_dump_helper_occ
424 f.write("\n")
425
426
427def _dump_helper_occ(f, data, spin=None):428 if spin == "a":
429 norb = data.mo.norba
430 occ = data.mo.occsa
_dump_helper_coeffs
396
397
398# Defining help dumping functions
399def _dump_helper_coeffs(f, data, spin=None):400 permutation, signs = convert_conventions(data.obasis, CONVENTIONS)
401 if spin == "a":
402 norb = data.mo.norba
_load_helper_occ
156 return np.hstack(coeffs), np.array(energies), irreps
157
158
159def _load_helper_occ(lit: LineIterator) -> NDArray[float]:160 occs = []
161 for line in lit:
162 if line.strip() == "$END":
_load_helper_coeffs
111 return MolecularBasis(shells, CONVENTIONS, "L2")
112
113
114def _load_helper_coeffs(115 lit: LineIterator, nbasis: int
116) -> tuple[NDArray[float], NDArray[float], list]:
117 coeffs = []
_load_helper_obasis
74 return atnums, atcoords
75
76
77def _load_helper_obasis(lit: LineIterator) -> MolecularBasis: 78 shells = []
79 icenter = 0
80 while True:
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