def __parse_molecular_coefficients(self, mo_section):
mo_section_heads = FileSectionUtilities.get_section_heads_and_positions(mo_section, '\* ORBITAL')
mos = FileSectionUtilities.split_by_sections(mo_section, mo_section_heads)
mos_coeffs = []
for mo in mos:
mo_coeffs = []
for line in mo[1:]:
mo_coeffs.extend([float(x) for x in InpOrbReader.split_len(line, 18)])
mos_coeffs.append(mo_coeffs)
return numpy.array(mos_coeffs)
def __get_uhf_mo_section(self, inporb_file, inporb_section_heads):
return FileSectionUtilities.get_section(inporb_file, inporb_section_heads, '#UORB')
def __get_inporb_section_heads(self, inporb_file):
return FileSectionUtilities.get_section_heads_and_positions(inporb_file, '#')
