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Fixed some errors introduced in the previous commit

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This commit is contained in:
Oleg E. Peil 2015-11-19 14:56:34 +01:00
parent 72d030c5c5
commit 81825fcdf2
1 changed files with 4 additions and 1 deletions
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5
python/vasp/proj_group.py
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@ -100,7 +100,8 @@ class ProjectorGroup:
block_maps, ndim = self.get_block_matrix_map() block_maps, ndim = self.get_block_matrix_map()
p_mat = np.zeros((ndim, nb_max), dtype=np.complex128) _, ns, nk, _, _ = self.shells[0].proj_win.shape
p_mat = np.zeros((ndim, self.nb_max), dtype=np.complex128)
# Note that 'ns' and 'nk' are the same for all shells # Note that 'ns' and 'nk' are the same for all shells
for isp in xrange(ns): for isp in xrange(ns):
for ik in xrange(nk): for ik in xrange(nk):
@ -111,6 +112,7 @@ class ProjectorGroup:
for ibl, block in enumerate(bl_map): for ibl, block in enumerate(bl_map):
i1, i2 = block['bmat_range'] i1, i2 = block['bmat_range']
ish, ion = block['shell_ion'] ish, ion = block['shell_ion']
nlm = i2 - i1 + 1
shell = self.shells[ish] shell = self.shells[ish]
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb] p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
# Now orthogonalize the obtained block projector # Now orthogonalize the obtained block projector
@ -120,6 +122,7 @@ class ProjectorGroup:
for ibl, block in enumerate(bl_map): for ibl, block in enumerate(bl_map):
i1, i2 = block['bmat_range'] i1, i2 = block['bmat_range']
ish, ion = block['shell_ion'] ish, ion = block['shell_ion']
nlm = i2 - i1 + 1
shell = self.shells[ish] shell = self.shells[ish]
shell.proj_win[ion, isp, ik, :nlm, :nb] = p_orth[i1:i2, :nb] shell.proj_win[ion, isp, ik, :nlm, :nb] = p_orth[i1:i2, :nb]