Index

_

__casscf() (scine_autocas.interfaces.molcas.input_handler.InputHandler method) __correct_charge() (scine_autocas.autocas_utils.molecule.Molecule method) __correct_spin_multiplicity() (scine_autocas.autocas_utils.molecule.Molecule method) __dict__ (scine_autocas.interfaces.Interface attribute) (scine_autocas.interfaces.molcas.input_handler.InputHandler attribute) __dmrg() (scine_autocas.interfaces.molcas.input_handler.InputHandler method) __doc__ (scine_autocas.Autocas attribute) (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) (scine_autocas.autocas_utils.input_handler.InputHandler attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) (scine_autocas.autocas_utils.molecule.Molecule attribute) (scine_autocas.chemical_elements.Elements attribute) (scine_autocas.interfaces.Interface attribute) (scine_autocas.interfaces.Interface.Settings attribute) (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) (scine_autocas.interfaces.Interface.Settings.Methods attribute) (scine_autocas.interfaces.Interface.Settings.PostCasMethods attribute) (scine_autocas.interfaces.molcas.dumper.Dumper attribute) (scine_autocas.interfaces.molcas.environment.Environment attribute) (scine_autocas.interfaces.molcas.input_handler.InputHandler attribute) (scine_autocas.interfaces.molcas.Molcas attribute) (scine_autocas.interfaces.molcas.Molcas.Settings attribute) (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder attribute) (scine_autocas.interfaces.serenity.Serenity attribute) (scine_autocas.interfaces.serenity.Serenity.Settings attribute) (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) (scine_autocas.plots.threshold_plot.ThresholdPlot attribute) (scine_autocas.SingleReferenceException attribute) __get_labels() (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter method) __init__() (scine_autocas.Autocas method) (scine_autocas.autocas_utils.active_space.ActiveSpace method) (scine_autocas.autocas_utils.diagnostics.Diagnostics method) (scine_autocas.autocas_utils.input_handler.InputHandler method) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces method) (scine_autocas.autocas_utils.molecule.Molecule method) (scine_autocas.chemical_elements.Elements method) (scine_autocas.interfaces.Interface method) (scine_autocas.interfaces.Interface.Settings method) (scine_autocas.interfaces.molcas.dumper.Dumper method) (scine_autocas.interfaces.molcas.environment.Environment method) (scine_autocas.interfaces.molcas.Molcas method) (scine_autocas.interfaces.molcas.Molcas.Settings method) (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils method) (scine_autocas.interfaces.qcmaquis.Qcmaquis method) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets method) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter method) (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder method) (scine_autocas.interfaces.serenity.Serenity method) (scine_autocas.interfaces.serenity.Serenity.Settings method) (scine_autocas.plots.entanglement_plot.EntanglementPlot method) (scine_autocas.plots.threshold_plot.ThresholdPlot method) __initial_orbitals() (scine_autocas.interfaces.molcas.input_handler.InputHandler method) __mat_measurement() (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter method) __mat_merge_transpose() (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter method) __module__ (scine_autocas.Autocas attribute) (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) (scine_autocas.autocas_utils.input_handler.InputHandler attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) (scine_autocas.autocas_utils.molecule.Molecule attribute) (scine_autocas.chemical_elements.Elements attribute) (scine_autocas.interfaces.Interface attribute) (scine_autocas.interfaces.Interface.Settings attribute) (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) (scine_autocas.interfaces.Interface.Settings.Methods attribute) (scine_autocas.interfaces.Interface.Settings.PostCasMethods attribute) (scine_autocas.interfaces.molcas.dumper.Dumper attribute) (scine_autocas.interfaces.molcas.environment.Environment attribute) (scine_autocas.interfaces.molcas.input_handler.InputHandler attribute) (scine_autocas.interfaces.molcas.Molcas attribute) (scine_autocas.interfaces.molcas.Molcas.Settings attribute) (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder attribute) (scine_autocas.interfaces.serenity.Serenity attribute) (scine_autocas.interfaces.serenity.Serenity.Settings attribute) (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) (scine_autocas.plots.threshold_plot.ThresholdPlot attribute) (scine_autocas.SingleReferenceException attribute)

__setup_occupation() (scine_autocas.autocas_utils.molecule.Molecule method) __setup_orbital_and_electrons() (scine_autocas.autocas_utils.molecule.Molecule method) __slots__ (scine_autocas.Autocas attribute) (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) (scine_autocas.autocas_utils.input_handler.InputHandler attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) (scine_autocas.autocas_utils.molecule.Molecule attribute) (scine_autocas.chemical_elements.Elements attribute) (scine_autocas.interfaces.Interface.Settings attribute) (scine_autocas.interfaces.molcas.dumper.Dumper attribute) (scine_autocas.interfaces.molcas.environment.Environment attribute) (scine_autocas.interfaces.molcas.Molcas attribute) (scine_autocas.interfaces.molcas.Molcas.Settings attribute) (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder attribute) (scine_autocas.interfaces.serenity.Serenity attribute) (scine_autocas.interfaces.serenity.Serenity.Settings attribute) (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) (scine_autocas.plots.threshold_plot.ThresholdPlot attribute) __str__() (scine_autocas.interfaces.molcas.environment.Environment method) __weakref__ (scine_autocas.interfaces.Interface attribute) (scine_autocas.interfaces.molcas.input_handler.InputHandler attribute) (scine_autocas.SingleReferenceException attribute) _check_hdf5_converter() (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder method) _convert_type_indices() (scine_autocas.interfaces.molcas.Molcas method) _entanglement_plot() (scine_autocas.plots.entanglement_plot.EntanglementPlot method) _excited_states_mod (scine_autocas.Autocas attribute) _excited_states_orbital_indices (scine_autocas.Autocas attribute) _find_plateaus() (scine_autocas.Autocas method) _get_plateau() (scine_autocas.Autocas method) _make_active_space() (scine_autocas.Autocas method) _make_valence_indices() (scine_autocas.autocas_utils.active_space.ActiveSpace method) _make_valence_occupation() (scine_autocas.autocas_utils.active_space.ActiveSpace method) _partition_space() (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces method) _plot_mutual_information() (scine_autocas.plots.entanglement_plot.EntanglementPlot method) _plot_s1() (scine_autocas.plots.entanglement_plot.EntanglementPlot method) _plot_s1_circles() (scine_autocas.plots.entanglement_plot.EntanglementPlot method) _pretty_return() (scine_autocas.Autocas method) _set_environment() (scine_autocas.interfaces.molcas.environment.Environment method) _sort_orbitals_by_s1() (scine_autocas.Autocas method)

A

active_electrons (scine_autocas.interfaces.molcas.Molcas.Settings attribute) active_orbitals (scine_autocas.interfaces.molcas.Molcas.Settings attribute) ActiveSpace (class in scine_autocas.autocas_utils.active_space) alignment (scine_autocas.interfaces.serenity.Serenity.Settings attribute) alpha_mut_inf (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) alpha_or_beta_string (scine_autocas.interfaces.molcas.Molcas.Settings attribute)

alpha_s1 (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) analyze() (scine_autocas.interfaces.molcas.Molcas method) apply_settings() (scine_autocas.interfaces.Interface.Settings method) atoms (scine_autocas.autocas_utils.molecule.Molecule attribute) Autocas (class in scine_autocas) autocas (scine_autocas.autocas_utils.input_handler.InputHandler attribute) average_entanglement (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute)

B

background_color (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) basis_set (scine_autocas.interfaces.Interface.Settings attribute)

build_fragments() (scine_autocas.interfaces.serenity.Serenity method) build_orbital_map() (scine_autocas.interfaces.serenity.Serenity method)

C

calculate() (scine_autocas.interfaces.Interface method) (scine_autocas.interfaces.molcas.Molcas method) (scine_autocas.interfaces.serenity.Serenity method) cas (scine_autocas.Autocas attribute) CASCI (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) CASPT2 (scine_autocas.interfaces.Interface.Settings.PostCasMethods attribute) caspt2_energies (scine_autocas.interfaces.molcas.Molcas attribute) CASSCF (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) charge (scine_autocas.autocas_utils.molecule.Molecule attribute) (scine_autocas.interfaces.Interface.Settings attribute)

check_calculate_input() (scine_autocas.interfaces.molcas.Molcas method) cholesky (scine_autocas.interfaces.molcas.Molcas.Settings attribute) ci_root_string (scine_autocas.interfaces.molcas.Molcas.Settings attribute) ci_size (scine_autocas.interfaces.molcas.Molcas.Settings attribute) collect_entropies() (scine_autocas.Autocas method) combine_active_spaces() (in module scine_autocas.autocas_utils.cas_combination) copy_orbital_file() (scine_autocas.interfaces.molcas.dumper.Dumper method) core_orbitals (scine_autocas.autocas_utils.molecule.Molecule attribute) create_project_dir() (scine_autocas.interfaces.molcas.dumper.Dumper method) current_dir (scine_autocas.interfaces.molcas.dumper.Dumper attribute)

D

data (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) Datasets (class in scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset) Diagnostics (class in scine_autocas.autocas_utils.diagnostics) diagnostics (scine_autocas.Autocas attribute) dmDownSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) dmrg_bond_dimension (scine_autocas.interfaces.Interface.Settings attribute) dmrg_sweeps (scine_autocas.interfaces.Interface.Settings attribute) DMRGCI (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) DMRGSCF (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) dmUpSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute)

doccDoccSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) doccNdownAsym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) doccNupAsym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) double_d_shell (scine_autocas.autocas_utils.molecule.Molecule attribute) (scine_autocas.chemical_elements.Elements attribute) double_d_shell_elements (scine_autocas.chemical_elements.Elements attribute) dump (scine_autocas.interfaces.molcas.Molcas attribute) Dumper (class in scine_autocas.interfaces.molcas.dumper) dumper (scine_autocas.interfaces.Interface attribute) (scine_autocas.interfaces.molcas.Molcas attribute) (scine_autocas.interfaces.serenity.Serenity attribute)

E

electrons (scine_autocas.autocas_utils.molecule.Molecule attribute) element_list (scine_autocas.chemical_elements.Elements attribute) Elements (class in scine_autocas.chemical_elements) energy (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute)

EntanglementPlot (class in scine_autocas.plots.entanglement_plot) Environment (class in scine_autocas.interfaces.molcas.environment) environment (scine_autocas.interfaces.molcas.environment.Environment attribute) (scine_autocas.interfaces.molcas.Molcas attribute) exclude_orbitals() (scine_autocas.autocas_utils.active_space.ActiveSpace method) excluded (scine_autocas.autocas_utils.active_space.ActiveSpace attribute)

F

fiedler (scine_autocas.interfaces.molcas.Molcas.Settings attribute)

final_calculation_dir (scine_autocas.interfaces.molcas.dumper.Dumper attribute)

G

generate_spaces() (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces method) get() (scine_autocas.chemical_elements.Elements method) get_active_space() (scine_autocas.Autocas method) get_atoms() (scine_autocas.autocas_utils.molecule.Molecule method) get_autocas() (scine_autocas.autocas_utils.input_handler.InputHandler method) get_cas_from_excited_states() (scine_autocas.Autocas method) get_cas_from_large_cas() (scine_autocas.Autocas method) get_cas_from_large_cas_excited_states() (scine_autocas.Autocas method) get_caspt2_from_log() (scine_autocas.interfaces.molcas.Molcas method) get_core_orb_labels() (scine_autocas.chemical_elements.Elements method) get_core_orbitals() (scine_autocas.chemical_elements.Elements method)

get_electrons() (scine_autocas.chemical_elements.Elements method) get_energy() (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils method) get_from_plateau() (scine_autocas.autocas_utils.active_space.ActiveSpace method) get_interface() (scine_autocas.autocas_utils.input_handler.InputHandler method) get_large_active_spaces() (scine_autocas.Autocas method) get_localization_method() (scine_autocas.interfaces.serenity.Serenity method) get_molecule() (scine_autocas.autocas_utils.input_handler.InputHandler method) get_orbital_map() (scine_autocas.interfaces.Interface method) (scine_autocas.interfaces.serenity.Serenity method) get_valence_orb_labels() (scine_autocas.chemical_elements.Elements method) get_valence_orbitals() (scine_autocas.chemical_elements.Elements method)

H

has() (scine_autocas.interfaces.Interface.Settings.Methods class method) hdf5_converter (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute)

hdf5_utils (scine_autocas.interfaces.molcas.Molcas attribute) Hdf5Converter (class in scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils)

I

initial_dmrg_dir (scine_autocas.interfaces.molcas.dumper.Dumper attribute) initial_orbital_dir (scine_autocas.interfaces.molcas.dumper.Dumper attribute) initial_orbitals (scine_autocas.interfaces.molcas.Molcas.Settings attribute) input_file (scine_autocas.autocas_utils.input_handler.InputHandler attribute) input_handler (scine_autocas.interfaces.molcas.Molcas attribute) InputHandler (class in scine_autocas.autocas_utils.input_handler) (class in scine_autocas.interfaces.molcas.input_handler) Interface (class in scine_autocas.interfaces)

interface (scine_autocas.autocas_utils.input_handler.InputHandler attribute) Interface.Settings (class in scine_autocas.interfaces) Interface.Settings.CasMethods (class in scine_autocas.interfaces) Interface.Settings.Methods (class in scine_autocas.interfaces) Interface.Settings.PostCasMethods (class in scine_autocas.interfaces) ipea (scine_autocas.interfaces.molcas.Molcas.Settings attribute) irrep_labels (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) is_single_reference() (scine_autocas.autocas_utils.diagnostics.Diagnostics method)

K

key_value() (scine_autocas.interfaces.Interface.Settings.Methods class method)

L

L (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) label_offset (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) large_cas (scine_autocas.autocas_utils.input_handler.InputHandler attribute) (scine_autocas.interfaces.molcas.dumper.Dumper attribute) large_cas_counter (scine_autocas.interfaces.molcas.dumper.Dumper attribute) large_spaces (scine_autocas.Autocas attribute) LargeSpaces (class in scine_autocas.autocas_utils.large_active_spaces)

load_molcas_orbitals() (scine_autocas.interfaces.serenity.Serenity method) load_or_write_molcas_orbitals() (scine_autocas.interfaces.serenity.Serenity method) localisation_method (scine_autocas.interfaces.molcas.Molcas.Settings attribute) (scine_autocas.interfaces.serenity.Serenity.Settings attribute) localisation_space (scine_autocas.interfaces.molcas.Molcas.Settings attribute) localize_orbitals() (scine_autocas.interfaces.serenity.Serenity method) localize_virtuals (scine_autocas.interfaces.serenity.Serenity.Settings attribute)

M

make_ci_root() (scine_autocas.interfaces.molcas.Molcas method) make_diagnostics() (scine_autocas.interfaces.qcmaquis.Qcmaquis method) make_dmrg_measurements() (scine_autocas.interfaces.molcas.Molcas method) make_environment() (scine_autocas.interfaces.molcas.environment.Environment method) make_initial_active_space() (scine_autocas.Autocas method) make_mutual_information() (scine_autocas.interfaces.qcmaquis.Qcmaquis method) make_one_ordm() (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder method) make_s1() (scine_autocas.interfaces.qcmaquis.Qcmaquis method) make_s2() (scine_autocas.interfaces.qcmaquis.Qcmaquis method) make_two_ordm() (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder method) make_valence_cas() (scine_autocas.autocas_utils.active_space.ActiveSpace method) max_orbitals (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) method (scine_autocas.interfaces.Interface.Settings attribute) mo_energies (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) modify_hdf5() (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils method) module scine_autocas scine_autocas.autocas_utils scine_autocas.autocas_utils.active_space scine_autocas.autocas_utils.cas_combination scine_autocas.autocas_utils.diagnostics scine_autocas.autocas_utils.input_handler scine_autocas.autocas_utils.large_active_spaces scine_autocas.autocas_utils.molecule scine_autocas.interfaces scine_autocas.interfaces.molcas scine_autocas.interfaces.molcas.dumper scine_autocas.interfaces.molcas.environment scine_autocas.interfaces.molcas.input_handler scine_autocas.interfaces.molcas.molcas_hdf5_utils scine_autocas.interfaces.qcmaquis scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder scine_autocas.interfaces.serenity scine_autocas.plots scine_autocas.plots.entanglement_plot scine_autocas.plots.threshold_plot

module (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) Molcas (class in scine_autocas.interfaces.molcas) Molcas.Settings (class in scine_autocas.interfaces.molcas) molcas_binary (scine_autocas.interfaces.molcas.environment.Environment attribute) molcas_flags (scine_autocas.interfaces.molcas.environment.Environment attribute) molcas_memory (scine_autocas.interfaces.molcas.environment.Environment attribute) molcas_nprocs (scine_autocas.interfaces.molcas.environment.Environment attribute) molcas_orbital_files (scine_autocas.interfaces.serenity.Serenity.Settings attribute) molcas_scratch_dir (scine_autocas.interfaces.molcas.environment.Environment attribute) MolcasHdf5Utils (class in scine_autocas.interfaces.molcas.molcas_hdf5_utils) Molecule (class in scine_autocas.autocas_utils.molecule) molecule (scine_autocas.Autocas attribute) (scine_autocas.autocas_utils.input_handler.InputHandler attribute) mutual_information (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) mutual_information_color1 (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) mutual_information_color2 (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) mutual_information_color3 (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) mutual_information_list (scine_autocas.interfaces.molcas.Molcas attribute) mutual_information_listcaspt2_energies (scine_autocas.interfaces.molcas.Molcas attribute)

N

n_basis_functions (scine_autocas.autocas_utils.molecule.Molecule attribute) n_electrons (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) n_excited_states (scine_autocas.interfaces.Interface.Settings attribute) n_inactive_orbitals (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) n_orbitals (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) natoms (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) nbas (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute)

ndown (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) ndownDoccAsym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) ndownNdownSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) ndownNupSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) NEVPT2 (scine_autocas.interfaces.Interface.Settings.PostCasMethods attribute) nup (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) nupDoccAsym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) nupdown (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) nupNdownSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) nupNupSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute)

O

occ_num_vector (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) occupation (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) (scine_autocas.autocas_utils.molecule.Molecule attribute) occupations (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) one_ordm (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder attribute) only_hf (scine_autocas.interfaces.molcas.Molcas.Settings attribute) optimized_mapping (scine_autocas.interfaces.serenity.Serenity.Settings attribute)

orbital_file (scine_autocas.interfaces.molcas.dumper.Dumper attribute) (scine_autocas.interfaces.molcas.Molcas attribute) orbital_indices (scine_autocas.autocas_utils.active_space.ActiveSpace attribute) (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) orbital_localisation (scine_autocas.interfaces.molcas.Molcas.Settings attribute) orbital_order (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) orbital_rdm_builder (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) orbital_type (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) OrbitalRDMBuilder (class in scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder)

P

partitioning_thresholds (scine_autocas.interfaces.serenity.Serenity.Settings attribute) plateau_elements (scine_autocas.plots.threshold_plot.ThresholdPlot attribute) plateau_values (scine_autocas.Autocas attribute) plot() (scine_autocas.plots.entanglement_plot.EntanglementPlot method) (scine_autocas.plots.threshold_plot.ThresholdPlot method) plot_in_plot() (scine_autocas.plots.entanglement_plot.EntanglementPlot method)

point_group (scine_autocas.interfaces.molcas.Molcas.Settings attribute) post_cas_method (scine_autocas.interfaces.Interface.Settings attribute) print_settings() (scine_autocas.autocas_utils.input_handler.InputHandler method) project_dir (scine_autocas.interfaces.molcas.dumper.Dumper attribute) project_name (scine_autocas.interfaces.molcas.dumper.Dumper attribute) (scine_autocas.interfaces.molcas.environment.Environment attribute) (scine_autocas.interfaces.molcas.Molcas attribute)

Q

qc_maquis (scine_autocas.interfaces.molcas.Molcas attribute)

Qcmaquis (class in scine_autocas.interfaces.qcmaquis)

R

read_and_write_to_molcas (scine_autocas.interfaces.serenity.Serenity.Settings attribute) read_hdf5() (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils method) (scine_autocas.interfaces.qcmaquis.Qcmaquis method) (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter method) read_input() (scine_autocas.autocas_utils.input_handler.InputHandler method) reorder_indices_from_symmetry() (scine_autocas.interfaces.molcas.Molcas method) reorder_measurements_for_symmetry() (scine_autocas.interfaces.molcas.Molcas method)

resource_estimate() (scine_autocas.interfaces.Interface method) (scine_autocas.interfaces.molcas.Molcas method) result_file (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) roots (scine_autocas.interfaces.molcas.Molcas.Settings attribute) run_initial_orbitals() (scine_autocas.interfaces.molcas.Molcas method) run_molcas() (scine_autocas.interfaces.molcas.Molcas method) run_scf() (scine_autocas.interfaces.serenity.Serenity static method)

S

s1_color (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) s1_entropy (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) s1_list (scine_autocas.interfaces.molcas.Molcas attribute) s1_position (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) s1_scaled (scine_autocas.plots.entanglement_plot.EntanglementPlot attribute) s2_entropy (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) (scine_autocas.interfaces.qcmaquis.Qcmaquis attribute) s2_list (scine_autocas.interfaces.molcas.Molcas attribute) scine_autocas module scine_autocas.autocas_utils module scine_autocas.autocas_utils.active_space module scine_autocas.autocas_utils.cas_combination module scine_autocas.autocas_utils.diagnostics module scine_autocas.autocas_utils.input_handler module scine_autocas.autocas_utils.large_active_spaces module scine_autocas.autocas_utils.molecule module scine_autocas.interfaces module scine_autocas.interfaces.molcas module scine_autocas.interfaces.molcas.dumper module scine_autocas.interfaces.molcas.environment module scine_autocas.interfaces.molcas.input_handler module scine_autocas.interfaces.molcas.molcas_hdf5_utils module scine_autocas.interfaces.qcmaquis module scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset module

scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils module scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder module scine_autocas.interfaces.serenity module scine_autocas.plots module scine_autocas.plots.entanglement_plot module scine_autocas.plots.threshold_plot module score_end (scine_autocas.interfaces.serenity.Serenity.Settings attribute) score_start (scine_autocas.interfaces.serenity.Serenity.Settings attribute) seed (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces attribute) separate_space() (scine_autocas.autocas_utils.large_active_spaces.LargeSpaces method) Serenity (class in scine_autocas.interfaces.serenity) Serenity.Settings (class in scine_autocas.interfaces.serenity) set_cas_variables() (scine_autocas.interfaces.molcas.Molcas method) set_number_of_platueau_elements() (scine_autocas.plots.threshold_plot.ThresholdPlot method) settings (scine_autocas.interfaces.Interface attribute) (scine_autocas.interfaces.molcas.Molcas attribute) (scine_autocas.interfaces.serenity.Serenity attribute) settings_dir (scine_autocas.autocas_utils.input_handler.InputHandler attribute) setup_sub_dir() (scine_autocas.interfaces.molcas.dumper.Dumper method) single_reference_threshold (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) SingleReferenceException skip_localization (scine_autocas.interfaces.serenity.Serenity.Settings attribute) skip_scf (scine_autocas.interfaces.molcas.Molcas.Settings attribute) spin_multiplicity (scine_autocas.autocas_utils.molecule.Molecule attribute) (scine_autocas.interfaces.Interface.Settings attribute) spinflipSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) spinorCdagCSymMat (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) spinorDoccDoccSymMat (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) SRDFTLRDMRGCI (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) SRDFTLRDMRGSCF (scine_autocas.interfaces.Interface.Settings.CasMethods attribute) symmetries (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute) symmetry (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_utils.Hdf5Converter attribute) system_names (scine_autocas.interfaces.serenity.Serenity.Settings attribute) systems (scine_autocas.interfaces.serenity.Serenity attribute)

T

threshold_step (scine_autocas.Autocas attribute) ThresholdPlot (class in scine_autocas.plots.threshold_plot) transDownUp1Asym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) transDownUp2Asym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) transferDownWhileUpSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) transferPairSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute)

transferUpWhileDownSym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) transform_orbital_groups() (in module scine_autocas.autocas_utils.cas_combination) transUpDown1Asym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) transUpDown2Asym (scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets attribute) two_ordm (scine_autocas.interfaces.qcmaquis.qcmaquis_orbital_rdm_builder.OrbitalRDMBuilder attribute) type_indices (scine_autocas.interfaces.molcas.molcas_hdf5_utils.MolcasHdf5Utils attribute)

U

uhf (scine_autocas.interfaces.molcas.Molcas.Settings attribute) (scine_autocas.interfaces.serenity.Serenity.Settings attribute)

update() (scine_autocas.autocas_utils.active_space.ActiveSpace method) (scine_autocas.autocas_utils.molecule.Molecule method) use_pi_bias (scine_autocas.interfaces.serenity.Serenity.Settings attribute)

V

valence_orbitals (scine_autocas.autocas_utils.molecule.Molecule attribute)

W

weak_correlation_threshold (scine_autocas.autocas_utils.diagnostics.Diagnostics attribute) weights (scine_autocas.interfaces.molcas.Molcas.Settings attribute) work_dir (scine_autocas.interfaces.Interface.Settings attribute)

write_input() (scine_autocas.interfaces.molcas.input_handler.InputHandler method) write_molcas_orbitals() (scine_autocas.interfaces.serenity.Serenity method) write_orbital_map_file (scine_autocas.interfaces.serenity.Serenity.Settings attribute)

X

xyz_file (scine_autocas.interfaces.Interface.Settings attribute)

xyz_files (scine_autocas.interfaces.serenity.Serenity.Settings attribute)

Z

zs1() (scine_autocas.autocas_utils.diagnostics.Diagnostics method)