# 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/.
from __future__ import annotations
import numpy as np
from sisl._internal import set_module
from ..sile import add_sile, sile_fh_open, sile_raise_write
from .sile import SileSiesta
__all__ = ["faSileSiesta"]
@set_module("sisl.io.siesta")
class faSileSiesta(SileSiesta):
"""Forces file"""
[docs]
@sile_fh_open()
def read_force(self) -> np.ndarray:
"""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: str = ".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)