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Fix default value of filename in calc_density_correction

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This commit is contained in:
Gernot J. Kraberger 2017-10-24 09:49:54 +02:00 committed by Gernot Kraberger
parent d181378115
commit 78b8b1d0ee
1 changed files with 4 additions and 4 deletions
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6
python/sumk_dft.py
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@ -1362,15 +1362,15 @@ class SumkDFT(object):
"""
assert dm_type in ('vasp', 'wien2k'), "'dm_type' must be either 'vasp' or 'wienk'"
assert type(filename) == StringType, ("calc_density_correction: "
"filename has to be a string!")
if filename is None:
if dm_type == 'wien2k':
filename = 'dens_mat.dat'
elif dm_type == 'vasp':
filename = 'GAMMA'
assert type(filename) == StringType, ("calc_density_correction: "
"filename has to be a string!")
ntoi = self.spin_names_to_ind[self.SO]
spn = self.spin_block_names[self.SO]
dens = {sp: 0.0 for sp in spn}