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add docstring to truncate_basis
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abelcarreras committed Feb 14, 2024
1 parent f2ced84 commit ce7134f
Showing 1 changed file with 8 additions and 1 deletion.
9 changes: 8 additions & 1 deletion pyqchem/basis.py
Original file line number Diff line number Diff line change
Expand Up @@ -155,7 +155,7 @@ def get_basis_from_BSE(structure, basis, full=False, if_missing=None):
"""
get basis from Basis Set Exchange
:param structure:
:param structure: Structure object (the molecule)
:param basis: basis set label (string)
:param full: if False only list basis for unique atoms
:return: basis set dictionary
Expand Down Expand Up @@ -274,6 +274,13 @@ def get_purecard(basis):


def trucate_basis(basis, shells=()):
"""
delete shells from the basis to reduce its size
:param basis: basis dictionary
:param shells: shell type list to be removed ex: ('S', 'P', 'D', 'H', 'I', ..)
:return: truncated basis
"""

basis_trunc = deepcopy(basis)
for check_shell in shells:
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