################################################################################
#
# 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"""
plovasp.converter
=================
PLOVASP is a tool to transform raw, non-normalized
projectors generated by VASP into normalized projectors
corresponding to user-defined projected localized orbitals (PLO).
Runs routines in proper order to generate and store PLOs.
Usage: python converter.py <conf-file> [<path-to-vasp-calculation>]
"""
import sys
from . import vaspio
from .inpconf import ConfigParameters
from .elstruct import ElectronicStructure
from .plotools import generate_plo, output_as_text
import logging
# Uncomment this to get extra output
#logging.basicConfig(level=logging.DEBUG)
# Main logger from which all other loggers should be inherited
main_log = logging.getLogger('plovasp')
main_log.propagate = False
handler = logging.StreamHandler(sys.stdout)
# formatter = logging.Formatter("[%(levelname)s]:[%(name)s]: %(message)s")
formatter = logging.Formatter("[%(levelname)s]: %(message)s")
handler.setFormatter(formatter)
main_log.addHandler(handler)
[docs]
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)
[docs]
def main():
"""
This function should not be called directly but via a bash script
'plovasp' invoking the main function as follows:
python -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()