf.prop.nmr.uhf pyscf.prop.nmr.uks pyscf.prop.nsr pyscf.prop.nsr.rhf pyscf.prop.nsr.rks pyscf.prop.nsr.uhf pyscf.prop.nsr.uks pyscf.prop.polarizability pyscf.prop.polarizability.rhf pyscf.prop.polarizability.rks pyscf.prop.polarizability.uhf pyscf.prop.polarizability.uks pyscf.prop.rotational_gtensor pyscf.prop.rotational_gtensor.rhf pyscf.prop.rotational_gtensor.rks pyscf.prop.rotational_gtensor.uhf pyscf.prop.rotational_gtensor.uks pyscf.prop.ssc pyscf.prop.ssc.dhf pyscf.prop.ssc.rhf pyscf.prop.ssc.rks pyscf.prop.ssc.uhf pyscf.prop.ssc.uks pyscf.prop.zfs pyscf.prop.zfs.uhf pyscf.qmmm pyscf.qmmm.itrf pyscf.qmmm.mm_mole pyscf.rt pyscf.rt.tdfields pyscf.rt.tdscf pyscf.scf pyscf.scf.addons pyscf.scf.atom_hf pyscf.scf.chkfile pyscf.scf.cphf pyscf.scf.dhf pyscf.scf.diis pyscf.scf.ghf pyscf.scf.ghf_symm pyscf.scf.hf pyscf.scf.hf_symm pyscf.scf.jk pyscf.scf.newton_ah pyscf.scf.rohf pyscf.scf.stability pyscf.scf.stability_slow pyscf.scf.ucphf pyscf.scf.uhf pyscf.scf.uhf_symm pyscf.scf.x2c pyscf.semiempirical pyscf.semiempirical.mindo3 pyscf.semiempirical.mopac_param pyscf.semiempirical.rmindo3_grad pyscf.semiempirical.umindo3_grad pyscf.sgx pyscf.sgx.sgx pyscf.sgx.sgx_jk pyscf.solvent pyscf.solvent.ddcosmo pyscf.solvent.ddcosmo_grad pyscf.solvent.ddpcm 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.common_slow pyscf.tdscf.proxy pyscf.tdscf.rhf pyscf.tdscf.rhf_slow 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.mo_mapping pyscf.tools.molden pyscf.tools.ring pyscf.tools.wfn_format pyscf.x2c pyscf.x2c.sfx2c1e pyscf.x2c.sfx2c1e_grad pyscf.x2c.sfx2c1e_hess pyscf.x2c.x2c

molden() (in module pyscf.tools.chkfile_util) Mole (class in pyscf.gto.mole) (class in pyscf.qmmm.mm_mole) molecular_response() (in module pyscf.tdscf.proxy) molecular_response_ov() (in module pyscf.tdscf.proxy) MolecularMFMixin (class in pyscf.tdscf.common_slow) mom_occ() (in module pyscf.scf.addons) mom_occ_() (in module pyscf.scf.addons) MP2 (class in pyscf.mp.mp2) (in module pyscf.mp.dfmp2) (in module pyscf.mp.gmp2) (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.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.ghf.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) ms() (pyscf.gto.mole.Mole property) msize() (in module pyscf.tdscf.common_slow) (pyscf.tdscf.common_slow.VindTracker property) mulliken() (in module pyscf.tools.chkfile_util) mulliken_meta() (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.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.scf.uhf) (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.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) multi_grids_tasks_for_ke_cut() (in module pyscf.pbc.dft.multigrid) multi_grids_tasks_for_rcut() (in module pyscf.pbc.dft.multigrid) multigrid() (in module pyscf.pbc.dft.multigrid) MultiGridFFTDF (class in pyscf.pbc.dft.multigrid) multiplicity() (pyscf.gto.mole.Mole property) multipoles() (in module pyscf.symm.sph) multipoles1() (in module pyscf.solvent.ddcosmo_grad) mura_knowles() (in module pyscf.dft.radi) murray() (in module pyscf.dft.radi)

N

nao() (in module pyscf.lo.nao) (pyscf.gto.mole.Mole property) nao_2c() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) nao_2c_range() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) nao_cart() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) nao_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) nao_nr_range() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) natm() (pyscf.gto.mole.Mole property) natorb (pyscf.mcscf.casci.CASCI attribute) (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) nbas() (pyscf.gto.mole.Mole property) ncalls() (pyscf.tdscf.common_slow.VindTracker property) ncore() (pyscf.mcscf.casci.CASCI property) (pyscf.mcscf.ucasci.UCASCI 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) nelec() (pyscf.gto.mole.Mole property) (pyscf.pbc.gto.cell.Cell property) (pyscf.pbc.scf.krohf.KROHF property) (pyscf.pbc.scf.kuhf.KUHF 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.Mole 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) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF method) (pyscf.pbc.scf.kghf.KGHF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) nimgs() (pyscf.pbc.gto.cell.Cell property) nip() (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) nkpts() (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) nlc_coeff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.NumInt method) nmo() (pyscf.cc.ccsd.CCSD property) (pyscf.cc.uccsd_slow.UCCSD property) (pyscf.ci.cisd.CISD property) (pyscf.gw.gw.GW property) (pyscf.mp.mp2.MP2 property) (pyscf.pbc.ci.kcis_rhf.KCIS property) (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) nmo_full() (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) NMR (class in pyscf.prop.nmr.dhf) (class in pyscf.prop.nmr.rhf) (class in pyscf.prop.nmr.rks) (class in pyscf.prop.nmr.uhf) (class in pyscf.prop.nmr.uks) NMR() (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) nocc() (pyscf.cc.ccsd.CCSD property) (pyscf.cc.uccsd_slow.UCCSD property) (pyscf.ci.cisd.CISD property) (pyscf.gw.gw.GW property) (pyscf.mp.mp2.MP2 property) (pyscf.pbc.ci.kcis_rhf.KCIS property) (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) nocc_full() (pyscf.tdscf.common_slow.MolecularMFMixin property) (pyscf.tdscf.common_slow.PeriodicMFMixin property) 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.Mole method) nr_fxc() (in module pyscf.dft.numint) (pyscf.dft.numint.NumInt method) nr_rks() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method)

nr_rks_fxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_rks_fxc_st() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) 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) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nr_uks_fxc() (in module pyscf.dft.numint) (in module pyscf.pbc.dft.multigrid) (in module pyscf.pbc.dft.numint) (pyscf.dft.numint.NumInt 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.r_numint.RNumInt method) (pyscf.pbc.dft.numint.KNumInt method) (pyscf.pbc.dft.numint.NumInt method) nroots() (pyscf.tdscf.rhf.TDA property) NSR (class in pyscf.prop.nsr.rhf) (class in pyscf.prop.nsr.rks) (class in pyscf.prop.nsr.uhf) (class in pyscf.prop.nsr.uks) NSR() (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) nstates (pyscf.tdscf.rhf.TDA attribute) nstates() (pyscf.ci.cisd.CISD property) (pyscf.fci.direct_spin1.FCIBase property) nuc() (in module pyscf.prop.nsr.rhf) (in module pyscf.prop.rotational_gtensor.rhf) nuc_grad_method (pyscf.pbc.scf.ghf.GHF attribute) (pyscf.pbc.scf.kghf.KGHF attribute) nuc_grad_method() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD 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.roks.ROKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mp.dfmp2.DFMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 method) (pyscf.mp.ump2.UMP2 method) (pyscf.pbc.dft.krks.KRKS method) (pyscf.pbc.dft.kuks.KUKS method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.tdscf.rhf.TDA method) (pyscf.pbc.tdscf.rhf.TDHF method) (pyscf.pbc.tdscf.rks.TDDFTNoHybrid method) (pyscf.pbc.tdscf.uhf.TDA method) (pyscf.pbc.tdscf.uhf.TDHF method) (pyscf.pbc.tdscf.uks.TDDFTNoHybrid 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.semiempirical.mindo3.RMINDO3 method) (pyscf.semiempirical.mindo3.UMINDO3 method) (pyscf.solvent.ddcosmo.DDCOSMO method) (pyscf.solvent.ddpcm.DDPCM method) (pyscf.tdscf.rhf.TDA method) (pyscf.tdscf.rhf.TDHF method) (pyscf.tdscf.rks.TDA method) (pyscf.tdscf.rks.TDDFT method) (pyscf.tdscf.rks.TDDFTNoHybrid method) (pyscf.tdscf.uhf.TDA method) (pyscf.tdscf.uhf.TDHF method) (pyscf.tdscf.uks.TDA method) (pyscf.tdscf.uks.TDDFT method) (pyscf.tdscf.uks.TDDFTNoHybrid method) num_strings() (in module pyscf.fci.cistring) num_threads() (in module pyscf.lib.misc) NumInt (class in pyscf.dft.numint) (class in pyscf.pbc.dft.numint) nwchem_prune() (in module pyscf.dft.gen_grid)

O

offset_2c_by_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) offset_ao_by_atom() (pyscf.gto.mole.Mole method) offset_nr_by_atom() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) OIndexList (class in pyscf.fci.cistring) omega() (pyscf.dft.rks.KohnShamDFT property) (pyscf.gto.mole.Mole property) omnimethod (class in pyscf.lib.misc) oneshot() (in module pyscf.ccn.pyscf_helpers) OneToOne (class in pyscf.ccn.util) optimize() (in module pyscf.geomopt) (in module pyscf.pbc.geomopt) optimize_contraction() (in module pyscf.gto.basis.parse_nwchem) optimizer() (pyscf.grad.rhf.GradientsBasics method) orb2ov() (in module pyscf.pbc.tdscf.kproxy_supercell) (in module pyscf.tdscf.proxy) orb_dims (pyscf.gw.gw_slow.AbstractIMDS attribute) (pyscf.pbc.gw.kgw_slow_supercell.IMDS attribute)

orbital() (in module pyscf.tools.chgcar) (in module pyscf.tools.cubegen) orbital_coeff() (in module pyscf.tools.molden) orblst2str() (in module pyscf.hci.hci) orbsym() (pyscf.scf.ghf_symm.GHF property) (pyscf.scf.hf_symm.SymAdaptedRHF property) (pyscf.scf.hf_symm.SymAdaptedROHF property) (pyscf.scf.uhf_symm.SymAdaptedUHF 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.tdscf.rhf.TDA method) OTests (class in pyscf.ccn.test) ov2orb() (in module pyscf.pbc.tdscf.kproxy_supercell) overlap() (in module pyscf.ci.cisd) (in module pyscf.ci.ucisd) (in module pyscf.fci.addons) overwrite_mro() (in module pyscf.lib.misc)

P

p() (in module pyscf.ccn.util) p6() (in module pyscf.cc.ccsd_t_rdm_slow) (in module pyscf.cc.uccsd_t_rdm) p_count() (in module pyscf.ccn.util) pack() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) pack_tril() (in module pyscf.lib.numpy_helper) pack_uniq_var() (in module pyscf.scf.hf) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.soscf.ciah.CIAHOptimizer 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) para() (in module pyscf.prop.esr.uhf) (in module pyscf.prop.esr.uks) (in module pyscf.prop.gtensor.uhf) (in module pyscf.prop.gtensor.uks) (in module pyscf.prop.magnetizability.rhf) (in module pyscf.prop.magnetizability.uhf) (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.uhf) (in module pyscf.prop.nsr.rhf) (in module pyscf.prop.nsr.uhf) (in module pyscf.prop.rotational_gtensor.rhf) (in module pyscf.prop.rotational_gtensor.uhf) (pyscf.prop.esr.uhf.ESR method) (pyscf.prop.esr.uks.ESR method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.gtensor.uks.GTensor method) (pyscf.prop.magnetizability.rhf.Magnetizability method) (pyscf.prop.magnetizability.uhf.Magnetizability method) (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.nmr.uhf.NMR method) (pyscf.prop.nsr.rhf.NSR method) (pyscf.prop.nsr.uhf.NSR method) (pyscf.prop.rotational_gtensor.rhf.RotationalGTensor method) (pyscf.prop.rotational_gtensor.uhf.RotationalGTensor method) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) para_for_debug() (in module pyscf.prop.gtensor.uhf) 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_gaussian) (in module pyscf.gto.basis.parse_molpro) (in module pyscf.gto.basis.parse_nwchem) (in module pyscf.pbc.gto.basis) (in module pyscf.pbc.gto.basis.parse_cp2k) (in module pyscf.pbc.gto.pseudo) (in module pyscf.pbc.gto.pseudo.parse_cp2k) (in module pyscf.tools.molden) 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) 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) PE() (in module pyscf.solvent) PeriodicMFMixin (class in pyscf.tdscf.common_slow) perturbed_ccsd_kernel() (in module pyscf.cc.eom_rccsd) (in module pyscf.pbc.cc.eom_kccsd_ghf) PhysERI (class in pyscf.pbc.tdscf.kproxy_supercell) (class in pyscf.pbc.tdscf.krhf_slow) (class in pyscf.pbc.tdscf.krhf_slow_gamma) (class in pyscf.pbc.tdscf.krhf_slow_supercell) (class in pyscf.pbc.tdscf.proxy) (class in pyscf.tdscf.proxy) (class in pyscf.tdscf.rhf_slow) PhysERI4 (class in pyscf.pbc.tdscf.krhf_slow) (class in pyscf.pbc.tdscf.krhf_slow_gamma) (class in pyscf.pbc.tdscf.krhf_slow_supercell) (class in pyscf.tdscf.rhf_slow) PhysERI8 (class in pyscf.pbc.tdscf.krhf_slow) (class in pyscf.pbc.tdscf.krhf_slow_gamma) (class in pyscf.pbc.tdscf.krhf_slow_supercell) (class in pyscf.tdscf.rhf_slow) pick_real_eigs() (in module pyscf.lib.linalg_helper) picture_change() (pyscf.x2c.sfx2c1e.SpinFreeX2C method) (pyscf.x2c.x2c.X2C 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) plot_call_history() (pyscf.gw.gw_slow.LoggingFunction method) PM (in module pyscf.lo.pipek) PM() (in module pyscf.lo.ibo) Polarizability (class in pyscf.pbc.prop.polarizability.rhf) (class in pyscf.prop.polarizability.rhf) (class in pyscf.prop.polarizability.uhf) polarizability() (in module pyscf.pbc.prop.polarizability.rhf) (in module pyscf.prop.polarizability.rhf) (in module pyscf.prop.polarizability.uhf) (pyscf.pbc.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.uhf.Polarizability method) Polarizability() (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) polarizability_with_freq() (in module pyscf.pbc.prop.polarizability.rhf) (in module pyscf.prop.polarizability.rhf) (in module pyscf.prop.polarizability.uhf) (pyscf.pbc.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.rhf.Polarizability method) (pyscf.prop.polarizability.uhf.Polarizability method) pop() (pyscf.scf.hf.SCF method) pop_method (pyscf.lo.pipek.PipekMezey attribute) positive_only() (pyscf.ccn.util.StrictCounter method) post_kernel() (pyscf.lib.misc.StreamObject method) prange() (in module pyscf.ao2mo.outcore) (in module pyscf.ao2mo.r_outcore) (in module pyscf.dft.gen_grid) (in module pyscf.lib.misc) (in module pyscf.mcscf.df) (in module pyscf.mcscf.mc_ao2mo) (pyscf.df.df.DF method) (pyscf.pbc.df.aft.AFTDF method) 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) prenao() (in module pyscf.lo.nao) primary_driver (pyscf.pbc.tdscf.krhf_slow.PhysERI attribute) ProcessRuntimeError ProcessWithReturnValue (class in pyscf.lib.misc) 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_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) prop() (pyscf.rt.tdscf.RTTDSCF method) proxy_choices (pyscf.pbc.tdscf.kproxy_supercell.PhysERI attribute) (pyscf.pbc.tdscf.proxy.PhysERI attribute) (pyscf.tdscf.proxy.PhysERI attribute) proxy_eri (pyscf.pbc.tdscf.kproxy_supercell.TDProxy attribute) (pyscf.pbc.tdscf.proxy.TDProxy attribute) (pyscf.tdscf.proxy.TDProxy attribute) proxy_is_double() (pyscf.pbc.tdscf.kproxy_supercell.PhysERI method) (pyscf.tdscf.proxy.PhysERI method) proxy_response() (pyscf.pbc.tdscf.kproxy_supercell.PhysERI method) (pyscf.tdscf.proxy.PhysERI 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_symm.FCISolver method) (pyscf.fci.direct_uhf.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.AFTDF method) pyscf module pyscf.adc module pyscf.adc.uadc module pyscf.adc.uadc_ao2mo module pyscf.ao2mo module pyscf.ao2mo.addons module pyscf.ao2mo.incore module pyscf.ao2mo.outcore module pyscf.ao2mo.r_outcore module pyscf.ao2mo.semi_incore module pyscf.cc module pyscf.cc.addons 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_slow module pyscf.cc.ccsd_t_rdm_slow module pyscf.cc.ccsd_t_slow module pyscf.cc.dfccsd module pyscf.cc.eom_gccsd module pyscf.cc.eom_rccsd module pyscf.cc.eom_rccsd_hybrid 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.rccsd module pyscf.cc.rccsd_hybrid 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.ccn module pyscf.ccn.cc module pyscf.ccn.equations module pyscf.ccn.pyscf_helpers module pyscf.ccn.test module pyscf.ccn.util module pyscf.ci module pyscf.ci.addons module pyscf.ci.cisd module pyscf.ci.gcisd module pyscf.ci.ucisd module pyscf.cornell_shci.symmetry 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.df module pyscf.df.df_jk module pyscf.df.grad module pyscf.df.grad.rhf module pyscf.df.grad.rks 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.dks module pyscf.dft.gen_grid module pyscf.dft.gks module pyscf.dft.gks_symm module pyscf.dft.libxc module pyscf.dft.numint module pyscf.dft.r_numint module pyscf.dft.radi module pyscf.dft.rks module pyscf.dft.rks_symm 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.xc module pyscf.dft.xc.utils module pyscf.dft.xcfun module pyscf.doci module pyscf.doci.doci_mcscf module pyscf.doci.doci_slow 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.extras module pyscf.extras.mbd module pyscf.extras.mbd.mbd module pyscf.extras.mbd.vdw_param 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_symm module pyscf.fci.direct_uhf 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 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.cisd module pyscf.grad.dhf module pyscf.grad.mp2 module pyscf.grad.rhf module pyscf.grad.rks module pyscf.grad.rohf module pyscf.grad.roks 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.ump2 module pyscf.gto module pyscf.gto.basis 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_gaussian module pyscf.gto.basis.parse_molpro module pyscf.gto.basis.parse_nwchem 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 module pyscf.gw.gw_slow module pyscf.hci module pyscf.hci.hci module pyscf.hessian 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.lo module

pyscf.lo.boys 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.vvo module pyscf.mcscf module pyscf.mcscf.addons 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.mp module pyscf.mp.dfmp2 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.pbc 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_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_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.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.dft module pyscf.pbc.dft.cdft module pyscf.pbc.dft.gen_grid module pyscf.pbc.dft.krks module pyscf.pbc.dft.kroks module pyscf.pbc.dft.kuks module pyscf.pbc.dft.multigrid module pyscf.pbc.dft.numint 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.kuhf module pyscf.pbc.grad.kuks module pyscf.pbc.gto module pyscf.pbc.gto.basis module pyscf.pbc.gto.basis.parse_cp2k 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.pseudo module pyscf.pbc.gto.pseudo.parse_cp2k 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 module pyscf.pbc.gw.kgw_slow_supercell module pyscf.pbc.lib module pyscf.pbc.lib.arnoldi module pyscf.pbc.lib.chkfile module pyscf.pbc.lib.kpts_helper module pyscf.pbc.lib.linalg_helper module pyscf.pbc.mp module pyscf.pbc.mp.kmp2 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.prop module pyscf.pbc.prop.efg module pyscf.pbc.prop.efg.rhf module pyscf.pbc.prop.polarizability module pyscf.pbc.prop.polarizability.rhf module pyscf.pbc.prop.polarizability.rks 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.khf module pyscf.pbc.scf.krohf module pyscf.pbc.scf.kuhf module pyscf.pbc.scf.newton_ah module pyscf.pbc.scf.rohf module pyscf.pbc.scf.scfint module pyscf.pbc.scf.stability module pyscf.pbc.scf.uhf module pyscf.pbc.tddft module pyscf.pbc.tdscf module pyscf.pbc.tdscf.kproxy_supercell module pyscf.pbc.tdscf.krhf module pyscf.pbc.tdscf.krhf_slow module pyscf.pbc.tdscf.krhf_slow_gamma module pyscf.pbc.tdscf.krhf_slow_supercell module pyscf.pbc.tdscf.krks module pyscf.pbc.tdscf.kuhf module pyscf.pbc.tdscf.kuks module pyscf.pbc.tdscf.proxy module pyscf.pbc.tdscf.rhf module pyscf.pbc.tdscf.rhf_slow module pyscf.pbc.tdscf.rks module pyscf.pbc.tdscf.uhf module pyscf.pbc.tdscf.uks module 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.tril module pyscf.pbc.x2c module pyscf.pbc.x2c.sfx2c1e module pyscf.post_scf module pyscf.prop module pyscf.prop.efg module pyscf.prop.efg.dhf module pyscf.prop.efg.rhf module pyscf.prop.efg.uhf module pyscf.prop.esr module pyscf.prop.esr.uhf module pyscf.prop.esr.uks module pyscf.prop.freq module pyscf.prop.freq.rhf module pyscf.prop.freq.rks module pyscf.prop.freq.uhf module pyscf.prop.freq.uks module pyscf.prop.gtensor module pyscf.prop.gtensor.dhf module pyscf.prop.gtensor.uhf module pyscf.prop.gtensor.uks module pyscf.prop.hfc module pyscf.prop.hfc.dhf module pyscf.prop.hfc.uhf module pyscf.prop.hfc.uks module pyscf.prop.magnetizability module pyscf.prop.magnetizability.rhf module pyscf.prop.magnetizability.rks module pyscf.prop.magnetizability.uhf module pyscf.prop.magnetizability.uks module pyscf.prop.nmr module pyscf.prop.nmr.dhf module pyscf.prop.nmr.rhf module pyscf.prop.nmr.rks module pyscf.prop.nmr.uhf module pyscf.prop.nmr.uks module pyscf.prop.nsr module pyscf.prop.nsr.rhf module pyscf.prop.nsr.rks module pyscf.prop.nsr.uhf module pyscf.prop.nsr.uks module pyscf.prop.polarizability module pyscf.prop.polarizability.rhf module pyscf.prop.polarizability.rks module pyscf.prop.polarizability.uhf module pyscf.prop.polarizability.uks module pyscf.prop.rotational_gtensor module pyscf.prop.rotational_gtensor.rhf module pyscf.prop.rotational_gtensor.rks module pyscf.prop.rotational_gtensor.uhf module pyscf.prop.rotational_gtensor.uks module pyscf.prop.ssc module pyscf.prop.ssc.dhf module pyscf.prop.ssc.rhf module pyscf.prop.ssc.rks module pyscf.prop.ssc.uhf module pyscf.prop.ssc.uks module pyscf.prop.zfs module pyscf.prop.zfs.uhf module pyscf.qmmm module pyscf.qmmm.itrf module pyscf.qmmm.mm_mole module pyscf.rt module pyscf.rt.tdfields module pyscf.rt.tdscf module pyscf.scf module pyscf.scf.addons module pyscf.scf.atom_hf module pyscf.scf.chkfile module pyscf.scf.cphf module pyscf.scf.dhf module pyscf.scf.diis 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.newton_ah 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.scf.x2c module pyscf.semiempirical module pyscf.semiempirical.mindo3 module pyscf.semiempirical.mopac_param module pyscf.semiempirical.rmindo3_grad module pyscf.semiempirical.umindo3_grad module pyscf.sgx module pyscf.sgx.sgx module pyscf.sgx.sgx_jk module pyscf.solvent module pyscf.solvent.ddcosmo module pyscf.solvent.ddcosmo_grad module pyscf.solvent.ddpcm 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.common_slow module pyscf.tdscf.proxy module pyscf.tdscf.rhf module pyscf.tdscf.rhf_slow 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.mo_mapping module pyscf.tools.molden module pyscf.tools.ring module pyscf.tools.wfn_format module pyscf.x2c module pyscf.x2c.sfx2c1e module pyscf.x2c.sfx2c1e_grad module pyscf.x2c.sfx2c1e_hess module pyscf.x2c.x2c module

Q

QMMM() (pyscf.scf.hf.SCF method) qmmm_for_scf() (in module pyscf.qmmm.itrf)

qmmm_grad_for_scf() (in module pyscf.qmmm.itrf) quasiparticle_eq() (pyscf.gw.gw_slow.AbstractIMDS method) quite_run (class in pyscf.lib.misc)

R

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_get_jk() (in module pyscf.df.df_jk) r_vxc() (in module pyscf.dft.r_numint) (pyscf.dft.r_numint.RNumInt method) rand_cc_t1_t2() (in module pyscf.cc.eom_uccsd) rand_mf() (in module pyscf.cc.eom_uccsd) ratio() (pyscf.tdscf.common_slow.VindTracker property) 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) 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) readonly (in module pyscf.ccn.util) readonly() (pyscf.ccn.util.StrictCounter method) ReadOnlySCWrapper (class in pyscf.ccn.util) readparams() (pyscf.rt.tdscf.RTTDSCF method) real2spinor() (in module pyscf.symm.sph) real2spinor_whole() (in module pyscf.symm.sph) real_sph_vec() (in module pyscf.symm.sph) realRepresentation() (in module pyscf.pbc.lib.linalg_helper) reciprocal_vectors() (pyscf.pbc.gto.cell.Cell method) reference_mol() (in module pyscf.lo.iao) reform_linkstr_index() (in module pyscf.fci.cistring) 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.ddcosmo_grad) remove_dup() (in module pyscf.dft.xc.utils) (in module pyscf.lib.misc) 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_zero() (in module pyscf.gto.basis.parse_nwchem) 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_symm) reorder_rdm() (in module pyscf.fci.fci_slow) (in module pyscf.fci.rdm) res2amps() (in module pyscf.ccn.pyscf_helpers) reset() (pyscf.cc.ccsd.CCSD method) (pyscf.cc.dfccsd.RCCSD method) (pyscf.cc.eom_rccsd.EOM method) (pyscf.ci.cisd.CISD method) (pyscf.df.df.DF method) (pyscf.dft.gen_grid.Grids method) (pyscf.dft.rks.KohnShamDFT method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.rks_symm.SymAdaptedROKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.gw.gw.GW method) (pyscf.mcscf.casci.CASCI method) (pyscf.mp.dfmp2.DFMP2 method) (pyscf.mp.mp2.MP2 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.dft.gen_grid.UniformGrids method) (pyscf.pbc.dft.multigrid.MultiGridFFTDF method) (pyscf.pbc.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) (pyscf.semiempirical.mindo3.RMINDO3 method) (pyscf.sgx.sgx.SGX method) (pyscf.solvent.ddcosmo.DDCOSMO method) (pyscf.tdscf.common_slow.VindTracker method) (pyscf.tdscf.rhf.TDA method) (pyscf.x2c.x2c.X2C 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.CCSD method) RHF (class in pyscf.pbc.scf.hf) (class in pyscf.scf.hf) (in module pyscf.scf.dhf) (in module pyscf.scf.hf_symm) (in module pyscf.x2c.x2c) 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) (in module pyscf.dft.dks) (in module pyscf.dft.rks_symm) (in module pyscf.x2c.x2c) RKS() (in module pyscf.dft) (in module pyscf.pbc.dft) (in module pyscf.pbc.scf) (in module pyscf.scf) RMINDO3 (class in pyscf.semiempirical.mindo3) RMP2 (class in pyscf.pbc.mp.mp2) (in module pyscf.mp.mp2) RMP2() (in module pyscf.mp) (in module pyscf.pbc.mp) 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) 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) 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) RotationalGTensor (class in pyscf.prop.rotational_gtensor.rhf) (class in pyscf.prop.rotational_gtensor.rks) (class in pyscf.prop.rotational_gtensor.uhf) (class in pyscf.prop.rotational_gtensor.uks) RotationalGTensor() (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) RotationAxisNotFound rotmaty() (in module pyscf.tools.c60struct) rotmatz() (in module pyscf.tools.c60struct) route() (in module pyscf.symm.addons) RPA (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.rhf) (in module pyscf.tdscf.rks) (in module pyscf.tdscf.uhf) (in module pyscf.tdscf.uks) RPA() (in module pyscf.tdscf) rsh_and_hybrid_coeff() (pyscf.dft.numint.NumInt method) rsh_coeff() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) (pyscf.dft.numint.NumInt method) RTTDSCF (class in pyscf.rt.tdscf) run() (pyscf.lib.misc.StreamObject method) run_diis() (pyscf.cc.ccsd.CCSD 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

sa01sa01_integral() (in module pyscf.prop.ssc.dhf) safe_eigh() (in module pyscf.lib.linalg_helper) same_basis_set() (in module pyscf.gto.mole) same_mol() (in module pyscf.gto.mole) sap_effective_charge() (in module pyscf.dft.sap) save() (in module pyscf.lib.chkfile) 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) scf() (pyscf.scf.atom_hf.AtomSphericAverageRHF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.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) 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) search_ao_label() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) search_ao_nr() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) search_ao_r() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole 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_possible_rotations() (pyscf.symm.geom.SymmSys method) search_seg() (in module pyscf.gto.basis.parse_bfd_pp) (in module pyscf.pbc.gto.basis.parse_cp2k) (in module pyscf.pbc.gto.pseudo.parse_cp2k) search_shell_id() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) 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) select_strs_ctypes() (in module pyscf.hci.hci) 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) (class in pyscf.hci.hci) SemiCanonicalize() (in module pyscf.mcscf.PiOS) set() (pyscf.lib.misc.StreamObject method) set_atom_conf() (in module pyscf.lo.nao) set_common_orig() (pyscf.gto.mole.Mole method) set_common_orig_() (pyscf.gto.mole.Mole method) set_common_origin() (pyscf.gto.mole.Mole method) set_common_origin_() (pyscf.gto.mole.Mole method) set_f12_zeta() (pyscf.gto.mole.Mole method) set_geom_() (pyscf.gto.mole.Mole method) set_nuc_mod() (pyscf.gto.mole.Mole method) set_nuc_mod_() (pyscf.gto.mole.Mole method) set_range_coulomb() (pyscf.gto.mole.Mole method) set_range_coulomb_() (pyscf.gto.mole.Mole method) set_rinv_orig() (pyscf.gto.mole.Mole method) set_rinv_orig_() (pyscf.gto.mole.Mole method) set_rinv_origin() (pyscf.gto.mole.Mole method) set_rinv_origin_() (pyscf.gto.mole.Mole method) set_rinv_zeta() (pyscf.gto.mole.Mole method) set_rinv_zeta_() (pyscf.gto.mole.Mole method) setUpClass() (pyscf.ccn.test.H2OTests class method) (pyscf.ccn.test.H2Tests class method) (pyscf.ccn.test.OTests class method) sfx2c() (in module pyscf.pbc.x2c.sfx2c1e) (in module pyscf.scf) (in module pyscf.x2c.sfx2c1e) sfx2c1e (pyscf.semiempirical.mindo3.RMINDO3 attribute) (pyscf.semiempirical.mindo3.UMINDO3 attribute) sfx2c1e() (in module pyscf.pbc.x2c.sfx2c1e) (in module pyscf.scf) (in module pyscf.x2c.sfx2c1e) (pyscf.mcscf.casci.CASCI method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.SCF method) sg1_prune() (in module pyscf.dft.gen_grid) SGX (class in pyscf.sgx.sgx) sgx_fit() (in module pyscf.sgx.sgx) shell_str() (in module pyscf.lo.ibo) shielding() (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.nmr.uhf.NMR method) shift_atom() (in module pyscf.symm.geom) Si() (in module pyscf.mrpt.nevpt2) 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.tdscf.rhf.TDA attribute) Sir() (in module pyscf.mrpt.nevpt2) size() (pyscf.dft.gen_grid.Grids property) 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) smearing_() (in module pyscf.pbc.scf.addons) so2ao_mo_coeff() (in module pyscf.scf.hf_symm) so_by_shell() (in module pyscf.gto.ecp) solve() (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_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_lambda() (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD 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) (in module pyscf.prop.nmr.dhf) (in module pyscf.prop.nmr.rhf) (in module pyscf.prop.nmr.rks) (in module pyscf.prop.nmr.uhf) (in module pyscf.prop.nmr.uks) (in module pyscf.prop.ssc.dhf) (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (in module pyscf.prop.zfs.uhf) (pyscf.hessian.rhf.Hessian method) (pyscf.hessian.uhf.Hessian method) (pyscf.prop.esr.uhf.ESR method) (pyscf.prop.gtensor.uhf.GTensor method) (pyscf.prop.hfc.uhf.HyperfineCoupling method) (pyscf.prop.magnetizability.rks.Magnetizability method) (pyscf.prop.magnetizability.uks.Magnetizability method) (pyscf.prop.nmr.dhf.NMR method) (pyscf.prop.nmr.rhf.NMR method) (pyscf.prop.nmr.rks.NMR method) (pyscf.prop.nmr.uhf.NMR method) (pyscf.prop.nmr.uks.NMR method) (pyscf.prop.nsr.rks.NSR method) (pyscf.prop.nsr.uhf.NSR method) (pyscf.prop.nsr.uks.NSR method) (pyscf.prop.rotational_gtensor.rks.RotationalGTensor method) (pyscf.prop.rotational_gtensor.uks.RotationalGTensor method) (pyscf.prop.ssc.dhf.SpinSpinCoupling method) (pyscf.prop.ssc.rhf.SpinSpinCoupling method) (pyscf.prop.ssc.uhf.SpinSpinCoupling method) solve_mo1_fc() (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) solve_mo1_soc() (in module pyscf.prop.hfc.uhf) solve_nos1() (in module pyscf.pbc.scf.cphf) (in module pyscf.scf.cphf) (in module pyscf.scf.ucphf) solve_withs1() (in module pyscf.pbc.scf.cphf) (in module pyscf.scf.cphf) (in module pyscf.scf.ucphf) solver() (in module pyscf.fci) solveSubspace() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method)

sort_coords() (in module pyscf.symm.geom) sort_mo() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASCI method) (pyscf.mcscf.ucasci.UCASCI 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.CASCI attribute) (pyscf.mcscf.mc1step.CASSCF attribute) sparse_transform() (in module pyscf.pbc.tdscf.kproxy_supercell) spatial2spin() (in module pyscf.cc.addons) (in module pyscf.pbc.cc.kccsd) (pyscf.cc.gccsd.GCCSD method) (pyscf.ci.gcisd.GCISD method) (pyscf.pbc.cc.kccsd.GCCSD method) spatial2spin_ea() (in module pyscf.cc.eom_uccsd) spatial2spin_ea_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) spatial2spin_eomsf() (in module pyscf.cc.eom_uccsd) spatial2spin_ip() (in module pyscf.cc.eom_uccsd) spatial2spin_ip_doublet() (in module pyscf.pbc.cc.eom_kccsd_ghf) spatial2spinorb() (in module pyscf.cc.addons) sph2spinor() (in module pyscf.symm.sph) sph2spinor_coeff() (in module pyscf.symm.sph) (pyscf.gto.mole.Mole 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.Mole method) sph_pure2real() (in module pyscf.symm.sph) sph_real2pure() (in module pyscf.symm.sph) spheric_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) spherical_labels() (in module pyscf.gto.mole) spin2spatial() (in module pyscf.cc.addons) (in module pyscf.pbc.cc.kccsd) (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_square (pyscf.doci.doci_slow.DOCI attribute) spin_square() (in module pyscf.fci.selected_ci) (in module pyscf.fci.spin_op) (in module pyscf.hci.hci) (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.selected_ci.SelectedCI method) (pyscf.hci.hci.SelectedCI method) (pyscf.mcscf.ucasci.UCASCI 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 (class in pyscf.pbc.x2c.sfx2c1e) (class in pyscf.x2c.sfx2c1e) spinor_labels() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) SpinSpinCoupling (class in pyscf.prop.ssc.dhf) (class in pyscf.prop.ssc.rhf) (class in pyscf.prop.ssc.uhf) (class in pyscf.prop.ssc.uks) SpinSpinCoupling() (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) split_reshape() (in module pyscf.lib.numpy_helper) split_rk4_step_mmut() (pyscf.rt.tdscf.RTTDSCF method) split_transform() (in module pyscf.pbc.tdscf.kproxy_supercell) square_mat_in_trilu_indices() (in module pyscf.lib.misc) squeeze() (pyscf.tdscf.common_slow.MolecularMFMixin method) 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) SSC (in module pyscf.prop.ssc.dhf) (in module pyscf.prop.ssc.rhf) (in module pyscf.prop.ssc.uhf) (in module pyscf.prop.ssc.uks) SSC() (pyscf.scf.dhf.DHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) stability (pyscf.pbc.scf.ghf.GHF attribute) (pyscf.pbc.scf.kghf.KGHF attribute) stability() (pyscf.pbc.scf.hf.RHF 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.GHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.rohf.ROHF method) (pyscf.scf.uhf.UHF method) start_tol (pyscf.fci.selected_ci.SelectedCI attribute) state_average() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASCI method) state_average_() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASCI method) state_average_mix() (in module pyscf.mcscf.addons) state_average_mix_() (in module pyscf.mcscf.addons) state_specific() (in module pyscf.mcscf.addons) state_specific_() (in module pyscf.mcscf.addons) (pyscf.mcscf.casci.CASCI method) StateAverageFCISolver (class in pyscf.mcscf.addons) StateAverageMCSCFSolver (class in pyscf.mcscf.addons) 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) str2orblst() (in module pyscf.hci.hci) str_diff() (in module pyscf.hci.hci) stratmann() (in module pyscf.dft.gen_grid) StreamObject (class in pyscf.lib.misc) StrictCounter (class in pyscf.ccn.util) strs2addr() (in module pyscf.fci.cistring) sub_addrs() (in module pyscf.fci.cistring) subgroup() (in module pyscf.symm.geom) super_cell() (in module pyscf.pbc.tools.pbc) supercell_response() (in module pyscf.pbc.tdscf.kproxy_supercell) supercell_response_ov() (in module pyscf.pbc.tdscf.kproxy_supercell) supercell_space_required() (in module pyscf.pbc.tdscf.kproxy_supercell) svd_cut() (in module pyscf.pbc.lib.linalg_helper) SymAdaptedCASCI (class in pyscf.mcscf.casci_symm) SymAdaptedCASSCF (class in pyscf.mcscf.mc1step_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.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) symmetries (pyscf.pbc.tdscf.krhf_slow.PhysERI4 attribute) (pyscf.pbc.tdscf.krhf_slow.PhysERI8 attribute) (pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI4 attribute) (pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI8 attribute) (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI4 attribute) (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI8 attribute) (pyscf.tdscf.common_slow.TDERIMatrixBlocks attribute) (pyscf.tdscf.rhf_slow.PhysERI4 attribute) (pyscf.tdscf.rhf_slow.PhysERI8 attribute) symmetrize() (in module pyscf.geomopt.addons) (in module pyscf.grad.rhf) (in module pyscf.mcscf.dmet_cas) (pyscf.grad.rhf.GradientsBasics method) symmetrize_matrix() (in module pyscf.symm.basis) symmetrize_orb() (in module pyscf.symm.addons) symmetrize_space() (in module pyscf.symm.addons) symmetrize_wfn() (in module pyscf.fci.addons) SymmSys (class in pyscf.symm.geom)

T

t1strs() (in module pyscf.ci.cisd) 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) TDA (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.rhf) (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uhf) (class in pyscf.tdscf.uks) (pyscf.dft.rks_symm.SymAdaptedROKS attribute) (pyscf.dft.roks.ROKS attribute) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.rohf.ROHF attribute) (pyscf.scf.hf_symm.SymAdaptedROHF attribute) (pyscf.scf.rohf.ROHF attribute) TDA() (in module pyscf.pbc.tdscf) (in module pyscf.tdscf) (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) TDBase (class in pyscf.tdscf.common_slow) TDDFT (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) (pyscf.dft.rks_symm.SymAdaptedROKS attribute) (pyscf.dft.roks.ROKS attribute) TDDFT() (in module pyscf.pbc.tdscf) tddft() (in module pyscf.pbc.tdscf.krks) (in module pyscf.pbc.tdscf.kuks) (in module pyscf.pbc.tdscf.rks) (in module pyscf.pbc.tdscf.uks) TDDFT() (in module pyscf.tdscf) tddft() (in module pyscf.tdscf.rks) (in module pyscf.tdscf.uks) TDDFT() (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) TDDFTNoHybrid (class in pyscf.pbc.tdscf.rks) (class in pyscf.pbc.tdscf.uks) (class in pyscf.tdscf.rks) (class in pyscf.tdscf.uks) (pyscf.dft.rks_symm.SymAdaptedROKS attribute) (pyscf.dft.roks.ROKS attribute) TDDFTNoHybrid() (pyscf.dft.rks.RKS method) (pyscf.dft.rks_symm.SymAdaptedRKS method) (pyscf.dft.uks.UKS method) (pyscf.dft.uks_symm.SymAdaptedUKS method) tddftstep() (pyscf.rt.tdscf.RTTDSCF method) TDERIMatrixBlocks (class in pyscf.tdscf.common_slow) 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.rhf) (class in pyscf.tdscf.uhf) (pyscf.dft.rks.RKS attribute) (pyscf.dft.rks_symm.SymAdaptedRKS attribute) (pyscf.dft.rks_symm.SymAdaptedROKS attribute) (pyscf.dft.roks.ROKS attribute) (pyscf.dft.uks.UKS attribute) (pyscf.dft.uks_symm.SymAdaptedUKS attribute) (pyscf.pbc.scf.krohf.KROHF attribute) (pyscf.pbc.scf.rohf.ROHF attribute) (pyscf.scf.hf_symm.SymAdaptedROHF attribute) (pyscf.scf.rohf.ROHF attribute) TDHF() (in module pyscf.pbc.tdscf) (in module pyscf.tdscf) (pyscf.pbc.scf.hf.RHF method) (pyscf.pbc.scf.khf.KRHF method) (pyscf.pbc.scf.kuhf.KUHF method) (pyscf.pbc.scf.uhf.UHF method) (pyscf.scf.hf.RHF method) (pyscf.scf.uhf.UHF method) tdhf_ab_form() (pyscf.tdscf.common_slow.TDMatrixBlocks method) tdhf_diag() (pyscf.pbc.tdscf.krhf_slow.PhysERI method) (pyscf.pbc.tdscf.krhf_slow_gamma.PhysERI method) (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI method) (pyscf.tdscf.common_slow.TDERIMatrixBlocks method) tdhf_diag_k() (pyscf.pbc.tdscf.krhf_slow_supercell.PhysERI method) tdhf_full_form() (pyscf.tdscf.common_slow.TDMatrixBlocks method) tdhf_mk_form() (pyscf.tdscf.common_slow.TDMatrixBlocks method) tdhf_primary_form() (pyscf.pbc.tdscf.kproxy_supercell.PhysERI method) (pyscf.pbc.tdscf.krhf_slow.PhysERI method) (pyscf.tdscf.common_slow.TDERIMatrixBlocks method) (pyscf.tdscf.common_slow.TDMatrixBlocks method) (pyscf.tdscf.common_slow.TDProxyMatrixBlocks method) (pyscf.tdscf.proxy.PhysERI method) TDMatrixBlocks (class in pyscf.tdscf.common_slow) TDProxy (class in pyscf.pbc.tdscf.kproxy_supercell) (class in pyscf.pbc.tdscf.proxy) (class in pyscf.tdscf.proxy) TDProxyMatrixBlocks (class in pyscf.tdscf.common_slow) TDRHF (class in pyscf.pbc.tdscf.krhf_slow) (class in pyscf.pbc.tdscf.krhf_slow_gamma) (class in pyscf.pbc.tdscf.krhf_slow_supercell) (class in pyscf.tdscf.rhf_slow) (in module pyscf.pbc.tdscf.rhf) (in module pyscf.tdscf.rhf) TDRKS (in module pyscf.tdscf.rks) TDUHF (in module pyscf.pbc.tdscf.uhf) (in module pyscf.tdscf.uhf) TDUKS (in module pyscf.tdscf.uks) 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) test_ea_sd() (pyscf.ccn.test.H2OTests method) (pyscf.ccn.test.H2Tests method) (pyscf.ccn.test.OTests method) test_ip_sd() (pyscf.ccn.test.H2OTests method) (pyscf.ccn.test.H2Tests method) (pyscf.ccn.test.OTests method) test_iter_d() (pyscf.ccn.test.H2OTests method) test_iter_s() (pyscf.ccn.test.H2Tests method) (pyscf.ccn.test.OTests method) test_iter_sd() (pyscf.ccn.test.H2OTests method) (pyscf.ccn.test.H2Tests method) (pyscf.ccn.test.OTests method) test_iter_sdt() (pyscf.ccn.test.H2Tests method) test_lambda_sd() (pyscf.ccn.test.H2OTests method) (pyscf.ccn.test.H2Tests method) (pyscf.ccn.test.OTests method)

test_p() (pyscf.ccn.test.utilTests method) text_stats() (pyscf.tdscf.common_slow.VindTracker method) thermo() (in module pyscf.hessian.thermo) 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.Mole 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.Mole method) tn_addrs_signs() (in module pyscf.ci.cisd) tn_strs() (in module pyscf.fci.cistring) to_fci() (in module pyscf.fci.selected_ci) (in module pyscf.hci.hci) (pyscf.hci.hci.SelectedCI method) 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.parse_nwchem) to_ghf() (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) to_gks() (pyscf.dft.rks.KohnShamDFT method) (pyscf.scf.hf.SCF method) to_list() (pyscf.ccn.util.ReadOnlySCWrapper method) (pyscf.ccn.util.StrictCounter method) to_mol() (pyscf.pbc.gto.cell.Cell method) to_rhf() (pyscf.dft.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) to_rks() (pyscf.dft.rks.KohnShamDFT 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.rks.KohnShamDFT method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.hf.SCF method) to_uks() (pyscf.dft.rks.KohnShamDFT method) (pyscf.scf.hf.SCF method) to_uncontracted_cartesian_basis() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) tofile() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) toggle_bit() (in module pyscf.hci.hci) tol_decay_rate (pyscf.fci.selected_ci.SelectedCI attribute) tostring() (in module pyscf.gto.mole) (pyscf.gto.mole.Mole method) tot_electrons() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole 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_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_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) trans_rdm12s() (in module pyscf.fci.direct_spin1) (in module pyscf.fci.direct_uhf) (pyscf.fci.direct_spin1.FCIBase method) trans_rdm1s() (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.fci.direct_spin0.FCISolver method) (pyscf.fci.direct_spin1.FCIBase method) (pyscf.fci.selected_ci.SelectedCI method) transform_ci() (in module pyscf.fci.addons) transform_ci_for_orbital_rotation() (in module pyscf.fci.addons) (pyscf.fci.direct_spin1.FCISolver method) transform_integrals_incore() (in module pyscf.adc.uadc_ao2mo) transform_irr2full() (pyscf.pbc.mpicc.mpi_kpoint_helper.unique_pqr_list method) transform_symm() (pyscf.pbc.lib.kpts_helper.KptsHelper method) transition_dipole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_magnetic_dipole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_magnetic_quadrupole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_octupole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_quadrupole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_velocity_dipole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_velocity_octupole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transition_velocity_quadrupole() (in module pyscf.tdscf.rhf) (pyscf.tdscf.rhf.TDA method) transmat() (in module pyscf.rt.tdscf) 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) trdot() (in module pyscf.rt.tdscf) 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) 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) UADCIP (class in pyscf.adc.uadc) 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.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) ucphf_with_freq() (in module pyscf.prop.polarizability.uhf) UDHF (in module pyscf.scf.dhf) UDKS (in module pyscf.dft.dks) UHF (class in pyscf.pbc.scf.uhf) (class in pyscf.scf.uhf) (in module pyscf.scf.dhf) (in module pyscf.scf.uhf_symm) (in module pyscf.x2c.x2c) 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) (in module pyscf.dft.dks) (in module pyscf.dft.uks_symm) (in module pyscf.x2c.x2c) UKS() (in module pyscf.dft) (in module pyscf.pbc.scf) (in module pyscf.scf) UMINDO3 (class in pyscf.semiempirical.mindo3) UMP2 (class in pyscf.mp.ump2) (class in pyscf.pbc.mp.mp2) UMP2() (in module pyscf.mp) (in module pyscf.pbc.mp) uncontract() (in module pyscf.gto.mole) uncontracted_basis() (in module pyscf.gto.mole) 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) unit (pyscf.gto.mole.Mole attribute) unpack() (in module pyscf.gto.mole) (in module pyscf.pbc.gto.cell) (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) unpack_() (pyscf.gto.mole.Mole method) (pyscf.pbc.gto.cell.Cell method) unpack_eri_1() (in module pyscf.adc.uadc_ao2mo) unpack_eri_2() (in module pyscf.adc.uadc_ao2mo) unpack_eri_2s() (in module pyscf.adc.uadc_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.mcscf.mc1step.CASSCF method) (pyscf.mcscf.umc1step.UCASSCF method) (pyscf.soscf.ciah.CIAHOptimizer method) update() (pyscf.ccn.util.OneToOne method) (pyscf.gto.mole.Mole 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.rccsd) (in module pyscf.cc.rccsd_hybrid) (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_uhf) (pyscf.cc.ccd.CCD method) (pyscf.cc.ccsd.CCSD method) (pyscf.cc.gccsd.GCCSD method) (pyscf.cc.rccsd.RCCSD method) (pyscf.cc.rccsd_hybrid.HybridRCCSD method) (pyscf.cc.rccsd_slow.RCCSD method) (pyscf.cc.uccsd.UCCSD method) (pyscf.cc.uccsd_slow.UCCSD method) (pyscf.mp.dfmp2.DFMP2 method) (pyscf.mp.gmp2.GMP2 method) (pyscf.mp.mp2.MP2 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) 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_from_chk() (pyscf.gto.mole.Mole method) (pyscf.mcscf.mc1step.CASSCF method) (pyscf.scf.hf.SCF method) update_from_chk_() (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_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) updateVecs() (pyscf.pbc.lib.arnoldi.Arnoldi method) (pyscf.pbc.lib.linalg_helper.Arnoldi method) uspatial2spin() (in module pyscf.cc.uccsd_slow) utilTests (class in pyscf.ccn.test)

V

v2a (pyscf.tdscf.common_slow.TDBase attribute) v2a() (in module pyscf.ccn.pyscf_helpers) (pyscf.pbc.tdscf.kproxy_supercell.TDProxy static method) (pyscf.pbc.tdscf.krhf_slow.TDRHF static method) (pyscf.pbc.tdscf.krhf_slow_gamma.TDRHF static method) (pyscf.pbc.tdscf.krhf_slow_supercell.TDRHF static method) (pyscf.tdscf.proxy.TDProxy static method) (pyscf.tdscf.rhf_slow.TDRHF static method) v2a_sym() (in module pyscf.ccn.pyscf_helpers) vec_lowdin() (in module pyscf.lo.orth) vec_schmidt() (in module pyscf.lo.orth) vector_size() (in module pyscf.pbc.cc.eom_kccsd_rhf_ea) (in module pyscf.pbc.cc.eom_kccsd_rhf_ip) (pyscf.cc.ccsd.CCSD 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.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) (in module pyscf.pbc.tdscf.krhf_slow) (in module pyscf.pbc.tdscf.krhf_slow_gamma) (in module pyscf.pbc.tdscf.krhf_slow_supercell) (in module pyscf.tdscf.rhf_slow) (pyscf.cc.ccsd.CCSD 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_uhf.KUCCSD method) (pyscf.pbc.ci.kcis_rhf.KCIS method) (pyscf.tdscf.common_slow.TDBase 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) verbose (pyscf.gto.mole.Mole attribute) (pyscf.lib.misc.StreamObject attribute) view() (pyscf.lib.misc.StreamObject method) VindTracker (class in pyscf.tdscf.common_slow) 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) 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_coulG() (in module pyscf.pbc.df.aft) (pyscf.pbc.df.aft.AFTDF method) (pyscf.pbc.df.df.GDF method) weights() (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) with_breit (pyscf.scf.dhf.DHF attribute) with_common_orig() (pyscf.gto.mole.Mole method) with_common_origin() (pyscf.gto.mole.Mole method) with_dep4 (pyscf.mcscf.mc1step.CASSCF attribute) (pyscf.mcscf.umc1step.UCASSCF attribute) with_doc() (in module pyscf.lib.misc) with_gaunt (pyscf.scf.dhf.DHF attribute) with_integral_screen() (pyscf.gto.mole.Mole method) with_long_range_coulomb() (pyscf.gto.mole.Mole method) with_omp_threads (class in pyscf.lib.misc) with_range_coulomb() (pyscf.gto.mole.Mole method) with_rinv_as_nucleus() (pyscf.gto.mole.Mole method) with_rinv_at_nucleus() (pyscf.gto.mole.Mole method) with_rinv_orig() (pyscf.gto.mole.Mole method) with_rinv_origin() (pyscf.gto.mole.Mole method) with_rinv_zeta() (pyscf.gto.mole.Mole method) with_short_range_coulomb() (pyscf.gto.mole.Mole method) with_ssss (pyscf.scf.dhf.DHF attribute) withdraw() (pyscf.ccn.util.OneToOne method) 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) write() (pyscf.tools.chgcar.CHGCAR method) (pyscf.tools.cubegen.Cube method) write_ci() (in module pyscf.tools.wfn_format) 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 (class in pyscf.pbc.x2c.sfx2c1e) (class in pyscf.x2c.x2c) x2c (pyscf.pbc.scf.kghf.KGHF attribute) (pyscf.semiempirical.mindo3.RMINDO3 attribute) (pyscf.semiempirical.mindo3.UMINDO3 attribute) X2C() (in module pyscf.scf) x2c() (pyscf.dft.dks.DKS method) (pyscf.dft.dks.RDKS method) (pyscf.mcscf.casci.CASCI method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) (pyscf.scf.hf.SCF method) x2c1e (pyscf.semiempirical.mindo3.RMINDO3 attribute) (pyscf.semiempirical.mindo3.UMINDO3 attribute)

x2c1e() (pyscf.dft.dks.DKS method) (pyscf.dft.dks.RDKS method) (pyscf.mcscf.casci.CASCI method) (pyscf.pbc.scf.hf.SCF method) (pyscf.pbc.scf.khf.KSCF method) (pyscf.scf.dhf.DHF method) (pyscf.scf.dhf.RDHF method) (pyscf.scf.hf.SCF method) X2C_RHF (class in pyscf.x2c.x2c) X2C_RKS (class in pyscf.x2c.x2c) X2C_UHF (class in pyscf.x2c.x2c) X2C_UKS (class in pyscf.x2c.x2c) xc_type() (in module pyscf.dft.libxc) (in module pyscf.dft.xcfun) xuncontract (pyscf.pbc.x2c.sfx2c1e.X2C attribute) (pyscf.x2c.x2c.X2C 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.pbc.df.df_jk) zdotNC() (in module pyscf.pbc.df.df_jk) zdotNN() (in module pyscf.pbc.df.df_jk)

ZeroFieldSplitting (class in pyscf.prop.zfs.uhf) ZFS (in module pyscf.prop.zfs.uhf) zip_kpoints() (in module pyscf.pbc.cc.kccsd_t_rhf) zmat() (in module pyscf.gto.mole) zmat2cart() (in module pyscf.gto.mole)