def get_enthalpy(self, elements, num_atoms):
"""Convert energy (eV/atom) to enthalpy (kJ/mol)"""
ref_energy = 0
total_num = sum(num_atoms)
for element, num in zip(elements, num_atoms):
ref_energy += solid.REFERENCE[element] * num
ref_energy = ref_energy / total_num
enthalpy = ((self.data['energy'] - ref_energy) * 96.485344520851)
dtype = ('enthalpy', 'f8')
self.data = Array.add_data(self.data, enthalpy, dtype)
self.output_list.append('enthalpy')
def get_mae(self, osz1, osz2, label):
"""
MAEの計算値をself.data_arrayに追加
"""
initial = self.filetype
self.alt_filetype(output=osz1)
soc1 = self.get_data()
self.alt_filetype(output=osz2)
soc2 = self.get_data()
mae = (soc2['energy'] - soc1['energy']) * (10 ** 6)
bools = [soc2['bool'][x] and soc1['bool'][x]
for x in range(0, len(soc1['bool']))]
dtype = (label, 'f8')
self.data = Array.add_data(self.data, mae, dtype)
self.trim_bool(self.data, bools, 'mae')
self.filetype = initial
line = "MAE = '{0}' - '{1}'".format(osz2, osz1)
print(line)
self.output_list.append('mae')
