Index

A

AMU (in module atomdb.utils) ANGSTROM (in module atomdb.utils) at_radius (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) atmass (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) atnum (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) atomdb module atomdb.datasets module atomdb.datasets.gaussian module atomdb.datasets.hci_augccpwcvqz module atomdb.datasets.nist module

atomdb.datasets.nist.run module atomdb.datasets.numeric module atomdb.datasets.numeric.run module atomdb.datasets.slater module atomdb.datasets.uhf_augccpvdz module atomdb.periodic module atomdb.promolecule module atomdb.species module atomdb.utils module atomdb.version module atoms (atomdb.promolecule.Promolecule attribute)

C

c6 (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) charge (atomdb.species.Species property) charge() (atomdb.promolecule.Promolecule method) CMINV (in module atomdb.utils) coeffs (atomdb.promolecule.Promolecule attribute)

compile() (in module atomdb.species) coords (atomdb.promolecule.Promolecule attribute) cov_radius (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) (atomdb.species.Species property) (atomdb.species.SpeciesData attribute)

D

d_dens_func() (atomdb.species.Species method) d_dens_tot (atomdb.species.SpeciesData attribute) datafile() (in module atomdb.species) dataset (atomdb.species.Species property) dd_dens_func() (atomdb.species.Species method) dd_dens_tot (atomdb.species.SpeciesData attribute) default() (atomdb.species.JSONEncoder method) DEFAULT_DATAPATH (in module atomdb.utils) DEFAULT_DATASET (in module atomdb.utils) default_matrix() (in module atomdb.species)

DEFAULT_REMOTE (in module atomdb.utils) default_required() (in module atomdb.species) default_vector() (in module atomdb.species) dens_func() (atomdb.species.Species method) dens_tot (atomdb.species.SpeciesData attribute) density() (atomdb.promolecule.Promolecule method), [1] DensitySpline (class in atomdb.species) dispersion (atomdb.species.SpeciesData attribute) dispersion_c6 (atomdb.species.Species property) dump() (in module atomdb.species)

E

elem (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) Element (class in atomdb.periodic) element_name() (in module atomdb.periodic) element_number() (in module atomdb.periodic) element_symbol() (in module atomdb.periodic) encode() (atomdb.species.JSONEncoder method) eneg (atomdb.periodic.Element attribute) (atomdb.periodic.Element property)

energy (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) energy() (atomdb.promolecule.Promolecule method), [1] eta (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) eta() (atomdb.promolecule.Promolecule method), [1] EV (in module atomdb.utils)

G

generate_mult_csv() (in module atomdb.utils) get_data() (in module atomdb.periodic) get_docstring() (atomdb.species.Species method)

get_info() (in module atomdb.periodic) gradient() (atomdb.promolecule.Promolecule method) group (atomdb.periodic.Element attribute) (atomdb.periodic.Element property)

H

HDF5_NIST_FILE (in module atomdb.utils)

hessian() (atomdb.promolecule.Promolecule method)

I

indent_lines() (in module atomdb.periodic) ip (atomdb.species.Species property) (atomdb.species.SpeciesData attribute)

ip() (atomdb.promolecule.Promolecule method), [1] item_separator (atomdb.species.JSONEncoder attribute) iterencode() (atomdb.species.JSONEncoder method)

J

JSONEncoder (class in atomdb.species)

K

ked() (atomdb.promolecule.Promolecule method), [1] ked_func() (atomdb.species.Species method)

ked_tot (atomdb.species.SpeciesData attribute) key_separator (atomdb.species.JSONEncoder attribute)

L

laplacian() (atomdb.promolecule.Promolecule method) load() (in module atomdb.species)

load_nist_spectra_data() (in module atomdb.datasets.nist.run) load_numerical_hf_data() (in module atomdb.datasets.numeric.run)

M

make_mult_dict() (in module atomdb.utils) make_promolecule() (in module atomdb.promolecule) make_property() (in module atomdb.periodic) mass (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) mass() (atomdb.promolecule.Promolecule method), [1] mo_d_dens_a (atomdb.species.SpeciesData attribute) mo_d_dens_b (atomdb.species.SpeciesData attribute) mo_dd_dens_a (atomdb.species.SpeciesData attribute) mo_dd_dens_b (atomdb.species.SpeciesData attribute) mo_dens_a (atomdb.species.SpeciesData attribute) mo_dens_b (atomdb.species.SpeciesData attribute) mo_energy_a (atomdb.species.SpeciesData attribute) mo_energy_b (atomdb.species.SpeciesData attribute) mo_ked_a (atomdb.species.SpeciesData attribute) mo_ked_b (atomdb.species.SpeciesData attribute) mo_occs_a (atomdb.species.SpeciesData attribute) mo_occs_b (atomdb.species.SpeciesData attribute) module atomdb atomdb.datasets atomdb.datasets.gaussian atomdb.datasets.hci_augccpwcvqz atomdb.datasets.nist atomdb.datasets.nist.run atomdb.datasets.numeric atomdb.datasets.numeric.run atomdb.datasets.slater atomdb.datasets.uhf_augccpvdz atomdb.periodic atomdb.promolecule atomdb.species atomdb.utils atomdb.version

MODULE_DATAPATH (in module atomdb.utils) mu (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) mu() (atomdb.promolecule.Promolecule method), [1] mult (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) (atomdb.species.Species property) mult() (atomdb.promolecule.Promolecule method) MULT_TABLE_CSV (in module atomdb.utils) MULTIPLICITIES (in module atomdb.utils)

N

name (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) nelec (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) nelec() (atomdb.promolecule.Promolecule method)

NEWLINE (in module atomdb.utils) nexc (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) nspin (atomdb.species.Species property) (atomdb.species.SpeciesData attribute) nspin() (atomdb.promolecule.Promolecule method)

O

obasis_name (atomdb.species.Species property) (atomdb.species.SpeciesData attribute)

P

period (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) polarizability (atomdb.species.Species property) (atomdb.species.SpeciesData attribute)

pold (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) Promolecule (class in atomdb.promolecule)

R

raw_datafile() (in module atomdb.species) read_csv() (in module atomdb.periodic)

rs (atomdb.species.SpeciesData attribute) run() (in module atomdb.datasets.nist.run) (in module atomdb.datasets.numeric.run)

S

scalar() (in module atomdb.species) setup_element() (in module atomdb.periodic) Species (class in atomdb.species) SpeciesData (class in atomdb.species)

spinpol (atomdb.species.Species property) spline() (in module atomdb.species) symbol (atomdb.periodic.Element attribute) (atomdb.periodic.Element property)

T

to_dict() (atomdb.species.Species method)

to_json() (atomdb.species.Species method)

V

vdw_radius (atomdb.periodic.Element attribute) (atomdb.periodic.Element property) (atomdb.species.Species property) (atomdb.species.SpeciesData attribute)

version (in module atomdb.version)