3.10.1. horton.scripts.atomdb – Code used by horton-atomdb.py¶
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class
horton.scripts.atomdb.Template(*args, **kwargs)¶ Bases:
string.TemplateA template with modifications to support inclusion of other files.
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__init__(*args, **kwargs)¶ x.__init__(…) initializes x; see help(type(x)) for signature
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get_subs(number, pop, mult)¶
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safe_substitute(**kws)¶
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substitute(**kws)¶
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delimiter= '$'¶
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idpattern= '[_a-z0-9.:-]+'¶
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pattern= <_sre.SRE_Pattern object>¶
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class
horton.scripts.atomdb.EnergyTable¶ Bases:
object-
__init__()¶ x.__init__(…) initializes x; see help(type(x)) for signature
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add(number, pop, energy)¶
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log()¶
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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.
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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.Templateclass - 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.
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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.