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from ase.calculators.calculator import PropertyNotImplementedError
class Calculator:
"Deprecated!!!!"
def __init__(self):
return
def set_atoms(self, atoms):
self.atoms = atoms.copy()
def get_atoms(self):
atoms = self.atoms.copy()
atoms.calc = self
return atoms
def get_name(self):
"""Return the name of the calculator (string). """
return self.name
def get_version(self):
"""Return the version of the calculator (string). """
raise NotImplementedError
def get_potential_energy(self, atoms, force_consistent=False):
self.update(atoms)
if force_consistent:
return self.energy_free
else:
return self.energy_zero
def get_forces(self, atoms):
self.update(atoms)
return self.forces
def get_stress(self, atoms):
self.update(atoms)
if self.stress is not None:
return self.stress
else:
raise PropertyNotImplementedError
def initialize(self, atoms):
"""Prepare the input files required to
start the program (calculator). """
raise NotImplementedError
def read(self, atoms):
self.positions = atoms.get_positions()
self.energy_free, self.energy_zero = self.read_energy()
self.forces = self.read_forces(atoms)
self.dipole = self.read_dipole()
self.fermi = self.read_fermi()
self.atoms = atoms.copy()
try:
self.nbands = self.read_nbands()
except (NotImplementedError, AttributeError):
pass
try:
self.stress = self.read_stress()
except PropertyNotImplementedError:
self.stress = None
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