dist = 0.001
energy += self.A / dist**self.alpha
return energy
def __repr__(self):
return 'Repulsion potential'
def copy(self):
return CentralRepulsion(self, R=self.R, A=self.A, alpha=self.alpha)
if __name__ == '__main__':
from ase.cluster.cubic import FaceCenteredCubic
from ase.calculators.emt import EMT
from ase.md.verlet import VelocityVerlet
from ase.units import fs
atoms = FaceCenteredCubic('Ag', [(1, 0, 0)], [1], 4.09)
atoms.center(10)
atoms.set_calculator(EMT())
c = ConstantForce(10, [0, 1, 0]) # y=dircted force
atoms.set_constraint(c)
md = VelocityVerlet(atoms, 1*fs, trajectory='cf_test.traj',
logfile='-')
md.run(100)
# from ase.visualize import view
# view(atoms)
# pass
def __repr__(self):
return 'Push atoms out of the cell back to the cell'
def copy(self):
return ConstantForce(a=self.index, force=self.force)
if __name__ == '__main__':
from ase.cluster.cubic import FaceCenteredCubic
from ase.calculators.emt import EMT
from ase.md.verlet import VelocityVerlet
from ase.units import fs
from constantforce import ConstantForce
atoms = FaceCenteredCubic(
'Ag', [(1, 0, 0)], [1], 4.09)
atoms.center(10)
atoms.pbc = True
atoms.set_calculator( EMT() )
cf = ConstantForce( 10, [0,1,0] ) # y=dircted force
ic = ImprisonConstraint()
atoms.set_constraint( [cf, ic] )
md = VelocityVerlet( atoms, 1*fs, trajectory = 'cf_test.traj', logfile='-' )
md.run(200)
#~ from ase.visualize import view
#~ view(atoms)