def Calculate(self):
"""Calculate everything."""
atoms = self.GetListOfAtoms()
self.energy, self.forces, self.stress = Siesta_efs.run(self, atoms)
self.cell = atoms.GetUnitCell()
self.positions = atoms.GetCartesianPositions()
self.numbers = atoms.GetAtomicNumbers()
self.bc = atoms.GetBoundaryConditions()
def Calculate(self):
"""Calculate everything."""
atoms = self.GetListOfAtoms()
self.energy, self.forces, self.stress = Siesta_efs.run(self, atoms)
self.cell = atoms.GetUnitCell()
self.positions = atoms.GetCartesianPositions()
self.numbers = atoms.GetAtomicNumbers()
self.bc = atoms.GetBoundaryConditions()
def __init__(self, executable=None):
Siesta_efs.__init__(self, executable)
self.ready = False
def __init__(self, executable=None):
Siesta_efs.__init__(self, executable)
self.ready = False