def main():
specienames, species, coords, origin, latvecs = readgen("geo.gen")
coords /= a0
if (latvecs):
latvecs /= a0
tPeriodic = 1
else:
latvecs = np.empty((3, 3), dtype=float)
tPeriodic = None
connection = connect()
for iStep in range(NR_STEPS + 1):
print("Step %i" % iStep)
connection.sendall('POSDATA ')
connection.sendall(latvecs)
if tPeriodic:
connection.sendall(la.inv(latvecs))
else:
connection.sendall(np.empty((3, 3), dtype=float))
connection.sendall(np.int32(len(coords)))
connection.sendall(coords)
connection.sendall('GETFORCE ')
# needs work:
buf = receive_all(connection, 12)
if (buf != 'FORCEREADY '):
raise ValueError('Unexpected value of "GETFORCE": "%s"!' % buf)
# expecting energy and number of atoms
buf = receive_all(connection, 12)
unpacked_data = struct.unpack('di', buf)
print(unpacked_data)
# forces
buf = receive_all(connection, len(coords) * 3 * 8)
frmat = '%i' % (3 * len(coords))
frmat += 'd'
unpacked_data = struct.unpack(frmat, buf)
print(unpacked_data)
# stress x lattive volume
buf = receive_all(connection, 9 * 8)
unpacked_data = struct.unpack('9d', buf)
print(unpacked_data)
# dummy '0' at the end of the data
buf = receive_all(connection, 4)
unpacked_data = struct.unpack('i', buf)
print(unpacked_data)
connection.shutdown(socket.SHUT_RDWR)
connection.close()
def main():
specienames, species, coords, origin, latvecs = readgen("diamond.gen")
coords /= a0
latvecs /= a0
connection = connect()
for iStep in range(NR_STEPS):
print("Step %i" % iStep)
connection.sendall('POSDATA ')
connection.sendall(latvecs)
connection.sendall(la.inv(latvecs))
connection.sendall(np.int32(len(coords)))
connection.sendall(coords)
connection.sendall('GETFORCE ')
# needs work:
buf = receive_all(connection, 12)
if (buf != 'FORCEREADY '):
raise ValueError('Unexpected value of "GETFORCE": "%s"!' % buf)
# expecting energy and number of atoms
buf = receive_all(connection, 12)
unpacked_data = struct.unpack('di', buf)
print(unpacked_data)
# forces
buf = receive_all(connection, len(coords) * 3 * 8)
frmat = '%i' % (3 * len(coords))
frmat += 'd'
unpacked_data = struct.unpack(frmat, buf)
print(unpacked_data)
# stress x lattive volume
buf = receive_all(connection, 9 * 8)
unpacked_data = struct.unpack('9d', buf)
print(unpacked_data)
# dummy '0' at the end of the data
buf = receive_all(connection, 4)
unpacked_data = struct.unpack('i', buf)
print(unpacked_data)
print("Requesting clean shutdown of DFTB+")
connection.sendall('EXIT ')
time.sleep(2)
connection.shutdown(socket.SHUT_RDWR)
connection.close()