Index

A

add_basis() (in module basis_set_exchange.curate) add_basis_from_dict() (in module basis_set_exchange.curate) add_from_components() (in module basis_set_exchange.curate) all_element_blocks() (in module basis_set_exchange.lut)

all_element_names() (in module basis_set_exchange.lut) amchar_to_int() (in module basis_set_exchange.lut) amint_to_char() (in module basis_set_exchange.lut) autoabs_basis() (in module basis_set_exchange.manip) autoaux_basis() (in module basis_set_exchange.manip)

B

basis_comparison_report() (in module basis_set_exchange.curate) basis_name_from_filename() (in module basis_set_exchange.misc) basis_name_to_filename() (in module basis_set_exchange.misc) basis_set_exchange module basis_set_exchange.api module basis_set_exchange.bundle module basis_set_exchange.compose module basis_set_exchange.convert module basis_set_exchange.curate module basis_set_exchange.fileio module basis_set_exchange.lut module basis_set_exchange.manip module

basis_set_exchange.memo module basis_set_exchange.misc module basis_set_exchange.notes module basis_set_exchange.printing module basis_set_exchange.readers module basis_set_exchange.refconverters module basis_set_exchange.references module basis_set_exchange.skel module basis_set_exchange.sort module basis_set_exchange.validator module basis_set_exchange.writers module

C

compact_elements() (in module basis_set_exchange.misc) compact_references() (in module basis_set_exchange.references) compare_basis() (in module basis_set_exchange.curate) compare_basis_against_file() (in module basis_set_exchange.curate) compare_basis_files() (in module basis_set_exchange.curate) compare_basis_sets() (in module basis_set_exchange.curate) compare_ecp_pots() (in module basis_set_exchange.curate) compare_electron_shells() (in module basis_set_exchange.curate) compare_elements() (in module basis_set_exchange.curate) component_basis_str() (in module basis_set_exchange.printing) component_file_refs() (in module basis_set_exchange.curate)

compose_elemental_basis() (in module basis_set_exchange.compose) contraction_string() (in module basis_set_exchange.misc) convert_formatted_basis_file() (in module basis_set_exchange) (in module basis_set_exchange.convert) convert_formatted_basis_str() (in module basis_set_exchange) (in module basis_set_exchange.convert) convert_references() (in module basis_set_exchange.refconverters) create_bundle() (in module basis_set_exchange) (in module basis_set_exchange.bundle) create_element_data() (in module basis_set_exchange.manip) create_metadata_file() (in module basis_set_exchange.curate) create_skel() (in module basis_set_exchange.skel)

D

diff_basis_dict() (in module basis_set_exchange.curate)

diff_json_files() (in module basis_set_exchange.curate)

E

ecp_pot_str() (in module basis_set_exchange.printing) ecp_pots_are_equal() (in module basis_set_exchange.curate) ecp_pots_are_subset() (in module basis_set_exchange.curate) electron_shell_str() (in module basis_set_exchange.printing) electron_shells_are_equal() (in module basis_set_exchange.curate) electron_shells_are_subset() (in module basis_set_exchange.curate) electron_shells_start() (in module basis_set_exchange.lut) element_data_from_name() (in module basis_set_exchange.lut)

element_data_from_sym() (in module basis_set_exchange.lut) element_data_from_Z() (in module basis_set_exchange.lut) element_data_str() (in module basis_set_exchange.printing) element_name_from_Z() (in module basis_set_exchange.lut) element_sym_from_Z() (in module basis_set_exchange.lut) element_Z_from_name() (in module basis_set_exchange.lut) element_Z_from_sym() (in module basis_set_exchange.lut) elements_in_files() (in module basis_set_exchange.curate) expand_elements() (in module basis_set_exchange.misc)

F

filter_basis_sets() (in module basis_set_exchange) (in module basis_set_exchange.api)

fix_data_dir() (in module basis_set_exchange.api)

G

geometric_augmentation() (in module basis_set_exchange.manip) get_all_basis_names() (in module basis_set_exchange) (in module basis_set_exchange.api) get_all_filelist() (in module basis_set_exchange.fileio) get_archive_types() (in module basis_set_exchange) (in module basis_set_exchange.bundle) get_basis() (in module basis_set_exchange) (in module basis_set_exchange.api) get_basis_family() (in module basis_set_exchange) (in module basis_set_exchange.api) get_data_dir() (in module basis_set_exchange) (in module basis_set_exchange.api) get_format_extension() (in module basis_set_exchange.refconverters) (in module basis_set_exchange.writers)

get_formats() (in module basis_set_exchange) (in module basis_set_exchange.api) get_reader_formats() (in module basis_set_exchange) (in module basis_set_exchange.readers) get_reference_formats() (in module basis_set_exchange) (in module basis_set_exchange.api) (in module basis_set_exchange.refconverters) get_references() (in module basis_set_exchange) (in module basis_set_exchange.api) get_roles() (in module basis_set_exchange) (in module basis_set_exchange.api) get_writer_formats() (in module basis_set_exchange) (in module basis_set_exchange.writers)

L

lookup_basis_by_role() (in module basis_set_exchange) (in module basis_set_exchange.api)

M

make_general() (in module basis_set_exchange.manip) max_am() (in module basis_set_exchange.misc) merge_element_data() (in module basis_set_exchange.manip) module basis_set_exchange basis_set_exchange.api basis_set_exchange.bundle basis_set_exchange.compose basis_set_exchange.convert basis_set_exchange.curate basis_set_exchange.fileio basis_set_exchange.lut basis_set_exchange.manip basis_set_exchange.memo basis_set_exchange.misc basis_set_exchange.notes basis_set_exchange.printing basis_set_exchange.readers basis_set_exchange.refconverters basis_set_exchange.references basis_set_exchange.skel basis_set_exchange.sort basis_set_exchange.validator basis_set_exchange.writers

O

optimize_general() (in module basis_set_exchange.manip)

P

potentials_difference() (in module basis_set_exchange.curate) process_notes() (in module basis_set_exchange.notes)

prune_basis() (in module basis_set_exchange.manip) prune_shell() (in module basis_set_exchange.manip)

R

read_json_basis() (in module basis_set_exchange.fileio) read_metadata() (in module basis_set_exchange.fileio) read_notes_file() (in module basis_set_exchange.fileio) read_references() (in module basis_set_exchange.fileio)

read_schema() (in module basis_set_exchange.fileio) reference_text() (in module basis_set_exchange.references) remove_free_primitives() (in module basis_set_exchange.manip) remove_primitive() (in module basis_set_exchange.manip)

S

shells_difference() (in module basis_set_exchange.curate) sort_basis() (in module basis_set_exchange.sort) sort_basis_dict() (in module basis_set_exchange.sort) sort_potentials() (in module basis_set_exchange.sort)

sort_references_dict() (in module basis_set_exchange.sort) sort_shell() (in module basis_set_exchange.sort) sort_shells() (in module basis_set_exchange.sort) sort_single_reference() (in module basis_set_exchange.sort)

T

transform_basis_name() (in module basis_set_exchange.misc)

transpose_matrix() (in module basis_set_exchange.misc) truhlar_calendarize() (in module basis_set_exchange.manip)

U

uncontract_general() (in module basis_set_exchange.manip)

uncontract_segmented() (in module basis_set_exchange.manip) uncontract_spdf() (in module basis_set_exchange.manip)

V

validate_data() (in module basis_set_exchange) (in module basis_set_exchange.validator) validate_data_dir() (in module basis_set_exchange.validator)

validate_file() (in module basis_set_exchange) (in module basis_set_exchange.validator) version() (in module basis_set_exchange) (in module basis_set_exchange.api)

W

write_formatted_basis_str() (in module basis_set_exchange) (in module basis_set_exchange.writers)

write_json_basis() (in module basis_set_exchange.fileio) write_metadata() (in module basis_set_exchange.fileio) write_references() (in module basis_set_exchange.fileio)