Index

A

absorb_h1e() (in module pyscfad.fci.fci_slow) amplitude_equation() (in module pyscfad.cc.rccsd) (pyscfad.cc.ccsd.CCSD method) (pyscfad.cc.rccsd.RCCSD method) amplitudes_to_vector() (in module pyscfad.cc.ccsd) (pyscfad.cc.ccsd.CCSD method) Anderson (class in pyscfad.scf.anderson) anderson_step() (in module pyscfad.scf.anderson) AndersonState (class in pyscfad.scf.anderson) ao2mo() (pyscfad.cc.dfccsd.RCCSD method) (pyscfad.cc.rccsd.RCCSD method) (pyscfad.gw.rpa.RPA method) (pyscfad.mp.dfmp2.MP2 method) (pyscfad.mp.mp2.MP2 method) (pyscfad.mp.mp2.RMP2 method)

ao_loc_nr() (pyscfad.ml.gto.mole_pad.MolePad method) aoR_loop() (pyscfad.pbc.df.fft.FFTDF method) aoslice_by_atom() (in module pyscfad.ml.gto.basis_array) (pyscfad.ml.gto.basis_array.BasisArray method) (pyscfad.ml.gto.mole_pad.MolePad method) aoslice_by_shell() (in module pyscfad.xtb.util) atom_charges() (pyscfad.ml.gto.mole_pad.MolePad method) atom_coords() (pyscfad.gto.mole.Mole method) (pyscfad.gto.mole_lite.MoleLite method) atom_nshells() (pyscfad.ml.gto.mole_pad.MolePad method) atom_pure_symbol() (pyscfad.gto.mole_lite.MoleLite method) atom_to_ao_indices() (in module pyscfad.xtb.util) atom_to_ao_indices_2d() (in module pyscfad.xtb.util) atom_to_bas_indices() (in module pyscfad.xtb.util) atom_to_bas_indices_2d() (in module pyscfad.xtb.util)

B

bas_rcut() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) bas_to_ao_indices() (in module pyscfad.xtb.util) bas_to_ao_indices_2d() (in module pyscfad.xtb.util) BasisArray (class in pyscfad.ml.gto.basis_array) block_loop() (pyscfad.pbc.dft.numint.KNumInt method) (pyscfad.pbc.dft.numint.NumInt method)

build() (pyscfad.df.df.DF method) (pyscfad.gto.mole.Mole method) (pyscfad.gto.mole_lite.MoleLite method) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.xtb.xtb.XTB method)

C

calc_new() (pyscfad.geomopt.geometric_solver.PySCFADEngine method) canonical_orth_() (in module pyscfad.scf.addons) cc_Foo() (in module pyscfad.cc.rintermediates) cc_Fov() (in module pyscfad.cc.rintermediates) cc_Fvv() (in module pyscfad.cc.rintermediates) cc_Woooo() (in module pyscfad.cc.rintermediates) cc_Wvoov() (in module pyscfad.cc.rintermediates) cc_Wvovo() (in module pyscfad.cc.rintermediates) cc_Wvvvv() (in module pyscfad.cc.rintermediates) CCSD (class in pyscfad.cc.ccsd) ccsd() (pyscfad.cc.ccsd.CCSD method) (pyscfad.cc.rccsd.RCCSD method) ccsd_t() (pyscfad.cc.ccsd.CCSD method) CDIIS (class in pyscfad.scf.diis) Cell (class in pyscfad.pbc.gto.cell) (class in pyscfad.pbc.gto.cell_lite) CellLite (in module pyscfad.pbc.gto.cell_lite)

check_sanity() (pyscfad.pbc.scf.hf.SCF method) (pyscfad.scf.hf.RHF method) (pyscfad.scf.hf.SCF method) cholesky_eri() (in module pyscfad.df.incore) cholesky_orth() (in module pyscfad.ml.scf.hf) CIS (in module pyscfad.tdscf.rhf) cis_ovlp() (in module pyscfad.tdscf.rhf) cn_d3() (in module pyscfad.xtb.param) compute_ir() (in module pyscfad.prop.thermo.vib) compute_raman() (in module pyscfad.prop.thermo.vib) contract_2e() (in module pyscfad.fci.fci_slow) copy() (pyscfad.gto.mole_lite.MoleLite method) (pyscfad.ml.gto.mole_pad.MolePad method) cphf_with_freq() (in module pyscfad.prop.polarizability.rhf) cutoff_to_mesh() (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method)

D

density_fit() (pyscfad.scf.hf.SCF method) DF (class in pyscfad.df.df) DIIS (in module pyscfad.scf.diis) dip_moment() (in module pyscfad.scf.hf) (pyscfad.ml.xtb.xtb_pad.GFN1XTB method) (pyscfad.ml.xtb.xtb_pad.XTB method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.xtb.xtb.XTB method) do_nlc() (pyscfad.dft.rks.KohnShamDFT method) dot2() (in module pyscfad.scf.sp2)

dot_eri_dm() (in module pyscfad.scf.hf) dump_chk() (pyscfad.pbc.scf.hf.SCF method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.rohf.ROHF method) dump_flags() (pyscfad.pbc.dft.krks.KRKS method) (pyscfad.pbc.dft.rks.KohnShamDFT method) (pyscfad.pbc.dft.rks.RKS method) (pyscfad.pbc.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) dump_scf() (in module pyscfad.scf.chkfile)

E

eaccsd() (pyscfad.cc.ccsd.CCSD method) eeccsd() (pyscfad.cc.ccsd.CCSD method) EHT_Hdiag_GFN1() (in module pyscfad.xtb.xtb) EHT_PI_GFN1() (in module pyscfad.xtb.kxtb) (in module pyscfad.xtb.xtb) EHT_X_GFN1() (in module pyscfad.xtb.xtb) EHT_Y_GFN1() (in module pyscfad.xtb.xtb) eig() (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) Element (class in pyscfad.xtb.param) energy() (in module pyscfad.cc.ccsd) (in module pyscfad.cc.ccsd_t_slow) (pyscfad.cc.ccsd.CCSD method) (pyscfad.mp.mp2.MP2 method) (pyscfad.mp.mp2.RMP2 method) energy_elec() (in module pyscfad.dft.rks) (in module pyscfad.dft.uks) (in module pyscfad.pbc.scf.khf) (in module pyscfad.scf.hf) (pyscfad.dft.rks.RKS method) (pyscfad.dft.uks.UKS method) (pyscfad.pbc.dft.krks.KRKS method) (pyscfad.pbc.dft.rks.RKS method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCFLite method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) energy_grad() (pyscfad.scf.hf.SCF method) energy_nuc() (in module pyscfad.pbc.gto.cell) (pyscfad.gto.mole.Mole method) (pyscfad.gto.mole_lite.MoleLite method) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.scf.hf.SCF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.xtb.xtb.XTB method)

energy_nuc_GFN1() (in module pyscfad.xtb.kxtb) energy_tot() (in module pyscfad.scf.hf) (pyscfad.scf.hf.SCF method) estimate_rcut() (in module pyscfad.pbc.gto.cell) eval_ao() (in module pyscfad.pbc.dft.numint) (pyscfad.gto.mole.Mole method) (pyscfad.pbc.dft.numint.KNumInt method) (pyscfad.pbc.dft.numint.NumInt method) (pyscfad.pbc.gto.cell.Cell method) eval_ao_kpts() (in module pyscfad.pbc.dft.numint) eval_gto() (in module pyscfad.gto.eval_gto) (in module pyscfad.pbc.gto.eval_gto) (pyscfad.gto.mole.Mole method) (pyscfad.pbc.gto.cell.Cell method) eval_gto_diff_cell() (in module pyscfad.pbc.gto.eval_gto) eval_gto_diff_full() (in module pyscfad.pbc.gto.eval_gto) eval_mat() (in module pyscfad.dft.numint) (pyscfad.pbc.dft.numint.KNumInt method) (pyscfad.pbc.dft.numint.NumInt method) eval_rho() (in module pyscfad.dft.numint) (in module pyscfad.pbc.dft.numint) (pyscfad.dft.numint.NumInt static method) (pyscfad.pbc.dft.numint.KNumInt method) eval_xc() (in module pyscfad.dft.libxc) (pyscfad.dft.numint.NumInt method) ewald() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method)

F

fci_ovlp() (in module pyscfad.fci.fci_slow) FFTDF (class in pyscfad.pbc.df.fft)

from_pyscf() (pyscfad.gto.mole_lite.MoleLite class method) full() (in module pyscfad.ao2mo.incore)

G

gamma_GFN1() (in module pyscfad.xtb.kxtb) (in module pyscfad.xtb.xtb) gamma_point() (in module pyscfad.pbc.lib.kpts_helper) gaussian_int() (in module pyscfad.gto.mole_lite) (in module pyscfad.ml.gto.basis_array) gen_gmres() (in module pyscfad.tools.linear_solver) gen_gmres_with_default_kwargs() (in module pyscfad.tools.linear_solver) gen_tda_hop() (in module pyscfad.tdscf.rhf) gen_tda_operation() (in module pyscfad.tdscf.rhf) gen_uniform_grids() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) gen_vind() (pyscfad.prop.polarizability.rhf.Polarizability method) (pyscfad.tdscf.rhf.CIS method) (pyscfad.tdscf.rhf.TDA method) general() (in module pyscfad.ao2mo) (in module pyscfad.ao2mo.incore) gershgorin_real_bounds() (in module pyscfad.scf.sp2) get_ab() (in module pyscfad.tdscf.rhf) (pyscfad.tdscf.rhf.TDBase method) get_abs_kpts() (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) get_basis_filename() (in module pyscfad.xtb.basis) get_d3() (in module pyscfad.cc.ccsd_t_slow) get_err_vec() (in module pyscfad.scf.diis) get_err_vec_orig() (in module pyscfad.scf.diis) get_err_vec_orth() (in module pyscfad.scf.diis) get_ewald_params() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) get_fermi() (pyscfad.pbc.scf.khf.KSCF method) get_fock() (in module pyscfad.pbc.scf.khf) (in module pyscfad.scf.hf) (in module pyscfad.scf.rohf) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) get_grad() (in module pyscfad.scf.hf_lite) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCFLite method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) get_gth_vlocG_part1() (in module pyscfad.pbc.gto.pseudo.pp_int) get_Gv() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) get_Gv_weights() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) get_hcore() (in module pyscfad.pbc.scf.khf) (pyscfad.pbc.scf.hf.SCF method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.xtb.kxtb.GFN1KXTB method) (pyscfad.xtb.xtb.GFN1XTB method) (pyscfad.xtb.xtb.XTB method) get_homo_lumo_energy() (in module pyscfad.scf.hf_lite) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) get_init_guess() (pyscfad.pbc.scf.hf.SCF method) (pyscfad.pbc.scf.khf.KRHF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.xtb.kxtb.GFN1KXTB method) (pyscfad.xtb.xtb.GFN1XTB method) (pyscfad.xtb.xtb.XTB method) get_j() (in module pyscfad.pbc.df.fft_jk) (pyscfad.pbc.scf.khf.KSCF method) get_j_kpts() (in module pyscfad.pbc.df.fft_jk) get_jk() (in module pyscfad.df.df_jk) (in module pyscfad.pbc.df.fft_jk) (pyscfad.df.df.DF method) (pyscfad.pbc.df.fft.FFTDF method) (pyscfad.pbc.scf.hf.SCF method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method)

get_jk_gen() (in module pyscfad.df.df_jk) get_k() (in module pyscfad.pbc.df.fft_jk) (pyscfad.pbc.scf.khf.KSCF method) get_k_kpts() (in module pyscfad.pbc.df.fft_jk) get_lattice_Ls() (in module pyscfad.pbc.tools.pbc) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) get_naoaux() (pyscfad.df.df.DF method) get_nimgs() (in module pyscfad.pbc.tools.pbc) get_occ() (in module pyscfad.pbc.scf.khf_lite) (in module pyscfad.scf.hf_lite) (in module pyscfad.scf.rohf) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCFLite method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) get_occ_loc() (in module pyscfad.fci.fci_slow) get_occ_smearing() (in module pyscfad.scf.addons) get_ovlp() (in module pyscfad.pbc.scf.hf) (in module pyscfad.pbc.scf.khf) (pyscfad.pbc.scf.hf.SCF method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCFLite method) get_ovvv() (in module pyscfad.cc.ccsd_t_slow) get_pp() (in module pyscfad.pbc.df.fft) (pyscfad.pbc.df.fft.FFTDF method) get_precond() (pyscfad.tdscf.rhf.TDBase method) get_q() (pyscfad.xtb.kxtb.KXTB method) (pyscfad.xtb.xtb.XTB method) get_rho() (pyscfad.pbc.dft.krks.KRKS method) (pyscfad.pbc.dft.rks.RKS method) get_rho_response() (in module pyscfad.gw.rpa) get_roothaan_fock() (in module pyscfad.scf.rohf) get_rpa_ecorr() (in module pyscfad.gw.rpa) get_scaled_atom_coords() (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) get_scaled_kpts() (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) get_SI() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) get_uniform_grids() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) get_v_6d() (in module pyscfad.cc.ccsd_t_slow) get_veff() (in module pyscfad.dft.rks) (in module pyscfad.dft.uks) (in module pyscfad.pbc.dft.krks) (in module pyscfad.pbc.dft.rks) (pyscfad.dft.rks.RKS method) (pyscfad.dft.uks.UKS method) (pyscfad.pbc.dft.krks.KRKS method) (pyscfad.pbc.dft.rks.RKS method) (pyscfad.pbc.scf.hf.SCF method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.scf.hf.RHF method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) (pyscfad.xtb.kxtb.GFN1KXTB method) (pyscfad.xtb.xtb.GFN1XTB method) (pyscfad.xtb.xtb.XTB method) get_w_6d() (in module pyscfad.cc.ccsd_t_slow) getints_jvp() (in module pyscfad.gto.moleintor_lite) GFN1KXTB (class in pyscfad.xtb.kxtb) GFN1MoleParam (class in pyscfad.ml.xtb.param) GFN1MolParam (class in pyscfad.xtb.param) GFN1Param (class in pyscfad.xtb.param) GFN1ParamArray (class in pyscfad.ml.xtb.param) GFN1XTB (class in pyscfad.ml.xtb.xtb_pad) (class in pyscfad.xtb.xtb) GFN1XTBQ (class in pyscfad.ml.xtb.xtb_pad) GMRESDisp (class in pyscfad.tools.linear_solver) gto_norm() (in module pyscfad.gto.mole_lite) (in module pyscfad.ml.gto.basis_array)

H

harmonic_analysis() (in module pyscfad.prop.thermo.vib)

I

init_amps() (pyscfad.cc.ccsd.CCSD method) (pyscfad.mp.dfmp2.MP2 method) (pyscfad.mp.mp2.MP2 method) (pyscfad.mp.mp2.RMP2 method) init_state() (pyscfad.scf.anderson.Anderson method) initialize_grids() (pyscfad.dft.rks.KohnShamDFT method) int3c_cross_jvp() (in module pyscfad.df.incore) inter_distance() (in module pyscfad.gto.mole) intor() (in module pyscfad.gto.moleintor) (pyscfad.gto.mole.Mole method) (pyscfad.gto.mole_lite.MoleLite method) (pyscfad.ml.gto.mole_pad.MolePad method)

intor_cross() (in module pyscfad.gto.moleintor) (in module pyscfad.pbc.gto.cell) ipccsd() (pyscfad.cc.ccsd.CCSD method) is_tracer() (in module pyscfad.util) is_zero() (in module pyscfad.pbc.lib.kpts_helper) iterative_kernel() (in module pyscfad.cc.ccsd_t_slow)

K

ke_cutoff_ewald() (in module pyscfad.xtb.util) kernel() (in module pyscfad.cc.ccsd) (in module pyscfad.cc.ccsd_t) (in module pyscfad.cc.ccsd_t_slow) (in module pyscfad.cc.gccsd_t) (in module pyscfad.fci.fci_slow) (in module pyscfad.geomopt.geometric_solver) (in module pyscfad.gw.rpa) (in module pyscfad.mp.dfmp2) (in module pyscfad.scf.hf) (in module pyscfad.scf.hf_lite) (pyscfad.cc.rccsd.RCCSD method) (pyscfad.gw.rpa.RPA method) (pyscfad.mp.dfmp2.MP2 method) (pyscfad.mp.mp2.MP2 method) (pyscfad.mp.mp2.RMP2 method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.tdscf.rhf.CIS method) (pyscfad.tdscf.rhf.TDA method)

KNumInt (class in pyscfad.pbc.dft.numint) KohnShamDFT (class in pyscfad.dft.rks) (class in pyscfad.pbc.dft.rks) KRHF (class in pyscfad.pbc.scf.khf) KRHF() (in module pyscfad.pbc.scf) KRKS (class in pyscfad.pbc.dft.krks) KRKS() (in module pyscfad.pbc.dft) KSCF (class in pyscfad.pbc.scf.khf) (class in pyscfad.pbc.scf.khf_lite) KSCFLite (in module pyscfad.pbc.scf.khf_lite) KXTB (class in pyscfad.xtb.kxtb)

L

lattice_intor() (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) lattice_vectors() (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) level_shift() (in module pyscfad.scf.hf) load (class in pyscfad.ao2mo.addons) (class in pyscfad.df.addons) load_global_element_pair_params() (in module pyscfad.xtb.util)

load_global_params() (in module pyscfad.xtb.util) load_global_shell_pair_params() (in module pyscfad.xtb.util) load_global_shell_pair_params_gfn1() (in module pyscfad.xtb.util) load_param() (in module pyscfad.xtb.param) load_unique_element_params() (in module pyscfad.xtb.util) load_unique_element_shell_params() (in module pyscfad.xtb.util) Loo() (in module pyscfad.cc.rintermediates) loop() (pyscfad.df.df.DF method) loop_ao2mo() (pyscfad.mp.dfmp2.MP2 method) Lvv() (in module pyscfad.cc.rintermediates)

M

madelung() (in module pyscfad.pbc.tools.pbc) make_ao_mask() (in module pyscfad.ml.gto.basis_array) (pyscfad.ml.gto.basis_array.BasisArray method) make_atm_env() (in module pyscfad.gto.mole_lite) (in module pyscfad.ml.gto.mole_pad) make_auxmol() (in module pyscfad.df.addons) make_bas_env() (in module pyscfad.gto.mole_lite) (in module pyscfad.ml.gto.basis_array) (pyscfad.ml.gto.basis_array.BasisArray method) make_basis_array() (in module pyscfad.ml.gto.basis_array) make_env() (in module pyscfad.gto.mole_lite) (in module pyscfad.ml.gto.mole_pad) make_gfn1_param_array() (in module pyscfad.ml.xtb.param) make_hdiag() (in module pyscfad.fci.fci_slow) make_kpts() (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) make_loc() (in module pyscfad.ml.gto.basis_array) (pyscfad.ml.gto.basis_array.BasisArray method) make_mask() (pyscfad.pbc.dft.gen_grid.UniformGrids method) make_param_array() (in module pyscfad.ml.xtb.param) make_rdm1() (in module pyscfad.mp.mp2) (in module pyscfad.pbc.scf.khf) (in module pyscfad.scf.hf) (in module pyscfad.scf.rohf) (pyscfad.mp.mp2.MP2 method) (pyscfad.mp.mp2.RMP2 method) (pyscfad.pbc.scf.khf.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCF method) (pyscfad.pbc.scf.khf_lite.KSCFLite method) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.scf.rohf.ROHF method) (pyscfad.scf.uhf.UHF method) mask_atom_pairs() (in module pyscfad.xtb.util) mask_valence_shell_gfn1() (in module pyscfad.xtb.util) minimize_residual() (in module pyscfad.scf.anderson) mo_mask() (pyscfad.ml.scf.hf_pad.SCF method) (pyscfad.ml.scf.hf_pad.SCFPad method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) module pyscfad pyscfad.ao2mo pyscfad.ao2mo.addons pyscfad.ao2mo.incore pyscfad.cc pyscfad.cc.ccsd pyscfad.cc.ccsd_rdm pyscfad.cc.ccsd_t pyscfad.cc.ccsd_t_slow pyscfad.cc.dfccsd pyscfad.cc.dfdcsd pyscfad.cc.gccsd_t pyscfad.cc.rccsd pyscfad.cc.rintermediates pyscfad.df pyscfad.df.addons pyscfad.df.df pyscfad.df.df_jk pyscfad.df.incore pyscfad.dft pyscfad.dft.libxc pyscfad.dft.numint pyscfad.dft.rks pyscfad.dft.uks pyscfad.fci pyscfad.fci.fci_slow pyscfad.geomopt pyscfad.geomopt.geometric_solver pyscfad.gto pyscfad.gto.eval_gto pyscfad.gto.mole pyscfad.gto.mole_lite pyscfad.gto.moleintor pyscfad.gto.moleintor_lite pyscfad.gw pyscfad.gw.rpa pyscfad.ml pyscfad.ml.gto pyscfad.ml.gto.basis_array pyscfad.ml.gto.mole_pad pyscfad.ml.scf pyscfad.ml.scf.hf pyscfad.ml.scf.hf_pad pyscfad.ml.xtb pyscfad.ml.xtb.param pyscfad.ml.xtb.xtb_pad pyscfad.mp pyscfad.mp.dfmp2 pyscfad.mp.mp2 pyscfad.pbc pyscfad.pbc.df pyscfad.pbc.df.df_jk pyscfad.pbc.df.fft pyscfad.pbc.df.fft_jk pyscfad.pbc.dft pyscfad.pbc.dft.gen_grid pyscfad.pbc.dft.krks pyscfad.pbc.dft.numint pyscfad.pbc.dft.rks pyscfad.pbc.gto pyscfad.pbc.gto.cell pyscfad.pbc.gto.cell_lite pyscfad.pbc.gto.eval_gto pyscfad.pbc.gto.pseudo pyscfad.pbc.gto.pseudo.pp pyscfad.pbc.gto.pseudo.pp_int pyscfad.pbc.lib pyscfad.pbc.lib.kpts_helper pyscfad.pbc.scf pyscfad.pbc.scf.hf pyscfad.pbc.scf.khf pyscfad.pbc.scf.khf_lite pyscfad.pbc.tools pyscfad.pbc.tools.pbc pyscfad.prop pyscfad.prop.polarizability pyscfad.prop.polarizability.rhf pyscfad.prop.thermo pyscfad.prop.thermo.vib pyscfad.scf pyscfad.scf.addons pyscfad.scf.anderson pyscfad.scf.chkfile pyscfad.scf.cphf pyscfad.scf.diis pyscfad.scf.hf pyscfad.scf.hf_lite pyscfad.scf.rohf pyscfad.scf.sp2 pyscfad.scf.uhf pyscfad.tdscf pyscfad.tdscf.rhf pyscfad.tools pyscfad.tools.linear_solver pyscfad.tools.timer pyscfad.tools.util pyscfad.util pyscfad.xtb pyscfad.xtb.basis pyscfad.xtb.data pyscfad.xtb.data.elements pyscfad.xtb.data.radii pyscfad.xtb.kxtb pyscfad.xtb.param pyscfad.xtb.qbroyden pyscfad.xtb.util pyscfad.xtb.xtb

Mole (class in pyscfad.gto.mole) MoleLite (class in pyscfad.gto.mole_lite) MolePad (class in pyscfad.ml.gto.mole_pad) MoleParam (class in pyscfad.ml.xtb.param) MP2 (class in pyscfad.mp.dfmp2) (class in pyscfad.mp.mp2) mulliken_charge() (in module pyscfad.xtb.kxtb) (in module pyscfad.xtb.xtb)

N

nao_nr() (pyscfad.ml.gto.basis_array.BasisArray method) (pyscfad.ml.gto.mole_pad.MolePad method) nao_nr_range() (in module pyscfad.gto.mole) nimgs_to_lattice_Ls() (in module pyscfad.pbc.tools.pbc) normalize_dm_() (in module pyscfad.pbc.scf.hf) normalize_tot_charge() (in module pyscfad.xtb.qbroyden) nr_nlc_vxc() (in module pyscfad.dft.numint) (pyscfad.dft.numint.NumInt method) nr_rks() (in module pyscfad.dft.numint) (in module pyscfad.pbc.dft.numint) (pyscfad.dft.numint.NumInt method) (pyscfad.pbc.dft.numint.KNumInt method) (pyscfad.pbc.dft.numint.NumInt method)

nr_uks() (in module pyscfad.dft.numint) (pyscfad.dft.numint.NumInt method) nuc_grad_method() (pyscfad.dft.rks.RKS method) (pyscfad.dft.uks.UKS method) NumInt (class in pyscfad.dft.numint) (class in pyscfad.pbc.dft.numint)

O

optimize() (in module pyscfad.geomopt)

optimize_mpi() (in module pyscfad.geomopt)

P

P3() (in module pyscfad.cc.ccsd_t_slow) P6() (in module pyscfad.cc.ccsd_t_slow) ParamArray (class in pyscfad.ml.xtb.param) pbc_eval_ao() (pyscfad.pbc.gto.cell.Cell method) pbc_eval_gto() (pyscfad.pbc.gto.cell.Cell method) pbc_intor() (in module pyscfad.pbc.gto.cell) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) Polarizability (class in pyscfad.prop.polarizability.rhf) polarizability_with_freq() (in module pyscfad.prop.polarizability.rhf) (pyscfad.prop.polarizability.rhf.Polarizability method) precond_by_hdiag() (in module pyscfad.tools.linear_solver) prune_small_rho_grids_() (in module pyscfad.dft.rks) pyscfad module pyscfad.ao2mo module pyscfad.ao2mo.addons module pyscfad.ao2mo.incore module pyscfad.cc module pyscfad.cc.ccsd module pyscfad.cc.ccsd_rdm module pyscfad.cc.ccsd_t module pyscfad.cc.ccsd_t_slow module pyscfad.cc.dfccsd module pyscfad.cc.dfdcsd module pyscfad.cc.gccsd_t module pyscfad.cc.rccsd module pyscfad.cc.rintermediates module pyscfad.df module pyscfad.df.addons module pyscfad.df.df module pyscfad.df.df_jk module pyscfad.df.incore module pyscfad.dft module pyscfad.dft.libxc module pyscfad.dft.numint module pyscfad.dft.rks module pyscfad.dft.uks module pyscfad.fci module pyscfad.fci.fci_slow module pyscfad.geomopt module pyscfad.geomopt.geometric_solver module pyscfad.gto module pyscfad.gto.eval_gto module pyscfad.gto.mole module pyscfad.gto.mole_lite module pyscfad.gto.moleintor module pyscfad.gto.moleintor_lite module pyscfad.gw module pyscfad.gw.rpa module pyscfad.ml module pyscfad.ml.gto module pyscfad.ml.gto.basis_array module pyscfad.ml.gto.mole_pad module pyscfad.ml.scf module pyscfad.ml.scf.hf module pyscfad.ml.scf.hf_pad module pyscfad.ml.xtb module pyscfad.ml.xtb.param module pyscfad.ml.xtb.xtb_pad module pyscfad.mp module pyscfad.mp.dfmp2 module pyscfad.mp.mp2 module pyscfad.pbc module pyscfad.pbc.df module

pyscfad.pbc.df.df_jk module pyscfad.pbc.df.fft module pyscfad.pbc.df.fft_jk module pyscfad.pbc.dft module pyscfad.pbc.dft.gen_grid module pyscfad.pbc.dft.krks module pyscfad.pbc.dft.numint module pyscfad.pbc.dft.rks module pyscfad.pbc.gto module pyscfad.pbc.gto.cell module pyscfad.pbc.gto.cell_lite module pyscfad.pbc.gto.eval_gto module pyscfad.pbc.gto.pseudo module pyscfad.pbc.gto.pseudo.pp module pyscfad.pbc.gto.pseudo.pp_int module pyscfad.pbc.lib module pyscfad.pbc.lib.kpts_helper module pyscfad.pbc.scf module pyscfad.pbc.scf.hf module pyscfad.pbc.scf.khf module pyscfad.pbc.scf.khf_lite module pyscfad.pbc.tools module pyscfad.pbc.tools.pbc module pyscfad.prop module pyscfad.prop.polarizability module pyscfad.prop.polarizability.rhf module pyscfad.prop.thermo module pyscfad.prop.thermo.vib module pyscfad.scf module pyscfad.scf.addons module pyscfad.scf.anderson module pyscfad.scf.chkfile module pyscfad.scf.cphf module pyscfad.scf.diis module pyscfad.scf.hf module pyscfad.scf.hf_lite module pyscfad.scf.rohf module pyscfad.scf.sp2 module pyscfad.scf.uhf module pyscfad.tdscf module pyscfad.tdscf.rhf module pyscfad.tools module pyscfad.tools.linear_solver module pyscfad.tools.timer module pyscfad.tools.util module pyscfad.util module pyscfad.xtb module pyscfad.xtb.basis module pyscfad.xtb.data module pyscfad.xtb.data.elements module pyscfad.xtb.data.radii module pyscfad.xtb.kxtb module pyscfad.xtb.param module pyscfad.xtb.qbroyden module pyscfad.xtb.util module pyscfad.xtb.xtb module PySCFADEngine (class in pyscfad.geomopt.geometric_solver) pytree_node() (in module pyscfad.util)

R

r3_6d() (in module pyscfad.cc.ccsd_t_slow) r_and_inv_r() (in module pyscfad.xtb.util) RCCSD (class in pyscfad.cc.dfccsd) (class in pyscfad.cc.rccsd) RCCSD() (in module pyscfad.cc) rcut_enuc_GFN1() (in module pyscfad.xtb.util) rcut_erfc_over_r() (in module pyscfad.xtb.util) RDCSD (class in pyscfad.cc.dfdcsd) reciprocal_vectors() (pyscfad.pbc.gto.cell.Cell method) (pyscfad.pbc.gto.cell_lite.Cell method) (pyscfad.pbc.gto.cell_lite.CellLite method) reset() (pyscfad.df.df.DF method) (pyscfad.dft.rks.KohnShamDFT method) restore() (in module pyscfad.ao2mo.addons) (in module pyscfad.df.addons)

RHF (class in pyscfad.pbc.scf.hf) (class in pyscfad.scf.hf) RHF() (in module pyscfad.pbc.scf) (in module pyscfad.scf) RKS (class in pyscfad.dft.rks) (class in pyscfad.pbc.dft.rks) RKS() (in module pyscfad.pbc.dft) RMP2 (in module pyscfad.mp.mp2) ROHF (class in pyscfad.scf.rohf) ROHF() (in module pyscfad.scf) rotate_mo1() (in module pyscfad.tools.util) rotate_mo1_ov() (in module pyscfad.tools.util) RPA (class in pyscfad.gw.rpa) run_diis() (in module pyscfad.cc.ccsd_t_slow)

S

SCF (class in pyscfad.ml.scf.hf) (class in pyscfad.ml.scf.hf_pad) (class in pyscfad.pbc.scf.hf) (class in pyscfad.scf.hf) (class in pyscfad.scf.hf_lite) scf() (in module pyscfad.scf.sp2) (in module pyscfad.xtb.qbroyden) (pyscfad.scf.hf.SCF method) (pyscfad.scf.hf_lite.SCF method) (pyscfad.scf.hf_lite.SCFLite method) (pyscfad.xtb.xtb.XTB method) SCF_DIIS (in module pyscfad.scf.diis) SCFDIIS (in module pyscfad.scf.diis) SCFLite (in module pyscfad.scf.hf_lite)

SCFPad (in module pyscfad.ml.scf.hf_pad) set_common_origin() (pyscfad.gto.mole_lite.MoleLite method) set_geom_() (pyscfad.gto.mole.Mole method) set_rinv_origin() (pyscfad.gto.mole_lite.MoleLite method) shell_charges() (pyscfad.xtb.kxtb.KXTB method) (pyscfad.xtb.xtb.XTB method) shift_bas_center() (in module pyscfad.pbc.gto.cell) solve() (in module pyscfad.scf.cphf) solve_fci() (in module pyscfad.fci) solve_nos1() (in module pyscfad.scf.cphf) sp2() (in module pyscfad.scf.sp2) spatial2spin() (in module pyscfad.cc.gccsd_t) spin_square() (pyscfad.scf.uhf.UHF method) sum_shell_charges() (in module pyscfad.xtb.xtb)

T

TDA (class in pyscfad.tdscf.rhf) TDBase (class in pyscfad.tdscf.rhf) Timer (class in pyscfad.tools.timer) timer() (pyscfad.tools.timer.Timer method) to_mol_param() (pyscfad.ml.xtb.param.GFN1ParamArray method) (pyscfad.ml.xtb.param.ParamArray method) (pyscfad.xtb.param.GFN1Param method) to_pyscf() (in module pyscfad.util) (pyscfad.df.df.DF method) (pyscfad.gto.mole.Mole method) (pyscfad.gto.mole_lite.MoleLite method) (pyscfad.pbc.gto.cell.Cell method) (pyscfad.scf.hf.SCF method)

tot_electrons() (in module pyscfad.ml.gto.mole_pad) (pyscfad.ml.gto.mole_pad.MolePad method) tot_valence_electrons() (in module pyscfad.ml.xtb.xtb_pad) (in module pyscfad.xtb.xtb)

U

UHF (class in pyscfad.scf.uhf) UHF() (in module pyscfad.scf) UKS (class in pyscfad.dft.uks) UniformGrids (class in pyscfad.pbc.dft.gen_grid) unique_bas_to_bas_indices() (in module pyscfad.xtb.util) unique_element_to_atom_indices() (in module pyscfad.xtb.util) unique_l_to_bas_indices() (in module pyscfad.xtb.util) update() (pyscfad.scf.anderson.Anderson method) (pyscfad.scf.diis.CDIIS method) (pyscfad.scf.diis.DIIS method) (pyscfad.scf.diis.SCF_DIIS method) (pyscfad.scf.diis.SCFDIIS method)

update_amps() (in module pyscfad.cc.ccsd) (in module pyscfad.cc.ccsd_t_slow) (in module pyscfad.cc.rccsd) (pyscfad.cc.ccsd.CCSD method) (pyscfad.cc.rccsd.RCCSD method) (pyscfad.mp.mp2.MP2 method) (pyscfad.mp.mp2.RMP2 method) update_dm() (in module pyscfad.scf.hf_lite) (in module pyscfad.scf.sp2) update_history() (in module pyscfad.scf.anderson) update_sp2_dm() (in module pyscfad.scf.sp2)

V

vector_to_amplitudes() (in module pyscfad.cc.ccsd) (pyscfad.cc.ccsd.CCSD method)

VXC (class in pyscfad.dft.rks)

W

W1ovov() (in module pyscfad.cc.rintermediates) W1ovvo() (in module pyscfad.cc.rintermediates) W2ovov() (in module pyscfad.cc.rintermediates) W2ovvo() (in module pyscfad.cc.rintermediates) with_common_origin() (pyscfad.gto.mole_lite.MoleLite method) with_rinv_origin() (pyscfad.gto.mole_lite.MoleLite method) Woooo() (in module pyscfad.cc.rintermediates)

Wooov() (in module pyscfad.cc.rintermediates) Wovoo() (in module pyscfad.cc.rintermediates) Wovov() (in module pyscfad.cc.rintermediates) Wovvo() (in module pyscfad.cc.rintermediates) Wvovv() (in module pyscfad.cc.rintermediates) Wvvvo() (in module pyscfad.cc.rintermediates) Wvvvv() (in module pyscfad.cc.rintermediates)

X

XTB (class in pyscfad.ml.xtb.xtb_pad) (class in pyscfad.xtb.xtb)

XTBQ (class in pyscfad.ml.xtb.xtb_pad)