From 81825fcdf2dda177d4881d038471c51fce756a56 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 19 Nov 2015 14:56:34 +0100 Subject: [PATCH] Fixed some errors introduced in the previous commit --- python/vasp/proj_group.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/python/vasp/proj_group.py b/python/vasp/proj_group.py index 14b7bbc9..dc95b41d 100644 --- a/python/vasp/proj_group.py +++ b/python/vasp/proj_group.py @@ -100,7 +100,8 @@ class ProjectorGroup: 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 for isp in xrange(ns): for ik in xrange(nk): @@ -111,6 +112,7 @@ class ProjectorGroup: for ibl, block in enumerate(bl_map): i1, i2 = block['bmat_range'] ish, ion = block['shell_ion'] + nlm = i2 - i1 + 1 shell = self.shells[ish] p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb] # Now orthogonalize the obtained block projector @@ -120,6 +122,7 @@ class ProjectorGroup: for ibl, block in enumerate(bl_map): i1, i2 = block['bmat_range'] ish, ion = block['shell_ion'] + nlm = i2 - i1 + 1 shell = self.shells[ish] shell.proj_win[ion, isp, ik, :nlm, :nb] = p_orth[i1:i2, :nb]