From 03ea26ec6f53a35e3c1bddcf9c0b5e464e4cc160 Mon Sep 17 00:00:00 2001 From: "Gernot J. Kraberger" Date: Tue, 19 Jul 2016 16:56:52 +0200 Subject: [PATCH] fixed density_matrix for spin-polarized input matrix dimension is spin-dependent --- python/sumk_dft.py | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 6729d2a4..2cf69b4a 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -867,13 +867,8 @@ class SumkDFT: ntoi = self.spin_names_to_ind[self.SO] spn = self.spin_block_names[self.SO] - unchangedsize = all( - [self.n_orbitals[ik, ntoi[sp]] == self.n_orbitals[0, ntoi[sp]] for sp in spn]) - if unchangedsize: - dim = self.n_orbitals[0, ntoi[sp]] - else: - dim = self.n_orbitals[ik, ntoi[sp]] - MMat = [numpy.zeros([dim, dim], numpy.complex_) for sp in spn] + dims = {sp:self.n_orbitals[ik, ntoi[sp]] for sp in spn} + MMat = [numpy.zeros([dims[sp], dims[sp]], numpy.complex_) for sp in spn] for isp, sp in enumerate(spn): ind = ntoi[sp]