import json
import pathlib as pl
from tcutility.data import atom
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 = 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 = atom.atom_number(element)
symbol = 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