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dft_tools
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Fix for minor bug, changes in transport test

This commit is contained in:
Manuel Zingl 2015-01-27 20:32:50 +01:00
parent fc742ffa3d
commit e0509ab741
4 changed files with 5 additions and 2 deletions
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2
python/converters/wien2k_converter.py
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@ -403,7 +403,7 @@ class Wien2kConverter(ConverterTools):
if not os.path.exists(f) : raise IOError, "convert_transport_input: File %s does not exist" %f
print "Reading input from %s..."%f,
R = ConverterTools.read_fortran_file(self, f, {'D':'E','(':'',')':'',',':''})
R = ConverterTools.read_fortran_file(self, f, {'D':'E','(':'',')':'',',':' '})
band_window_optics_isp = []
for ik in xrange(n_k):
R.next()

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test/SrVO3_Sigma.h5
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test/srvo3_transp.output.h5
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5
test/srvo3_transp.py
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@ -33,8 +33,10 @@ Converter.convert_transport_input()
SK = SumkDFTTools(hdf_file='SrVO3.h5', use_dft_blocks=True)
ar = HDFArchive('SrVO3_Sigma.h5', 'a')
Sigma = ar['dmft_transp_output']['Sigma_w']
Sigma = ar['dmft_transp_input']['Sigma_w']
SK.put_Sigma(Sigma_imp = [Sigma])
SK.chemical_potential = ar['dmft_transp_input']['chemical_potential']
SK.dc_imp = ar['dmft_transp_input']['dc_imp']
del ar
SK.transport_distribution(directions=['xx'], broadening=0.0, energy_window=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, with_Sigma=True)
@ -43,3 +45,4 @@ SK.transport_distribution(directions=['xx'], broadening=0.0, energy_window=[-0.3
SK.conductivity_and_seebeck(beta=beta)
SK.hdf_file = 'srvo3_transp.output.h5'
SK.save(['seebeck','optic_cond'])