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Fixed the input of f-state projectors from LOCPROJ

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This commit is contained in:
Oleg E. Peil 2015-12-03 14:19:08 +01:00
parent 3e19c3d7bb
commit 1bfacd3883
1 changed files with 4 additions and 4 deletions
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8
python/converters/plovasp/vaspio.py
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@ -185,7 +185,7 @@ class Plocar:
with projectors. with projectors.
""" """
orb_labels = ["s", "py", "pz", "px", "dxy", "dyz", "dz2", "dxz", "dx2-y2", orb_labels = ["s", "py", "pz", "px", "dxy", "dyz", "dz2", "dxz", "dx2-y2",
"fz3", "fxz2", "fyz2", "fz(x2-y2)", "fxyz", "fx(x2-3y2)", "fy(3x2-y2)"] "fy(3x2-y2)", "fxyz", "fyz2", "fz3", "fxz2", "fz(x2-y2)", "fx(x2-3y2)"]
def lm_to_l_m(lm): def lm_to_l_m(lm):
l = int(np.sqrt(lm)) l = int(np.sqrt(lm))
@ -207,9 +207,9 @@ class Plocar:
line = self.search_for(f, "^ *ISITE") line = self.search_for(f, "^ *ISITE")
ip = 0 ip = 0
while line: while line:
sline = line.split() sline = line.split(':')
isite = int(sline[1]) isite = int(sline[1].split()[0])
label = sline[-1] label = sline[-1].strip()
lm = orb_labels.index(label) lm = orb_labels.index(label)
l, m = lm_to_l_m(lm) l, m = lm_to_l_m(lm)
# ip_new = iproj_site * norb + il # ip_new = iproj_site * norb + il