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import sys
from ase.build import molecule
from ase.calculators.dftb import Dftb
from ase.calculators.socketio import SocketIOCalculator
from ase.optimize import BFGS
# DFTB must be compiled with socket support in order for this to work:
# "cmake -D WITH_SOCKETS=TRUE ..."
socketfile = 'Hello'
socket_kwargs = dict(
Driver_='',
Driver_Socket_='',
Driver_Socket_File=socketfile,
)
atoms = molecule('H2O')
dftb = Dftb(
directory='dftb-calc',
Hamiltonian_MaxAngularMomentum_='',
Hamiltonian_MaxAngularMomentum_O='"p"',
Hamiltonian_MaxAngularMomentum_H='"s"',
**socket_kwargs,
)
opt = BFGS(atoms, trajectory='opt.traj')
# dftb does not have a .socketio() shortcut method, so we create the socketio
# calculator manually (and must remember specify the same socket file):
with SocketIOCalculator(dftb, log=sys.stdout, unixsocket=socketfile) as calc:
atoms.calc = calc
opt.run(fmax=0.01)
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