diff --git a/pyqchem/basis.py b/pyqchem/basis.py index a592ac3..a4820ea 100644 --- a/pyqchem/basis.py +++ b/pyqchem/basis.py @@ -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 @@ -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: