Index

A

add_operator() (pymolresponse.cphf.CPHF method) (pymolresponse.solvers.Solver method) ANTISYMMETRIC (pymolresponse.integrals.IntegralSymmetry attribute)

AO2MO (class in pymolresponse.ao2mo) AO2MOpyscf (class in pymolresponse.interfaces.pyscf.ao2mo) AO2MOTransformationType (class in pymolresponse.core)

C

calc_center_of_electronic_charge_pyscf() (in module pymolresponse.interfaces.pyscf.helpers) calc_center_of_mass() (in module pymolresponse.helpers) calc_center_of_mass_pyscf() (in module pymolresponse.interfaces.pyscf.helpers) calc_center_of_nuclear_charge() (in module pymolresponse.helpers) calculate_ao_integrals() (pymolresponse.operators.Operator method) calculate_dipole_pyscf() (in module pymolresponse.interfaces.pyscf.helpers) calculate_disk_rhf() (in module pymolresponse.tests.test_calculators) calculate_disk_uhf() (in module pymolresponse.tests.test_calculators) calculate_origin_pyscf() (in module pymolresponse.interfaces.pyscf.helpers) calculate_rhf() (in module pymolresponse.tests.test_calculators)

calculate_uhf() (in module pymolresponse.tests.test_calculators) clean_dalton_label() (in module pymolresponse.interfaces.dalton.utils) comp (pymolresponse.integrals.IntegralLabel attribute) compute_from_density() (pymolresponse.integrals.JK method) (pymolresponse.interfaces.psi4.integrals.JKPsi4 method) (pymolresponse.interfaces.pyscf.integrals.JKPyscf method) compute_from_mocoeffs() (pymolresponse.integrals.JK method) (pymolresponse.interfaces.psi4.integrals.JKPsi4 method) (pymolresponse.interfaces.pyscf.integrals.JKPyscf method) compute_jk() (in module pymolresponse.interfaces.psi4.integrals) CPHF (class in pymolresponse.cphf)

D

DALTON (pymolresponse.core.Program attribute) dalton_label_to_operator() (in module pymolresponse.interfaces.dalton.utils)

diagonalize_explicit_hessian() (pymolresponse.solvers.ExactDiagonalizationSolver method) (pymolresponse.solvers.ExactDiagonalizationSolverTDA method) Driver (class in pymolresponse.cphf)

E

ECD (class in pymolresponse.properties.ecd) EigSolver (class in pymolresponse.solvers) EigSolverTDA (class in pymolresponse.solvers) electronic_dipole_contribution_pyscf() (in module pymolresponse.interfaces.pyscf.helpers) ElectronicGTensor (class in pymolresponse.properties.magnetic)

ExactDiagonalizationSolver (class in pymolresponse.solvers) ExactDiagonalizationSolverTDA (class in pymolresponse.solvers) ExactInv (class in pymolresponse.solvers) ExactInvCholesky (class in pymolresponse.solvers) ExactLineqSolver (class in pymolresponse.solvers)

F

fix_mocoeffs_shape() (in module pymolresponse.utils) fix_moenergies_shape() (in module pymolresponse.utils) flip_triangle_sign() (in module pymolresponse.utils) form_explicit_hessian() (pymolresponse.solvers.ExactDiagonalizationSolver method) (pymolresponse.solvers.ExactDiagonalizationSolverTDA method) (pymolresponse.solvers.ExactLineqSolver method) form_first_hyperpolarizability_averages() (in module pymolresponse.utils) form_indices_orbwin() (in module pymolresponse.utils) form_indices_zero() (in module pymolresponse.utils) form_operators() (pymolresponse.molecular_property.MolecularProperty method) (pymolresponse.molecular_property.ResponseProperty method) (pymolresponse.molecular_property.TransitionProperty method) (pymolresponse.properties.ecd.ECD method) (pymolresponse.properties.electric.Polarizability method) (pymolresponse.properties.magnetic.ElectronicGTensor method) (pymolresponse.properties.magnetic.Magnetizability method) (pymolresponse.properties.optrot.ORD method) form_ranges_from_occupations() (pymolresponse.solvers.Solver method) form_response_vectors() (pymolresponse.solvers.ExactLineqSolver method) form_results() (in module pymolresponse.utils) (pymolresponse.cphf.CPHF method) (pymolresponse.molecular_property.MolecularProperty method) (pymolresponse.molecular_property.ResponseProperty method) (pymolresponse.molecular_property.TransitionProperty method) (pymolresponse.properties.ecd.ECD method) (pymolresponse.properties.electric.Polarizability method) (pymolresponse.properties.magnetic.ElectronicGTensor method) (pymolresponse.properties.magnetic.Magnetizability method) (pymolresponse.properties.optrot.ORD method) (pymolresponse.td.TDA method) (pymolresponse.td.TDHF method)

form_rhs() (pymolresponse.operators.Operator method) form_rhs_geometric() (pymolresponse.operators.Operator method) form_rpa_a_matrix_mo_singlet_full() (in module pymolresponse.explicit_equations_full) form_rpa_a_matrix_mo_singlet_os_full() (in module pymolresponse.explicit_equations_full) form_rpa_a_matrix_mo_singlet_os_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_a_matrix_mo_singlet_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_a_matrix_mo_singlet_ss_full() (in module pymolresponse.explicit_equations_full) form_rpa_a_matrix_mo_singlet_ss_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_a_matrix_mo_triplet_full() (in module pymolresponse.explicit_equations_full) form_rpa_a_matrix_mo_triplet_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_b_matrix_mo_singlet_full() (in module pymolresponse.explicit_equations_full) form_rpa_b_matrix_mo_singlet_os_full() (in module pymolresponse.explicit_equations_full) form_rpa_b_matrix_mo_singlet_os_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_b_matrix_mo_singlet_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_b_matrix_mo_singlet_ss_full() (in module pymolresponse.explicit_equations_full) form_rpa_b_matrix_mo_singlet_ss_partial() (in module pymolresponse.explicit_equations_partial) form_rpa_b_matrix_mo_triplet_full() (in module pymolresponse.explicit_equations_full) form_rpa_b_matrix_mo_triplet_partial() (in module pymolresponse.explicit_equations_partial) form_tei_mo() (pymolresponse.solvers.Solver method) form_uncoupled_results() (pymolresponse.cphf.CPHF method) form_vec_energy_differences() (in module pymolresponse.utils) full (pymolresponse.core.AO2MOTransformationType attribute)

G

get_isotopic_masses() (in module pymolresponse.helpers) get_most_abundant_isotope() (in module pymolresponse.helpers)

get_reference_value_from_file() (in module pymolresponse.utils) get_uhf_values() (in module pymolresponse.helpers)

H

Hamiltonian (class in pymolresponse.core)

hydrogen_atom_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules)

I

IntegralLabel (class in pymolresponse.integrals) Integrals (class in pymolresponse.integrals) integrals() (pymolresponse.integrals.Integrals method) IntegralsPsi4 (class in pymolresponse.interfaces.psi4.integrals) IntegralsPyscf (class in pymolresponse.interfaces.pyscf.integrals)

IntegralSymmetry (class in pymolresponse.integrals) invert_explicit_hessian() (pymolresponse.solvers.ExactInv method) (pymolresponse.solvers.ExactInvCholesky method) (pymolresponse.solvers.ExactLineqSolver method) IterativeLinEqSolver (class in pymolresponse.solvers)

J

JK (class in pymolresponse.integrals)

JKPsi4 (class in pymolresponse.interfaces.psi4.integrals) JKPyscf (class in pymolresponse.interfaces.pyscf.integrals)

L

label (pymolresponse.integrals.IntegralLabel attribute)

LineqSolver (class in pymolresponse.solvers)

M

Magnetizability (class in pymolresponse.properties.magnetic) mat_uhf_to_packed_rohf() (in module pymolresponse.helpers) matsym() (in module pymolresponse.utils) mocoeffs_from_psi4wfn() (in module pymolresponse.interfaces.psi4.utils) module pymolresponse pymolresponse.ao2mo pymolresponse.constants pymolresponse.core pymolresponse.cphf pymolresponse.data pymolresponse.explicit_equations_full pymolresponse.explicit_equations_partial pymolresponse.helpers pymolresponse.integrals pymolresponse.interfaces.dalton pymolresponse.interfaces.dalton.utils pymolresponse.interfaces.psi4 pymolresponse.interfaces.psi4.integrals pymolresponse.interfaces.psi4.molecules pymolresponse.interfaces.psi4.utils pymolresponse.interfaces.pyscf pymolresponse.interfaces.pyscf.ao2mo pymolresponse.interfaces.pyscf.helpers pymolresponse.interfaces.pyscf.integrals pymolresponse.interfaces.pyscf.molecules pymolresponse.interfaces.pyscf.utils pymolresponse.molecular_property pymolresponse.operators pymolresponse.properties pymolresponse.properties.ecd pymolresponse.properties.electric pymolresponse.properties.magnetic pymolresponse.properties.optrot pymolresponse.solvers pymolresponse.td pymolresponse.tests pymolresponse.tests.test_ao2mo pymolresponse.tests.test_calculators pymolresponse.tests.test_final_result pymolresponse.tests.test_hydrogen pymolresponse.tests.test_molecular_property pymolresponse.tests.test_operators pymolresponse.tests.test_rhf pymolresponse.tests.test_runners pymolresponse.tests.test_solvers pymolresponse.tests.test_td pymolresponse.tests.test_uhf pymolresponse.tests.test_uhf_partial_mo_trafo pymolresponse.tests.test_uncoupled pymolresponse.tests.test_utils pymolresponse.utils

moenergies_from_psi4wfn() (in module pymolresponse.interfaces.psi4.utils) mol_atom() (in module pymolresponse.tests.test_uncoupled) MolecularProperty (class in pymolresponse.molecular_property) molecule_0w4a_dication_321g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_bc2h4_cation_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_bc2h4_neutral_radical_sto3g() (in module pymolresponse.interfaces.pyscf.molecules) molecule_bh_cation_def2_svp() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_glycine_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_lih_cation_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_physicists_water_augccpvdz() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_physicists_water_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_trithiolane_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_water_sto3g() (in module pymolresponse.interfaces.psi4.molecules) (in module pymolresponse.interfaces.pyscf.molecules) molecule_water_sto3g_angstrom() (in module pymolresponse.interfaces.pyscf.molecules)

N

norm_xy() (pymolresponse.solvers.EigSolver static method)

np_load() (in module pymolresponse.utils) nuclear_dipole_contribution() (in module pymolresponse.helpers)

O

occupations_from_psi4wfn() (in module pymolresponse.interfaces.psi4.utils) occupations_from_pyscf_mol() (in module pymolresponse.interfaces.pyscf.utils)

occupations_from_sirifc() (in module pymolresponse.utils) Operator (class in pymolresponse.operators) ORD (class in pymolresponse.properties.optrot)

P

parse_aoproper() (in module pymolresponse.integrals) parse_int_file_2() (in module pymolresponse.utils) partial (pymolresponse.core.AO2MOTransformationType attribute) perform_rhf_full() (pymolresponse.ao2mo.AO2MO method) (pymolresponse.interfaces.pyscf.ao2mo.AO2MOpyscf method) perform_rhf_partial() (pymolresponse.ao2mo.AO2MO method) (pymolresponse.interfaces.pyscf.ao2mo.AO2MOpyscf method) perform_uhf_full() (pymolresponse.ao2mo.AO2MO method) (pymolresponse.interfaces.pyscf.ao2mo.AO2MOpyscf method) perform_uhf_partial() (pymolresponse.ao2mo.AO2MO method) (pymolresponse.interfaces.pyscf.ao2mo.AO2MOpyscf method) Polarizability (class in pymolresponse.properties.electric) print_results() (pymolresponse.td.TDHF method) print_results_nwchem() (pymolresponse.properties.ecd.ECD method) (pymolresponse.td.TDHF method) print_results_orca() (pymolresponse.properties.ecd.ECD method) (pymolresponse.td.TDHF method) print_results_qchem() (pymolresponse.properties.ecd.ECD method) Program (class in pymolresponse.core) Psi4 (pymolresponse.core.Program attribute) pymolresponse module pymolresponse.ao2mo module pymolresponse.constants module pymolresponse.core module pymolresponse.cphf module pymolresponse.data module pymolresponse.explicit_equations_full module pymolresponse.explicit_equations_partial module pymolresponse.helpers module pymolresponse.integrals module pymolresponse.interfaces.dalton module pymolresponse.interfaces.dalton.utils module pymolresponse.interfaces.psi4 module pymolresponse.interfaces.psi4.integrals module pymolresponse.interfaces.psi4.molecules module pymolresponse.interfaces.psi4.utils module pymolresponse.interfaces.pyscf module pymolresponse.interfaces.pyscf.ao2mo module pymolresponse.interfaces.pyscf.helpers module

pymolresponse.interfaces.pyscf.integrals module pymolresponse.interfaces.pyscf.molecules module pymolresponse.interfaces.pyscf.utils module pymolresponse.molecular_property module pymolresponse.operators module pymolresponse.properties module pymolresponse.properties.ecd module pymolresponse.properties.electric module pymolresponse.properties.magnetic module pymolresponse.properties.optrot module pymolresponse.solvers module pymolresponse.td module pymolresponse.tests module pymolresponse.tests.test_ao2mo module pymolresponse.tests.test_calculators module pymolresponse.tests.test_final_result module pymolresponse.tests.test_hydrogen module pymolresponse.tests.test_molecular_property module pymolresponse.tests.test_operators module pymolresponse.tests.test_rhf module pymolresponse.tests.test_runners module pymolresponse.tests.test_solvers module pymolresponse.tests.test_td module pymolresponse.tests.test_uhf module pymolresponse.tests.test_uhf_partial_mo_trafo module pymolresponse.tests.test_uncoupled module pymolresponse.tests.test_utils module pymolresponse.utils module PySCF (pymolresponse.core.Program attribute)

R

read_binary() (in module pymolresponse.integrals) read_dalton_propfile() (in module pymolresponse.utils) read_file_1() (in module pymolresponse.utils) read_file_2() (in module pymolresponse.utils) read_file_3() (in module pymolresponse.utils) read_file_4() (in module pymolresponse.utils) read_file_occupations() (in module pymolresponse.utils) repack_matrix_to_vector() (in module pymolresponse.utils) repack_vector_to_matrix() (in module pymolresponse.utils) ResponseProperty (class in pymolresponse.molecular_property) RPA (pymolresponse.core.Hamiltonian attribute)

run() (pymolresponse.cphf.CPHF method) (pymolresponse.cphf.Driver method) (pymolresponse.molecular_property.MolecularProperty method) (pymolresponse.solvers.ExactDiagonalizationSolver method) (pymolresponse.solvers.ExactLineqSolver method) (pymolresponse.solvers.IterativeLinEqSolver method) (pymolresponse.solvers.Solver method) (pymolresponse.td.TDHF method) run_as_many_tests_as_possible_rhf_disk() (in module pymolresponse.tests.test_runners) run_as_many_tests_as_possible_uhf_disk() (in module pymolresponse.tests.test_runners) run_dalton_label_to_operator() (in module pymolresponse.tests.test_runners)

S

screen() (in module pymolresponse.utils) set_frequencies() (pymolresponse.cphf.CPHF method) (pymolresponse.solvers.Solver method) singlet (pymolresponse.core.Spin attribute) Solver (class in pymolresponse.solvers)

Spin (class in pymolresponse.core) split() (pymolresponse.utils.Splitter method) Splitter (class in pymolresponse.utils) SplitterTest (class in pymolresponse.tests.test_utils) SYMMETRIC (pymolresponse.integrals.IntegralSymmetry attribute) symmetry (pymolresponse.integrals.IntegralLabel attribute)

T

TDA (class in pymolresponse.td) (pymolresponse.core.Hamiltonian attribute) TDHF (class in pymolresponse.td) tensor_printer() (in module pymolresponse.utils) test_ao2mo_hand_against_pyscf_rhf_full() (in module pymolresponse.tests.test_ao2mo) test_ao2mo_hand_against_pyscf_rhf_partial() (in module pymolresponse.tests.test_ao2mo) test_as_many_as_possible_rhf_disk() (in module pymolresponse.tests.test_final_result) test_as_many_as_possible_uhf_disk() (in module pymolresponse.tests.test_final_result) test_dalton_label_to_operator() (in module pymolresponse.tests.test_operators) test_default() (pymolresponse.tests.test_utils.SplitterTest method) test_explicit_rhf_outside_solver_off_diagonal_blocks() (in module pymolresponse.tests.test_rhf) test_explicit_uhf() (in module pymolresponse.tests.test_uhf) (in module pymolresponse.tests.test_uhf_partial_mo_trafo) test_explicit_uhf_from_rhf_outside_solver() (in module pymolresponse.tests.test_uhf) test_explicit_uhf_outside_solver() (in module pymolresponse.tests.test_uhf) (in module pymolresponse.tests.test_uhf_partial_mo_trafo)

test_final_result_rhf_h2o_sto3g_rpa_singlet() (in module pymolresponse.tests.test_final_result) test_final_result_rhf_h2o_sto3g_rpa_singlet_iter() (in module pymolresponse.tests.test_solvers) test_final_result_rhf_h2o_sto3g_rpa_triplet() (in module pymolresponse.tests.test_final_result) test_final_result_rhf_h2o_sto3g_tda_singlet() (in module pymolresponse.tests.test_final_result) test_final_result_rhf_h2o_sto3g_tda_triplet() (in module pymolresponse.tests.test_final_result) test_HF_both_singlet_HF_STO3G() (in module pymolresponse.tests.test_td) test_inversion() (in module pymolresponse.tests.test_solvers) test_molecular_property() (in module pymolresponse.tests.test_molecular_property) test_no_truncation() (pymolresponse.tests.test_utils.SplitterTest method) test_response_property() (in module pymolresponse.tests.test_molecular_property) test_transition_property() (in module pymolresponse.tests.test_molecular_property) test_uncoupled_rhf() (in module pymolresponse.tests.test_uncoupled) test_uncoupled_uhf() (in module pymolresponse.tests.test_uncoupled) transform() (pymolresponse.ao2mo.AO2MO static method) TransitionProperty (class in pymolresponse.molecular_property) triplet (pymolresponse.core.Spin attribute)