def _helper_float(f_content: TextIO) -> dict:
"""Compute the float type values."""
float_label = {
'charge': ['<Net Charge>', '</Net Charge>'],
'energy':
['<Energy = T + Vne + Vee + Vnn>', '</Energy = T + Vne + Vee + Vnn>'],
'virial_ratio': ['<Virial Ratio (-V/T)>', '</Virial Ratio (-V/T)>'],
'nuclear_viral': [
'<Nuclear Virial of Energy-Gradient-Based '
'Forces on Nuclei, W>',
'</Nuclear Virial of Energy-Gradient-Based '
'Forces on Nuclei, W>'
],
'full_virial_ratio': [
'<Full Virial Ratio, -(V - W)/T>',
'</Full Virial Ratio, -(V - W)/T>'
]
}
dict_float = {}
for key, val in float_label.items():
if f_content.find(val[0]) > 0:
float_info = f_content[f_content.find(val[0]) + len(val[0]) +
1:f_content.find(val[1])]
dict_float[key] = np.array(float_info, dtype=float)
# case for when string not find in the file
elif f_content.find(val[0]) == -1:
dict_float[key] = np.array(None)
return dict_float
def _helper_mo(f_content: TextIO, num_primitives: int) \
-> Tuple[List, np.ndarray]:
str_idx1 = f_content.find('<Molecular Orbital Primitive Coefficients>')
str_idx2 = f_content.find('</Molecular Orbital Primitive Coefficients>')
mo = f_content[str_idx1 + 1 + len('<Molecular Orbital Primitive '
'Coefficients>'):str_idx2]
mo_count = [
int(i)
for i in re.findall(r'<MO Number>\n(.*?)\n</MO Number>', mo, re.S)
]
# raw-primitive expansion coefficients for MO
coefficient_all = re.findall(r'[-+]?\d+.\d+[E,e][+-]\d+',
mo,
flags=re.MULTILINE)
mo_coefficients = np.array(coefficient_all,
dtype=np.float).reshape(-1, num_primitives)
mo_coefficients = np.transpose(mo_coefficients)
return np.array(mo_count, np.int), mo_coefficients
