mirror of
https://github.com/triqs/dft_tools
synced 2024-11-15 02:23:49 +01:00
54b9857aa5
The new method in ElectronicStructure allows one to output denisty and overlap matrices originating from the raw projectors read from PROJCAR (LOCPROJ). This output is mainly intended for debug purposes.
29 lines
833 B
Python
29 lines
833 B
Python
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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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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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pars = ConfigParameters(filename, verbosity=0)
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pars.parse_input()
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vasp_data = vaspio.VaspData(vasp_dir)
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el_struct = ElectronicStructure(vasp_data)
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el_struct.debug_density_matrix()
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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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