LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +01:00
Code Issues Releases Wiki Activity

wien2k_converter: read up or dn pmat and oubwin file if SO=1

Browse Source
This commit is contained in:
Manuel 2019-06-26 14:19:18 -04:00
parent 7946e548a2
commit f0f998616e
1 changed files with 18 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
python/converters/wien2k_converter.py
View File

@ -519,10 +519,17 @@ 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 and SO == 0): # if SP and SO are both 0
if (SP == 0 and SO == 0): # read .oubwin file
files = [self.bandwin_file]
elif (SP == 1): # SP = 1
elif (SP == 1 and SO == 0): # read .oubwinup and .oubwindn
files = [self.bandwin_file + 'up', self.bandwin_file + 'dn']
elif (SP == 1 and SO == 1): # read either .oubwinup or .oubwindn
if os.path.exists(self.bandwin_file + 'up'):
files = [self.bandwin_file + 'up']
elif os.path.exists(self.bandwin_file + 'dn'):
files = [self.bandwin_file + 'dn']
else:
assert 0, "convert_misc_input: If SO and SP are 1 provide either .oubwinup or .oubwindn file"
else:
assert 0, "convert_misc_input: Reading oubwin error! Check SP and SO, if SO=1 SP must be 1."
@ -640,10 +647,17 @@ class Wien2kConverter(ConverterTools):
# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
# and each k-point.
if (SP == 0 and SO == 0): # if SP and SO are both 0
if (SP == 0 and SO == 0): # read .pmat file
files = [self.pmat_file]
elif (SP == 1): # SP = 1
elif (SP == 1 and SO == 0): # read .pmatup and pmatdn
files = [self.pmat_file + 'up', self.pmat_file + 'dn']
elif (SP == 1 and SO == 1): # read either .pmatup or .pmatdn
if os.path.exists(self.pmat_file + 'up'):
files = [self.pmat_file + 'up']
elif os.path.exists(self.pmat_file + 'dn'):
files = [self.pmat_file + 'dn']
else:
assert 0, "convert_transport_input: If SO and SP are 1 provide either .pmatup or .pmatdn file"
else:
assert 0, "convert_transport_input: Reading velocity file error! Check SP and SO, if SO=1 SP must be 1."