# 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 SileVASP
from ..sile import add_sile, sile_fh_open
from sisl._array import arrayf
from sisl._internal import set_module
__all__ = ['doscarSileVASP']
@set_module("sisl.io.vasp")
class doscarSileVASP(SileVASP):
""" Density of states output """
[docs] @sile_fh_open(True)
def read_fermi_level(self):
r""" Query the Fermi-level contained in the file
Returns
-------
Ef : fermi-level of the system
"""
self.readline() # NIONS, NIONS, JOBPAR_, WDES%INCDIJ
self.readline() # AOMEGA, LATT_CUR%ANORM(1:3) *1e-10, POTIM * 1e-15
self.readline() # TEMP
self.readline() # ' CAR '
self.readline() # name
line = self.readline().split()
return float(line[3])
[docs] @sile_fh_open()
def read_data(self):
r""" Read DOS, as calculated and written by VASP
Returns
-------
E : numpy.ndarray
energy points (in eV)
DOS : numpy.ndarray
DOS points (in 1/eV)
"""
# read first line
self.readline() # NIONS, NIONS, JOBPAR_, WDES%INCDIJ
self.readline() # AOMEGA, LATT_CUR%ANORM(1:3) *1e-10, POTIM * 1e-15
self.readline() # TEMP
self.readline() # ' CAR '
self.readline() # name
line = self.readline().split()
Emax = float(line[0])
Emin = float(line[1])
NE = int(line[2])
Ef = float(line[3])
E = np.empty([NE], np.float32)
# Determine output
line = arrayf(self.readline().split())
ns = (len(line) - 1) // 2
DOS = np.empty([ns, NE], np.float32)
E[0] = line[0]
DOS[:, 0] = line[1:ns+1]
for ie in range(1, NE):
line = arrayf(self.readline().split())
E[ie] = line[0]
DOS[:, ie] = line[1:ns+1]
return E - Ef, DOS
add_sile('DOSCAR', doscarSileVASP, gzip=True)