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https://github.com/triqs/dft_tools
synced 2024-08-28 23:12:02 +02:00
Fixed imports in vasp_converter
Import of 'json' is fixed to conform python distributions without 'simplejson'. Also, the full path is used for 'converter_tools' for the moment while 'vasp_converter' is not part of 'dft_tools'.
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@ -23,9 +23,12 @@
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from types import *
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from types import *
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import numpy
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import numpy
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from pytriqs.archive import *
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from pytriqs.archive import *
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from converter_tools import *
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from pytriqs.applications.dft.converters.converter_tools import *
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import os.path
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import os.path
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import simplejson as json
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try:
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import simplejson as json
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except ImportError:
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import json
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#from plotools import ProjectorGroup, ProjectorShell
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#from plotools import ProjectorGroup, ProjectorShell
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class VaspConverter(ConverterTools):
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class VaspConverter(ConverterTools):
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@ -55,7 +58,6 @@ class VaspConverter(ConverterTools):
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self.bands_subgrp = bands_subgrp
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self.bands_subgrp = bands_subgrp
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self.misc_subgrp = misc_subgrp
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self.misc_subgrp = misc_subgrp
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self.transp_subgrp = transp_subgrp
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self.transp_subgrp = transp_subgrp
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self.fortran_to_replace = {'D':'E'}
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# Checks if h5 file is there and repacks it if wanted:
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# Checks if h5 file is there and repacks it if wanted:
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if (os.path.exists(self.hdf_file) and repacking):
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if (os.path.exists(self.hdf_file) and repacking):
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@ -95,7 +97,7 @@ class VaspConverter(ConverterTools):
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Reads the input files, and stores the data in the HDFfile
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Reads the input files, and stores the data in the HDFfile
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"""
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"""
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energy_unit = 1.0 # VASP interface always uses eV
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energy_unit = 1.0 # VASP interface always uses eV
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k_dep_projection = 1
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k_dep_projection = 1
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# Symmetries are switched off for the moment
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# Symmetries are switched off for the moment
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# TODO: implement symmetries
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# TODO: implement symmetries
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symm_op = 0 # Use symmetry groups for the k-sum
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symm_op = 0 # Use symmetry groups for the k-sum
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@ -503,7 +505,7 @@ class VaspConverter(ConverterTools):
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proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
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proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
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hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
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hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
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# Grab the H
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# Grab the H
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# we use now the convention of a DIAGONAL Hamiltonian!!!!
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# we use now the convention of a DIAGONAL Hamiltonian!!!!
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for isp in range(self.n_spin_blocs):
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for isp in range(self.n_spin_blocs):
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@ -540,7 +542,7 @@ class VaspConverter(ConverterTools):
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# Save it to the HDF:
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# Save it to the HDF:
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ar = HDFArchive(self.hdf_file,'a')
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ar = HDFArchive(self.hdf_file,'a')
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if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp)
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if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp)
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# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
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# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
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things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_all']
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things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_all']
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for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
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for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
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@ -562,7 +564,7 @@ class VaspConverter(ConverterTools):
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# band_window: Contains the index of the lowest and highest band within the
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# band_window: Contains the index of the lowest and highest band within the
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# projected subspace (used by dmftproj) for each k-point.
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# projected subspace (used by dmftproj) for each k-point.
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if (SP == 0 or SO == 1):
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if (SP == 0 or SO == 1):
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files = [self.bandwin_file]
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files = [self.bandwin_file]
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elif SP == 1:
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elif SP == 1:
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files = [self.bandwin_file+'up', self.bandwin_file+'dn']
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files = [self.bandwin_file+'up', self.bandwin_file+'dn']
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@ -666,7 +668,7 @@ class VaspConverter(ConverterTools):
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# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
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# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
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# and each k-point.
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# and each k-point.
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if (SP == 0 or SO == 1):
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if (SP == 0 or SO == 1):
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files = [self.pmat_file]
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files = [self.pmat_file]
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elif SP == 1:
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elif SP == 1:
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files = [self.pmat_file+'up', self.pmat_file+'dn']
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files = [self.pmat_file+'up', self.pmat_file+'dn']
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