import json
import pathlib as pl
from tcutility import data
available_basis_sets = {
'ADF': [
'SZ',
'DZ',
'DZP',
'TZP',
'TZ2P',
'QZ4P',
'mTZ2P',
'AUG/ASZ',
'AUG/ADZ',
'AUG/ADZP',
'AUG/ATZP',
'AUG/ATZ2P',
'Corr/TZ3P',
'Corr/QZ6P',
'Corr/ATZ3P',
'Corr/AQZ6P',
'ET/ET-pVQZ',
'ET/ET-QZ3P',
'ET/ET-QZ3P-1DIFFUSE',
'ET/ET-QZ3P-2DIFFUSE',
'ET/ET-QZ3P-3DIFFUSE',
'TZ2P-J',
'QZ4P-J',
'POLTDDFT/DZ',
'POLTDDFT/DZP',
'POLTDDFT/TZP',
],
'BAND': {},
'ORCA': {},
}
# read data
data_dir = pl.Path(__file__).parents[0] / "_atom_data_info"
with open(data_dir / "norbs.json") as inp:
_number_of_orbitals = json.loads(inp.read())
[docs]
def number_of_orbitals(element, basis_set):
'''
Get the number of atomic orbitals for a certain element and basis-set.
Args:
element: the element for which to get the number of AOs.
basis_set: the basis-set for which to get the number of AOs.
.. warning::
This function currently only works for the following basis-sets:
[``SZ``, ``DZ``, ``DZP``, ``TZP``, ``TZ2P``, ``TZ2P-J``, ``mTZ2P``, ``QZ4P``, ``QZ4P-J``, ``jcpl``].
It also only works for no-frozen-core calculations with ``NOSYM`` symmetry.
'''
symbol = data.atom.symbol(element)
return _number_of_orbitals[basis_set][symbol]
[docs]
def number_of_virtuals(element, basis_set):
'''
Get the number of virtual atomic orbitals for a certain element and basis-set.
The number of virtuals is equal to the total number of AOs minus half the number of electrons in the atom.
Args:
element: the element for which to get the number of AOs.
basis_set: the basis-set for which to get the number of AOs.
.. warning::
This function currently only works for the following basis-sets:
[``SZ``, ``DZ``, ``DZP``, ``TZP``, ``TZ2P``, ``TZ2P-J``, ``mTZ2P``, ``QZ4P``, ``QZ4P-J``, ``jcpl``].
It also only works for no-frozen-core calculations with ``NOSYM`` symmetry.
'''
num = data.atom.atom_number(element)
symbol = data.atom.symbol(element)
return _number_of_orbitals[basis_set][symbol] - num/2
if __name__ == '__main__':
print(number_of_orbitals('Pd', 'DZ'))
print(number_of_virtuals('Pd', 'DZ'))
TCutility