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dft_tools
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Fixes a bug when reading case.oubwin 

Code does not crash anymore if number of k-points differ
    in case.oubwin and case.klist. Added a warning.
This commit is contained in:
Priyanka Seth 2015-07-07 15:26:04 +02:00 committed by Manuel Zingl
parent 60c6466ace
commit 335dee2042
1 changed files with 9 additions and 5 deletions
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14
python/converters/wien2k_converter.py
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@ -464,16 +464,20 @@ class Wien2kConverter(ConverterTools):
elif SP == 1:
files = [self.bandwin_file+'up', self.bandwin_file+'dn']
else: # SO and SP can't both be 1
assert 0, "convert_misc_input: Reding oubwin error! Check SP and SO!"
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
assert 0, "convert_misc_input: Reading oubwin error! Check SP and SO!"
band_window = [None for isp in range(SP + 1 - SO)]
for isp, f in enumerate(files):
if os.path.exists(f):
mpi.report("Reading input from %s..."%f)
R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
R.next()
n_k_oubwin = int(R.next())
if (n_k_oubwin != n_k):
mpi.report("convert_misc_input : WARNING : n_k in case.oubwin is different from n_k in case.klist")
assert int(R.next()) == SO, "convert_misc_input: SO is inconsistent in oubwin file!"
for ik in xrange(n_k):
band_window[isp] = numpy.zeros((n_k_oubwin, 2), dtype=int)
for ik in xrange(n_k_oubwin):
R.next()
band_window[isp][ik,0] = R.next() # lowest band
band_window[isp][ik,1] = R.next() # highest band