3
0
mirror of https://github.com/triqs/dft_tools synced 2024-06-16 02:05:35 +02:00
dft_tools/python/converters/plovasp/main.py
2015-11-27 10:48:15 +01:00

42 lines
1.1 KiB
Python

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
if __name__ == '__main__':
narg = len(sys.argv)
if narg < 2:
raise SystemExit(" Usage: python main.py <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 = './'
# Prepare input-file parameters
pars = ConfigParameters(filename, verbosity=0)
pars.parse_input()
# Read VASP data
vasp_data = vaspio.VaspData(vasp_dir)
el_struct = ElectronicStructure(vasp_data)
el_struct.debug_density_matrix()
# Generate and store PLOs
pshells, pgroups = generate_plo(pars, el_struct)
output_as_text(pars, el_struct, pshells, pgroups)