def __init__(self, atoms: Atoms, oszicar: Oszicar, name: str=None, time: float=None):
if name is None:
self.name = str(self.atoms)
else:
self.name = name
self.time = time
self.atoms = atoms
self.potential_energy = atoms.get_potential_energy()
self.kinetic_energy = atoms.get_kinetic_energy()
self.total_energy = atoms.get_total_energy()
self.temperature = atoms.get_temperature()
# self.magmom = atoms.get_magnetic_moment()
self.elements = Counter(atoms.get_chemical_symbols())
self.set_area()
self.set_oszicar(oszicar)
n = len(atoms)
if self.get('F'):
self.F_n = self.F / n
else:
self.F_n = self.potential_energy / n
def gen_calculation(atoms: Atoms, parameter: str, start: int, step: int=1, calc_params: dict={}):
for val in count(start, step):
name = f''
Vasp(name, **calc_params)
atoms.calc.set(**{parameter: val})
yield (val, atoms.get_total_energy())