# This Source Code Form is subject to the terms of the Mozilla Public
# License, v. 2.0. If a copy of the MPL was not distributed with this
# file, You can obtain one at https://mozilla.org/MPL/2.0/.
import numpy as np
from ..sile import add_sile, sile_fh_open, sile_raise_write
from .sile import SileSiesta
from sisl._internal import set_module
__all__ = ['faSileSiesta']
@set_module("sisl.io.siesta")
class faSileSiesta(SileSiesta):
""" Forces file """
[docs] @sile_fh_open()
def read_force(self):
""" Reads the forces from the file """
na = int(self.readline())
f = np.empty([na, 3], np.float64)
for ia in range(na):
f[ia, :] = list(map(float, self.readline().split()[1:]))
# Units are already eV / Ang
return f
[docs] @sile_fh_open()
def write_force(self, f, fmt='.9e'):
""" Write forces to file
Parameters
----------
fmt : str, optional
precision of written forces
"""
sile_raise_write(self)
na = len(f)
self._write(f'{na}\n')
_fmt = ('{:d}' + (' {:' + fmt + '}') * 3) + '\n'
for ia in range(na):
self._write(_fmt.format(ia + 1, *f[ia, :]))
# Short-cut
read_data = read_force
write_data = write_force
add_sile('FA', faSileSiesta, gzip=True)
add_sile('FAC', faSileSiesta, gzip=True)
add_sile('TSFA', faSileSiesta, gzip=True)
add_sile('TSFAC', faSileSiesta, gzip=True)