mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 12:23:41 +01:00
89 lines
2.7 KiB
Python
89 lines
2.7 KiB
Python
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Ferrero, O. Parcollet
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#
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# DFT tools: Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# PLOVasp: Copyright (C) 2015 by O. E. Peil
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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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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def main():
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"""
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This function should not be called directly but via a bash script
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'plovasp' invoking the main function as follows:
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python -m applications.dft.converters.plovasp.converter $@
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"""
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narg = len(sys.argv)
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if narg < 2:
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raise SystemExit(" Usage: plovasp <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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if __name__ == '__main__':
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main()
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