#!/usr/bin/env python3
"""
读取POSCAR与OUTCAR文件，自动计算形成能
"""
"""
以字典的形式定义每个原子的能量，需要从Materials Project库里查找补充
"""
Energy_atom = {'O' : -4.9480, 'Mg': -1.6003, 'Ca': -1.9995, 'Zn': -1.2595, 'Cu': -4.0992,
'Sr': -1.6895, 'Cd': -0.9062, 'Ba': -1.9190, 'Yb': -1.5396, 'Pt': -6.0709,
'Pd': -3.7126
}
"""
读取POSCAR文件，计算原子的总数和总能
"""
with open("POSCAR", 'r', encoding='utf-8') as poscar:
list_poscar = poscar.readlines()
for i in range(0, len(list_poscar)):
list_poscar[i] = list_poscar[i].rstrip('\n')
list_element = ' '.join(list_poscar[5].strip().split('\t')).split()
# print("list_element = ", list_element)
list_num_element = ' '.join(list_poscar[6].strip().split('\t')).split()
# print("list_num_element = ", list_num_element)
total_atoms = 0
Toten_atoms = 0
for i in range(0, len(list_element)):
total_atoms = total_atoms + int(list_num_element[i])
Toten_atoms = Toten_atoms + Energy_atom[str(list_element[i])]*int(list_num_element[i])
# print("total_atoms = ", total_atoms)
# print("Toten_atoms = ", Toten_atoms)
"""
读取OUTCAR文件获得体系总能
"""
with open("OUTCAR", 'r', encoding='utf-8') as f:
lines = f.readlines()
for line in lines:
if ("TOTEN" in line):
# print(line.rstrip('\n'))
list_TOTEN = line
Toten_system = float(list_TOTEN.rstrip().split()[-2])
Ef = (Toten_system-Toten_atoms)/total_atoms
print("Ef = ", '%.3f' % Ef, "eV/atom")