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https://github.com/triqs/dft_tools
synced 2024-08-29 07:22:01 +02:00
Added output of the header of a PLO-group file
The basic header for PLO-group file (now called '<basename>.pg<Ng>') is implemented. Also, fixed the wrong imported function name in 'main.py'.
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@ -3,7 +3,7 @@ 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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from plotools import generate_ortho_plos, output_as_text
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if __name__ == '__main__':
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narg = len(sys.argv)
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@ -24,4 +24,5 @@ if __name__ == '__main__':
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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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output_to_ascii(pars, el_struct, pshells, pgroups)
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output_as_text(pars, el_struct, pshells, pgroups)
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@ -258,6 +258,12 @@ class ProjectorShell:
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self.lm1 = self.lorb**2
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self.lm2 = (self.lorb+1)**2
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if self.tmatrix is None:
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self.ndim = self.lm2 - self.lm1 + 1
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else:
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# TODO: generalize this to a tmatrix for every ion
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self.ndim = self.tmatrix.shape[0]
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# Pre-select a subset of projectors (this should be an array view => no memory is wasted)
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# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
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# This should perhaps be done right after the projector array is read from PLOCAR
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@ -444,7 +450,34 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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...
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"""
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pass
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for ig, pgroup in enumerate(pgroups):
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plo_fname = conf_pars.general['basename'] + '.pg%i'%(ig + 1)
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print " Storing PLO-group file '%s'..."%(plo_fname)
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head_dict = {}
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head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
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head_dict['nb_max'] = pgroup.nb_max
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head_shells = []
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for shell in pgroup.shells:
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sh_dict = {}
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sh_dict['lorb'] = shell.lorb
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sh_dict['ndim'] = shell.ndim
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# Convert ion indices from the internal representation (starting from 0)
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# to conventional VASP representation (starting from 1)
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ion_output = [io + 1 for io in shell.ion_list]
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sh_dict['ion_list'] = ion_output
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# TODO: add the output of transformation matrices
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head_shells.append(sh_dict)
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head_dict['shells'] = head_shells
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header = json.dumps(head_dict, indent=4, separators=(',', ': '))
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with open(plo_fname, 'wt') as f:
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f.write(header + "\n")
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################################################################################
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#
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@ -455,6 +488,6 @@ def output_as_text(pars, el_struct, pshells, pgroups):
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"""
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Output all information necessary for the converter as text files.
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"""
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ctrl_output(conf_pars, el_struct, len(pgroups))
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plo_output(conf_pars, el_struct, pshells, pgroups):
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ctrl_output(pars, el_struct, len(pgroups))
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plo_output(pars, el_struct, pshells, pgroups)
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