mirror of
https://github.com/triqs/dft_tools
synced 2024-11-14 18:13:49 +01:00
89 lines
2.7 KiB
Python
89 lines
2.7 KiB
Python
|
|
################################################################################
|
|
#
|
|
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
#
|
|
# Copyright (C) 2011 by M. Ferrero, O. Parcollet
|
|
#
|
|
# DFT tools: Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
|
#
|
|
# PLOVasp: Copyright (C) 2015 by O. E. Peil
|
|
#
|
|
# TRIQS is free software: you can redistribute it and/or modify it under the
|
|
# terms of the GNU General Public License as published by the Free Software
|
|
# Foundation, either version 3 of the License, or (at your option) any later
|
|
# version.
|
|
#
|
|
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
|
# details.
|
|
#
|
|
# You should have received a copy of the GNU General Public License along with
|
|
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
#
|
|
################################################################################
|
|
r"""
|
|
vasp.main
|
|
=========
|
|
|
|
Main script of PLOVasp.
|
|
|
|
Runs routines in proper order to generate and store PLOs.
|
|
|
|
Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]
|
|
"""
|
|
import sys
|
|
import vaspio
|
|
from inpconf import ConfigParameters
|
|
from elstruct import ElectronicStructure
|
|
from plotools import generate_plo, output_as_text
|
|
|
|
def generate_and_output_as_text(conf_filename, vasp_dir):
|
|
"""
|
|
Parse config file, process VASP data, and store as text.
|
|
"""
|
|
# Prepare input-file parameters
|
|
pars = ConfigParameters(conf_filename, verbosity=0)
|
|
pars.parse_input()
|
|
|
|
# Read VASP data
|
|
if 'efermi' in pars.general:
|
|
efermi_required = False
|
|
else:
|
|
efermi_required = True
|
|
vasp_data = vaspio.VaspData(vasp_dir, efermi_required=efermi_required)
|
|
el_struct = ElectronicStructure(vasp_data)
|
|
el_struct.debug_density_matrix()
|
|
if 'efermi' in pars.general:
|
|
el_struct.efermi = pars.general['efermi']
|
|
|
|
# Generate and store PLOs
|
|
pshells, pgroups = generate_plo(pars, el_struct)
|
|
output_as_text(pars, el_struct, pshells, pgroups)
|
|
|
|
def main():
|
|
"""
|
|
This function should not be called directly but via a bash script
|
|
'plovasp' invoking the main function as follows:
|
|
|
|
pytriqs -m applications.dft.converters.plovasp.converter $@
|
|
"""
|
|
narg = len(sys.argv)
|
|
if narg < 2:
|
|
raise SystemExit(" Usage: plovasp <conf-file> [<path-to-vasp-calcultaion>]")
|
|
else:
|
|
filename = sys.argv[1]
|
|
if narg > 2:
|
|
vasp_dir = sys.argv[2]
|
|
if vasp_dir[-1] != '/':
|
|
vasp_dir += '/'
|
|
else:
|
|
vasp_dir = './'
|
|
|
|
generate_and_output_as_text(filename, vasp_dir)
|
|
|
|
if __name__ == '__main__':
|
|
main()
|
|
|