Index

_

__contains__() (prop_sapt.options.PropsaptOptions method) __enter__() (prop_sapt.utils.CalcTimer method) __exit__() (prop_sapt.utils.CalcTimer method) __getitem__() (prop_sapt.options.PropsaptOptions method)

__init__() (prop_sapt.partition.FragmentOperators method) (prop_sapt.utils.CalcTimer method) __iter__() (prop_sapt.options.PropsaptOptions method) __len__() (prop_sapt.options.PropsaptOptions method)

A

A (prop_sapt.fragments.DimerFragments property) add_basis_dirs() (in module prop_sapt.runner) add_cubes() (in module prop_sapt.cubes) ao_overlap (prop_sapt.partition.FragmentOperators property) applied_basis_overrides() (prop_sapt.config.RunConfig method) apply_basis_overrides() (in module prop_sapt.basis_overrides)

artifact_metadata() (in module prop_sapt.artifacts) ArtifactError as_run_config() (in module prop_sapt.runner) atom_index (prop_sapt.partition.QuadratureGrid attribute) atomic_numbers (prop_sapt.fragments.DimerFragments attribute) atoms (prop_sapt.cubes.Cube attribute) (prop_sapt.fragments.Fragment attribute)

B

B (prop_sapt.fragments.DimerFragments property) basis (prop_sapt.config.RunConfig attribute) basis_dirs (prop_sapt.config.RunConfig attribute) basis_overrides (prop_sapt.config.RunConfig attribute)

BasisFetchError BATCHED_COMPONENTS (in module prop_sapt.densities) becke_fragment_weights() (in module prop_sapt.partition) build_dimer() (in module prop_sapt.runner) build_parser() (in module prop_sapt.cli)

C

calc_densities() (in module prop_sapt.densities) calc_density_matrix() (in module prop_sapt.densities) calc_ff_dipole() (in module prop_sapt.finite_field) calc_ff_sapt_dipole() (in module prop_sapt.finite_field) calc_force_at_nuc() (in module prop_sapt.forces) calc_force_nuc_nuc() (in module prop_sapt.forces) calc_induced_dipole() (in module prop_sapt.properties) calc_property() (in module prop_sapt.properties) calc_sapt_energy() (in module prop_sapt.sapt_driver) CalcTimer (class in prop_sapt.utils) calculate_ff_dipole_along_axis() (in module prop_sapt.finite_field) calculate_ff_sapt_dipole_along_axis() (in module prop_sapt.finite_field) calculate_isocontour() (in module prop_sapt.cubes) changed_psi4_options() (in module prop_sapt.utils) charge (prop_sapt.fragments.Fragment attribute) charge() (prop_sapt.partition.FragmentOperators method)

check() (prop_sapt.artifacts.DensitySet method) check_charge_closure() (in module prop_sapt.checks) check_if_valid_option() (in module prop_sapt.options) check_partition_of_unity() (in module prop_sapt.checks) check_same_system() (prop_sapt.fragments.DimerFragments method) check_symmetric() (in module prop_sapt.checks) clear_theta_amplitudes() (prop_sapt.molecule.Dimer method) closure_error() (prop_sapt.partition.FragmentOperators method) comment1 (prop_sapt.cubes.Cube attribute) comment2 (prop_sapt.cubes.Cube attribute) components (prop_sapt.artifacts.DensitySet property) ConfigError CONVENTIONS (in module prop_sapt.artifacts) coordinates (prop_sapt.fragments.DimerFragments attribute) copy() (prop_sapt.cubes.Cube method) cosine_similarity() (in module prop_sapt.cubes) Cube (class in prop_sapt.cubes)

D

DENSITIES_FILENAME (in module prop_sapt.artifacts) DENSITIES_FORMAT (in module prop_sapt.artifacts) DENSITY_COMPONENTS (in module prop_sapt.densities) density_mo_to_ao() (in module prop_sapt.densities) DensitySet (class in prop_sapt.artifacts)

df_basis_sapt (prop_sapt.config.RunConfig attribute) df_basis_scf (prop_sapt.config.RunConfig attribute) Dimer (class in prop_sapt.molecule) DimerFragments (class in prop_sapt.fragments) dipole() (prop_sapt.partition.FragmentOperators method)

E

effective_psi4_options() (prop_sapt.config.RunConfig method) energy_printer() (in module prop_sapt.utils) evaluate_basis_functions() (in module prop_sapt.evaluate) evaluate_density() (in module prop_sapt.evaluate) (prop_sapt.molecule.Dimer method)

evaluate_esp() (in module prop_sapt.evaluate) (prop_sapt.molecule.Dimer method) evaluate_orbital() (in module prop_sapt.evaluate) (prop_sapt.molecule.Dimer method) extra (prop_sapt.fragments.DimerFragments property)

F

fetch_basis_file() (in module prop_sapt.basis_fetch) finite_field_property() (in module prop_sapt.finite_field) finite_field_sapt() (in module prop_sapt.finite_field) first_moment() (prop_sapt.partition.FragmentOperators method) FORMAT_VERSION (in module prop_sapt.artifacts) Fragment (class in prop_sapt.fragments) fragment_of() (prop_sapt.fragments.DimerFragments method) fragment_operators() (prop_sapt.molecule.Dimer method)

FragmentOperators (class in prop_sapt.partition) fragments (prop_sapt.artifacts.DensitySet attribute) (prop_sapt.fragments.DimerFragments attribute) (prop_sapt.partition.FragmentOperators property) from_dict() (prop_sapt.fragments.DimerFragments class method) from_file() (prop_sapt.cubes.Cube class method) from_grid() (prop_sapt.partition.FragmentOperators class method) from_molecule() (prop_sapt.fragments.DimerFragments class method) functional (prop_sapt.config.RunConfig attribute)

G

get_cpscf_ra() (prop_sapt.molecule.Dimer method) get_cpscf_sb() (prop_sapt.molecule.Dimer method) get_options_dict() (prop_sapt.options.PropsaptOptions method) get_propsapt_options() (in module prop_sapt.options) get_psi4_basisset() (prop_sapt.molecule.Dimer method)

get_psi4_molecule() (prop_sapt.molecule.Dimer method) get_psi4_wavefunction() (prop_sapt.molecule.Dimer method) get_theta_amplitudes() (prop_sapt.molecule.Dimer method) grac_A (prop_sapt.config.RunConfig attribute) grac_B (prop_sapt.config.RunConfig attribute)

H

hirshfeld_fragment_weights() (in module prop_sapt.partition)

I

integrate() (prop_sapt.cubes.Cube method)

InvariantWarning

L

label (prop_sapt.fragments.Fragment attribute) load_basis_overrides() (in module prop_sapt.basis_overrides)

load_config() (in module prop_sapt.config) load_densities() (in module prop_sapt.artifacts)

M

main() (in module prop_sapt.cli) make_cube() (in module prop_sapt.cubes) (prop_sapt.molecule.Dimer method) matrices (prop_sapt.artifacts.DensitySet attribute) MATRIX_FORMATS (in module prop_sapt.densities) memory_gb (prop_sapt.config.RunConfig attribute) metadata (prop_sapt.artifacts.DensitySet attribute) method_tag (prop_sapt.config.RunConfig property) module prop_sapt.artifacts prop_sapt.basis_fetch prop_sapt.basis_overrides prop_sapt.checks prop_sapt.cli prop_sapt.config prop_sapt.cubes prop_sapt.densities prop_sapt.evaluate prop_sapt.finite_field prop_sapt.forces prop_sapt.fragments prop_sapt.molecule prop_sapt.options prop_sapt.partition prop_sapt.properties prop_sapt.runner prop_sapt.sapt_driver prop_sapt.utils

molecular_grid() (in module prop_sapt.partition) moved_charge() (prop_sapt.cubes.Cube method) multiplicity (prop_sapt.fragments.Fragment attribute)

N

n_atoms (prop_sapt.cubes.Cube attribute) n_x (prop_sapt.cubes.Cube attribute) n_y (prop_sapt.cubes.Cube attribute)

n_z (prop_sapt.cubes.Cube attribute) natom (prop_sapt.fragments.DimerFragments property) nbf (prop_sapt.partition.FragmentOperators property)

O

origin (prop_sapt.cubes.Cube attribute) output_dir() (prop_sapt.config.RunConfig method)

output_dir_template (prop_sapt.config.RunConfig attribute) overlap() (prop_sapt.partition.FragmentOperators method)

P

package_version() (in module prop_sapt.utils) parse_fragments() (in module prop_sapt.fragments) path (prop_sapt.artifacts.DensitySet attribute) perform_property_contractions() (in module prop_sapt.properties) points (prop_sapt.partition.QuadratureGrid attribute) population() (prop_sapt.partition.FragmentOperators method) prepare_grid() (in module prop_sapt.cubes) prepare_path() (in module prop_sapt.utils) print_sapt_summary() (in module prop_sapt.sapt_driver) prop_sapt.artifacts module prop_sapt.basis_fetch module prop_sapt.basis_overrides module prop_sapt.checks module prop_sapt.cli module prop_sapt.config module prop_sapt.cubes module prop_sapt.densities module

prop_sapt.evaluate module prop_sapt.finite_field module prop_sapt.forces module prop_sapt.fragments module prop_sapt.molecule module prop_sapt.options module prop_sapt.partition module prop_sapt.properties module prop_sapt.runner module prop_sapt.sapt_driver module prop_sapt.utils module propsapt_options (prop_sapt.config.RunConfig attribute) PropsaptOptions (class in prop_sapt.options) psi4_options (prop_sapt.config.RunConfig attribute) psi4_output (prop_sapt.config.RunConfig attribute)

Q

QuadratureGrid (class in prop_sapt.partition)

R

read_cube_file() (in module prop_sapt.cubes) real (prop_sapt.fragments.DimerFragments attribute) reference (prop_sapt.config.RunConfig attribute)

reset_propsapt_options() (in module prop_sapt.options) resolve_config() (in module prop_sapt.config) run() (in module prop_sapt.runner) RunConfig (class in prop_sapt.config)

S

save() (prop_sapt.cubes.Cube method) save_cube() (prop_sapt.molecule.Dimer method) save_cube_file() (in module prop_sapt.cubes) save_densities() (in module prop_sapt.artifacts) set_propsapt_options() (in module prop_sapt.options)

setup_psi4() (in module prop_sapt.runner) source (prop_sapt.config.RunConfig attribute) store_theta_amplitudes() (prop_sapt.molecule.Dimer method) subtract_cubes() (in module prop_sapt.cubes) symbols (prop_sapt.fragments.DimerFragments attribute)

T

tasks (prop_sapt.config.RunConfig attribute) threads (prop_sapt.config.RunConfig attribute) to_dict() (prop_sapt.config.RunConfig method) (prop_sapt.fragments.DimerFragments method)

total() (prop_sapt.artifacts.DensitySet method) trace_memory_peak() (in module prop_sapt.utils) translate_cube() (in module prop_sapt.cubes)

V

volumetric_data (prop_sapt.cubes.Cube attribute)

voxel_volume (prop_sapt.cubes.Cube property)

W

wavefunction() (prop_sapt.artifacts.DensitySet method)

wavefunction_data() (prop_sapt.artifacts.DensitySet method) weights (prop_sapt.partition.QuadratureGrid attribute)

X

x_vector (prop_sapt.cubes.Cube attribute)

Y

y_vector (prop_sapt.cubes.Cube attribute)

Z

z_vector (prop_sapt.cubes.Cube attribute)