Index

_

__repr__() (data_management.generate_atomicinfo.AtomicData method) (data_management.generate_elec_configs.AtomicData method) (data_management.generate_molecules.Molecule method) _create_params() (data_management.scrape_bse.BSEBasisSetScraper method) _parse_bases() (in module data_management.generate_basis) _parse_bases_gbs() (in module data_management.generate_basis) _parse_bases_nw() (in module data_management.generate_basis) _parse_ciaaw_isotopes() (in module data_management.generate_atomicinfo) _parse_ciaww_mass() (in module data_management.generate_atomicinfo) _parse_densities() (in module data_management.generate_densities) _parse_densities_dat() (in module data_management.generate_densities) _parse_densities_xml() (in module data_management.generate_densities) _parse_molecules() (in module data_management.generate_molecules)

_parse_molecules_xyz() (in module data_management.generate_molecules) _write_atomic_basis() (in module data_management.generate_basis) _write_atoms_average() (in module data_management.generate_atomicinfo) _write_atoms_isotope() (in module data_management.generate_atomicinfo) _write_bases() (in module data_management.generate_basis) _write_basis_files() (in module data_management.generate_basis) _write_basis_set() (in module data_management.scrape_bse) _write_configs() (in module data_management.generate_elec_configs) _write_den_files() (in module data_management.generate_densities) _write_densities() (in module data_management.generate_densities) _write_load_molecules() (in module data_management.generate_molecules) _write_sym_from_z() (in module data_management.generate_atomicinfo) _write_z_from_sym() (in module data_management.generate_atomicinfo)

A

add_atom() (data_management.generate_molecules.Molecule method) add_filter() (data_management.scrape_bse.BSEBasisSetScraper method) add_isotope() (data_management.generate_atomicinfo.AtomicData method)

add_prim() (data_management.generate_basis.Shell method) AtomicData (class in data_management.generate_atomicinfo) (class in data_management.generate_elec_configs) atoms (data_management.generate_molecules.Molecule attribute)

B

base_url (data_management.scrape_bse.BSEBasisSetScraper attribute)

BSEBasisSetScraper (class in data_management.scrape_bse)

C

carts (data_management.generate_molecules.Molecule attribute) coefs (data_management.generate_basis.Shell attribute) confdict (data_management.generate_elec_configs.AtomicData attribute) config (data_management.generate_elec_configs.AtomicData property)

config_full (data_management.generate_elec_configs.AtomicData property) confstr (data_management.generate_elec_configs.AtomicData attribute) cxxify() (data_management.generate_basis.Shell method) (data_management.generate_molecules.Molecule method)

D

data_management module data_management.generate_atomicinfo module data_management.generate_basis module data_management.generate_densities module data_management.generate_elec_configs module data_management.generate_molecules module data_management.helper_fxns module

data_management.scrape_bse module default_header_toggle (data_management.scrape_bse.BSEBasisSetScraper attribute) default_make_general (data_management.scrape_bse.BSEBasisSetScraper attribute) default_optimize_general (data_management.scrape_bse.BSEBasisSetScraper attribute) default_uncontract_general (data_management.scrape_bse.BSEBasisSetScraper attribute) default_uncontract_segmented (data_management.scrape_bse.BSEBasisSetScraper attribute) default_uncontract_spdf (data_management.scrape_bse.BSEBasisSetScraper attribute) desanitize_basis_name() (in module data_management.helper_fxns) download_basis_set() (data_management.scrape_bse.BSEBasisSetScraper method) download_valid_basis_sets() (data_management.scrape_bse.BSEBasisSetScraper method) download_valid_formats() (data_management.scrape_bse.BSEBasisSetScraper method)

E

exp (data_management.generate_basis.Shell attribute)

F

filtered_basis_sets (data_management.scrape_bse.BSEBasisSetScraper attribute) filtered_metadata (data_management.scrape_bse.BSEBasisSetScraper attribute)

filters (data_management.scrape_bse.BSEBasisSetScraper attribute) find_files() (in module data_management.helper_fxns)

G

gen (data_management.generate_basis.Shell attribute)

get_extension() (data_management.scrape_bse.BSEBasisSetScraper method) get_filtered_basis_sets() (data_management.scrape_bse.BSEBasisSetScraper method)

I

i_to_lchar (in module data_management.generate_elec_configs)

isotope_masses (data_management.generate_atomicinfo.AtomicData attribute) isotopes (data_management.generate_atomicinfo.AtomicData attribute)

L

lchar_to_i (in module data_management.generate_elec_configs) LMAX (in module data_management.generate_elec_configs)

lookup_extension() (in module data_management.helper_fxns) ls (data_management.generate_basis.Shell attribute)

M

main() (in module data_management.generate_atomicinfo) (in module data_management.generate_basis) (in module data_management.generate_densities) (in module data_management.generate_elec_configs) (in module data_management.generate_molecules) (in module data_management.scrape_bse) make_square_arr() (in module data_management.generate_densities) mass (data_management.generate_atomicinfo.AtomicData attribute) module data_management data_management.generate_atomicinfo data_management.generate_basis data_management.generate_densities data_management.generate_elec_configs data_management.generate_molecules data_management.helper_fxns data_management.scrape_bse

Molecule (class in data_management.generate_molecules)

N

name (data_management.generate_atomicinfo.AtomicData attribute) (data_management.generate_elec_configs.AtomicData attribute)

NMAX (in module data_management.generate_elec_configs) number_format (data_management.generate_basis.Shell attribute)

P

parse_args() (in module data_management.generate_atomicinfo) (in module data_management.generate_basis) (in module data_management.generate_densities) (in module data_management.generate_elec_configs) (in module data_management.generate_molecules) (in module data_management.scrape_bse)

parse_config_str() (in module data_management.generate_elec_configs) parse_nist_configs() (in module data_management.generate_elec_configs) parse_symbols() (in module data_management.generate_atomicinfo) (in module data_management.generate_elec_configs)

S

sanitize_basis_name() (in module data_management.helper_fxns) set_default_format() (data_management.scrape_bse.BSEBasisSetScraper method) set_header() (data_management.scrape_bse.BSEBasisSetScraper method)

Shell (class in data_management.generate_basis) shelltype (data_management.generate_basis.Shell attribute) sym (data_management.generate_atomicinfo.AtomicData attribute) (data_management.generate_elec_configs.AtomicData attribute)

V

valid_formats (data_management.scrape_bse.BSEBasisSetScraper attribute)

validate_basis_set_name() (data_management.scrape_bse.BSEBasisSetScraper method) validate_format_name() (data_management.scrape_bse.BSEBasisSetScraper method)

W

write_warning() (in module data_management.helper_fxns)

Z

Z (data_management.generate_atomicinfo.AtomicData attribute) (data_management.generate_elec_configs.AtomicData attribute)