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, '#')