3.10.1. horton.scripts.atomdb – Code used by horton-atomdb.py

class horton.scripts.atomdb.Template(*args, **kwargs)

Bases: string.Template

A template with modifications to support inclusion of other files.

__init__(*args, **kwargs)

get_subs(number, pop, mult)

safe_substitute(*args, **kws)

substitute(*args, **kws)

delimiter = ‘$’

idpattern = ‘[_a-z0-9.:-]+’

pattern = <_sre.SRE_Pattern object>

class horton.scripts.atomdb.EnergyTable

Bases: object

__init__()

add(number, pop, energy)

log()

horton.scripts.atomdb.iter_mults(nel, hund)

Iterate over atomic spin multiplicites for the given number of electrons

Arguments:

nel

The number of electrons (1-56)

hund

When set to True, only one spin multiplicity is returned. Otherwise several reasonable spin multiplicities are given.

horton.scripts.atomdb.iter_states(elements, max_cation, max_anion, hund)

Iterate over all requested atomic states

Arguments:

elements

A string that is suitable for iter_elements

template

An instance of the atomdb.Template class

max_cation

The limit for the most positive cation

max_anion

The limit for the most negative anion

hund

Flag to adhere to hund’s rule for the spin multiplicities.

horton.scripts.atomdb.plot_atoms(proatomdb, dn=’.’)

Make PNG figures for all atoms in a pro-atom database.

Warning: this script writes a bunch of PNG files!

Parameters:

• proatomdb (horton.part.proatomdb.ProAtomDB) – A database of pro-atoms.
• dn (str) – Directory where the PNG files will be written. Local directory if not given.