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SO/SP error in reading pmat and oubwin files

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This commit is contained in:
Manuel 2019-06-14 11:08:12 -04:00
parent 10e0143413
commit 5bb1d34459
1 changed files with 8 additions and 8 deletions
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16
python/converters/wien2k_converter.py
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@ -519,12 +519,12 @@ class Wien2kConverter(ConverterTools):
# band_window: Contains the index of the lowest and highest band within the
# projected subspace (used by dmftproj) for each k-point.
if (SP == 0 or SO == 1):
if (SP == SO): # if SP and SO are both 1 or both 0
files = [self.bandwin_file]
elif SP == 1:
elif (SP == 1 and SO == 0): # SP but no SO
files = [self.bandwin_file + 'up', self.bandwin_file + 'dn']
else: # SO and SP can't both be 1
assert 0, "convert_misc_input: Reading oubwin error! Check SP and SO!"
else: # SP=0 and SO=1
assert 0, "convert_misc_input: Reading oubwin error! Check SP and SO, if SO=1 SP must be 1."
band_window = [None for isp in range(SP + 1 - SO)]
for isp, f in enumerate(files):
@ -640,12 +640,12 @@ class Wien2kConverter(ConverterTools):
# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
# and each k-point.
if (SP == 0 or SO == 1):
if (SP == SO): # if SP and SO are both 1 or both 0
files = [self.pmat_file]
elif SP == 1:
elif (SP == 1 and SO == 0): # SP but no SO
files = [self.pmat_file + 'up', self.pmat_file + 'dn']
else: # SO and SP can't both be 1
assert 0, "convert_transport_input: Reading velocity file error! Check SP and SO!"
else: # SP=0 and SO=1
assert 0, "convert_transport_input: Reading velocity file error! Check SP and SO, if SO=1 SP must be 1."
velocities_k = [[] for f in files]
band_window_optics = []