theochem / iodata

Missing module/function docstring PY-D0003
Documentation
Minor
3 months ago4 months old
Docstring missing for _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
Docstring missing for _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
Docstring missing for _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":
Docstring missing for _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 = []
Docstring missing for _load_helper_obasis
 74    return atnums, atcoords
 75
 76
 77def _load_helper_obasis(lit: LineIterator) -> MolecularBasis: 78    shells = []
 79    icenter = 0
 80    while True: