Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | R | S | T | U | V | W A all_pairs (interaction_eda_step.manybody.ManyBody property) analyze() (in module interaction_eda_step.manybody) assess() (in module interaction_eda_step.installer) atomic_numbers() (in module interaction_eda_step.sizing) atoms (interaction_eda_step.fragments.Fragment attribute) B Backend (class in interaction_eda_step.backends.base) backend_settings() (interaction_eda_step.interaction_eda.InteractionEda method) BACKENDS (in module interaction_eda_step.backends) BUILDS (in module interaction_eda_step.installer) C Calculation (class in interaction_eda_step.backends.base) charge (interaction_eda_step.fragments.Fragment attribute) check() (interaction_eda_step.installer.Installer method) (interaction_eda_step.terms.Scheme method) check_ini() (interaction_eda_step.interaction_eda.InteractionEda method) choose_build() (in module interaction_eda_step.installer) citations() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) cluster (interaction_eda_step.manybody.ManyBody attribute) command() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) common (interaction_eda_step.terms.Scheme attribute) configure() (interaction_eda_step.backends.base.Backend method) coordinates (interaction_eda_step.fragments.Fragment attribute) create_dialog() (interaction_eda_step.tk_interaction_eda.TkInteractionEda method) create_node() (interaction_eda_step.interaction_eda_step.InteractionEdaStep method) create_tk_node() (interaction_eda_step.interaction_eda_step.InteractionEdaStep method) D data (interaction_eda_step.backends.base.Result attribute) DEFAULT_AUX (in module interaction_eda_step.sizing) defaults (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) description() (interaction_eda_step.interaction_eda_step.InteractionEdaStep method) description_text() (interaction_eda_step.interaction_eda.InteractionEda method) device (interaction_eda_step.backends.base.Backend attribute) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) df_bytes() (in module interaction_eda_step.sizing) driver (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) E energies (interaction_eda_step.backends.base.Result attribute) error (interaction_eda_step.backends.base.Result attribute) exe_version() (interaction_eda_step.installer.Installer method) F files() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) fingerprint() (in module interaction_eda_step.backends.base) (interaction_eda_step.backends.base.Backend method) finish_structure() (interaction_eda_step.interaction_eda.InteractionEda method) Fragment (class in interaction_eda_step.fragments) fragment_factor() (in module interaction_eda_step.sizing) fragment_sets() (in module interaction_eda_step.manybody) FragmentError FRAGMENTS (in module interaction_eda_step.tk_interaction_eda) fragments (interaction_eda_step.backends.base.Calculation attribute) from_configuration() (in module interaction_eda_step.fragments) functional_suggestions() (interaction_eda_step.interaction_eda_parameters.InteractionEdaParameters method) G ge3_exact (interaction_eda_step.manybody.ManyBody attribute) git_revision (interaction_eda_step.interaction_eda.InteractionEda property) (interaction_eda_step.substep.Substep property) global_options (interaction_eda_step.substep.Substep property) GPU4PySCF (class in interaction_eda_step.backends.gpu4pyscf) gpu_seconds() (in module interaction_eda_step.sizing) GRIDS (in module interaction_eda_step.backends.gpu4pyscf) H header (interaction_eda_step.substep.Substep property) I id (interaction_eda_step.backends.base.Calculation property) identities (interaction_eda_step.terms.Scheme attribute) index (interaction_eda_step.fragments.Fragment attribute) ini (interaction_eda_step.backends.base.Backend attribute) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) input_only (interaction_eda_step.substep.Substep property) install() (interaction_eda_step.installer.Installer method) Installer (class in interaction_eda_step.installer) interaction_eda_step module interaction_eda_step.backends module interaction_eda_step.backends.base module interaction_eda_step.backends.gpu4pyscf module interaction_eda_step.fragments module interaction_eda_step.installer module interaction_eda_step.interaction_eda module interaction_eda_step.interaction_eda_parameters module interaction_eda_step.interaction_eda_step module interaction_eda_step.manybody module interaction_eda_step.metadata module interaction_eda_step.resolver module interaction_eda_step.sizing module interaction_eda_step.substep module interaction_eda_step.terms module interaction_eda_step.tk_interaction_eda module InteractionEda (class in interaction_eda_step.interaction_eda) InteractionEdaParameters (class in interaction_eda_step.interaction_eda_parameters) InteractionEdaStep (class in interaction_eda_step.interaction_eda_step) is_runable (interaction_eda_step.substep.Substep property) J json_record() (interaction_eda_step.interaction_eda.InteractionEda method) K key (interaction_eda_step.backends.base.Calculation attribute) (interaction_eda_step.backends.base.Result attribute) L label() (interaction_eda_step.fragments.Fragment method) LINK_CUSOLVER (in module interaction_eda_step.installer) low_fp64() (in module interaction_eda_step.installer) M ManyBody (class in interaction_eda_step.manybody) ManyBodyError max_fragments (interaction_eda_step.backends.base.Backend attribute) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) (interaction_eda_step.terms.Scheme attribute) METHOD (in module interaction_eda_step.tk_interaction_eda) method_string() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) min_distance() (in module interaction_eda_step.fragments) MINIMUM_GPU4PYSCF (in module interaction_eda_step.installer) module interaction_eda_step interaction_eda_step.backends interaction_eda_step.backends.base interaction_eda_step.backends.gpu4pyscf interaction_eda_step.fragments interaction_eda_step.installer interaction_eda_step.interaction_eda interaction_eda_step.interaction_eda_parameters interaction_eda_step.interaction_eda_step interaction_eda_step.manybody interaction_eda_step.metadata interaction_eda_step.resolver interaction_eda_step.sizing interaction_eda_step.substep interaction_eda_step.terms interaction_eda_step.tk_interaction_eda multiplicity (interaction_eda_step.fragments.Fragment attribute) my_description (interaction_eda_step.interaction_eda_step.InteractionEdaStep attribute) N n_cores() (interaction_eda_step.interaction_eda.InteractionEda method) n_electrons (interaction_eda_step.fragments.Fragment property) n_fragments (interaction_eda_step.manybody.ManyBody attribute) n_functions() (in module interaction_eda_step.sizing) n_triples_total (interaction_eda_step.manybody.ManyBody attribute) name (interaction_eda_step.backends.base.Backend attribute) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) (interaction_eda_step.fragments.Fragment attribute) (interaction_eda_step.terms.Scheme attribute) not_applicable_reason() (interaction_eda_step.interaction_eda_parameters.InteractionEdaParameters method) notes (interaction_eda_step.terms.Scheme attribute) O options (interaction_eda_step.substep.Substep property) options() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) P pairs (interaction_eda_step.manybody.ManyBody attribute) pairwise_additive (interaction_eda_step.terms.Scheme attribute) parameters (interaction_eda_step.interaction_eda_parameters.InteractionEdaParameters attribute) parse() (in module interaction_eda_step.installer) PEAK_OVER_JK (in module interaction_eda_step.sizing) platform_text() (in module interaction_eda_step.interaction_eda) print_fragments() (interaction_eda_step.interaction_eda.InteractionEda method) print_results() (interaction_eda_step.interaction_eda.InteractionEda method) PROBE (in module interaction_eda_step.installer) problems() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.interaction_eda_parameters.InteractionEdaParameters method) program (interaction_eda_step.backends.base.Backend attribute) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) psi4_cores() (in module interaction_eda_step.sizing) psi4_default_functional (interaction_eda_step.interaction_eda_parameters.InteractionEdaParameters attribute) PSI4_FIXED_GB (in module interaction_eda_step.sizing) PSI4_MAX_GB (in module interaction_eda_step.sizing) psi4_memory() (in module interaction_eda_step.sizing) PSI4_MIN_GB_PER_THREAD (in module interaction_eda_step.sizing) psi4_seconds() (in module interaction_eda_step.sizing) PSI4_SPEEDUP (in module interaction_eda_step.sizing) PSI4_T16 (in module interaction_eda_step.sizing) R read_jsonl() (in module interaction_eda_step.backends.base) read_results() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) reset_dialog() (interaction_eda_step.tk_interaction_eda.TkInteractionEda method) RESOURCES (in module interaction_eda_step.tk_interaction_eda) Result (class in interaction_eda_step.backends.base) results_file (interaction_eda_step.backends.base.Backend attribute) results_version (interaction_eda_step.backends.base.Backend attribute) right_click() (interaction_eda_step.tk_interaction_eda.TkInteractionEda method) run() (interaction_eda_step.interaction_eda.InteractionEda method) RUN_ONLY_SETTINGS (in module interaction_eda_step.backends.base) S Scheme (class in interaction_eda_step.terms) scheme (interaction_eda_step.backends.base.Backend attribute) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF attribute) SCREENED (in module interaction_eda_step.sizing) settings() (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) setup_parser() (interaction_eda_step.installer.Installer method) size() (in module interaction_eda_step.sizing) structure_calculations() (interaction_eda_step.interaction_eda.InteractionEda method) Substep (class in interaction_eda_step.substep) sum_pairs (interaction_eda_step.manybody.ManyBody attribute) sum_three_body (interaction_eda_step.manybody.ManyBody attribute) svd_warning() (in module interaction_eda_step.interaction_eda) symbols (interaction_eda_step.fragments.Fragment attribute) T TASK_OVERHEAD_SECONDS (in module interaction_eda_step.sizing) task_resources() (interaction_eda_step.backends.base.Backend method) (interaction_eda_step.backends.gpu4pyscf.GPU4PySCF method) terms (interaction_eda_step.manybody.ManyBody attribute) (interaction_eda_step.terms.Scheme attribute) three_body (interaction_eda_step.manybody.ManyBody attribute) TkInteractionEda (class in interaction_eda_step.tk_interaction_eda) to_common() (interaction_eda_step.terms.Scheme method) triples (interaction_eda_step.manybody.ManyBody attribute) triples_within() (in module interaction_eda_step.fragments) U update() (interaction_eda_step.installer.Installer method) V version (interaction_eda_step.interaction_eda.InteractionEda property) (interaction_eda_step.substep.Substep property) W write_extxyz() (interaction_eda_step.interaction_eda.InteractionEda method)
