Chimie Théorique » QMX

class Calculator(object):

    def __init__(self):

        return

    def set_atoms(self, atoms):

        self.atoms = atoms.copy()

    def get_atoms(self):

        atoms = self.atoms.copy()

        atoms.set_calculator(self)

        return atoms

    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)

        return self.stress

    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:

            return

        except AttributeError:

            return

        try:

            self.stress = self.read_stress()

        except NotImplementedError:

            return

        return