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Fixed the determination of parameter 'shell.ndim'

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Parameter 'ndim' of class 'ProjectedShell' was calculated
incorrectly, giving the value of 6 for a d-shell.
This commit is contained in:
Oleg E. Peil 2015-09-16 10:31:58 +02:00 committed by Michel Ferrero
parent 7256907c72
commit 529c7bc9d5
1 changed files with 1 additions and 2 deletions
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python/converters/vasp/python/plotools.py
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@ -278,10 +278,9 @@ class ProjectorShell:
self.lm1 = self.lorb**2
self.lm2 = (self.lorb+1)**2
self.ndim = self.lm2 - self.lm1
if self.tmatrix is None:
self.ndim = self.lm2 - self.lm1 + 1
self.ndim = self.lm2 - self.lm1
else:
# TODO: generalize this to a tmatrix for every ion
self.ndim = self.tmatrix.shape[0]