mirror of
https://github.com/triqs/dft_tools
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55 lines
1.5 KiB
Python
55 lines
1.5 KiB
Python
r"""
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vasp.main
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=========
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Main script of PLOVasp.
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Runs routines in proper order to generate and store PLOs.
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Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]
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"""
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import sys
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import vaspio
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from inpconf import ConfigParameters
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from elstruct import ElectronicStructure
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from plotools import generate_plo, output_as_text
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def generate_and_output_as_text(conf_filename, vasp_dir):
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"""
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Parse config file, process VASP data, and store as text.
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"""
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# Prepare input-file parameters
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pars = ConfigParameters(conf_filename, verbosity=0)
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pars.parse_input()
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# Read VASP data
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if 'efermi' in pars.general:
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efermi_required = False
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else:
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efermi_required = True
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vasp_data = vaspio.VaspData(vasp_dir, efermi_required=efermi_required)
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el_struct = ElectronicStructure(vasp_data)
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el_struct.debug_density_matrix()
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if 'efermi' in pars.general:
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el_struct.efermi = pars.general['efermi']
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# Generate and store PLOs
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pshells, pgroups = generate_plo(pars, el_struct)
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output_as_text(pars, el_struct, pshells, pgroups)
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if __name__ == '__main__':
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narg = len(sys.argv)
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if narg < 2:
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raise SystemExit(" Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]")
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else:
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filename = sys.argv[1]
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if narg > 2:
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vasp_dir = sys.argv[2]
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if vasp_dir[-1] != '/':
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vasp_dir += '/'
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else:
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vasp_dir = './'
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generate_and_output_as_text(filename, vasp_dir)
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