mirror of
https://github.com/triqs/dft_tools
synced 2024-06-28 16:12:36 +02:00
d794bfa0f5
Added function 'ctrl_ouput()' which stores data common for all correlated shells into a file '<basename>.ctrl'. At the moment, only a very basic header is output. The signature of 'plo_output()' is also modified to include an instance of class 'ElectronicStructre' containing important information on the lattice structure, Efermi, and k-points.
28 lines
802 B
Python
28 lines
802 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_ortho_plos, plo_output
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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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pshells, pgroups = generate_ortho_plos(pars, el_struct)
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plo_output(pars, el_struct, pshells, pgroups)
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