From 9bac476c5f032fd636f9bce7867bef9150c8b5f1 Mon Sep 17 00:00:00 2001 From: Hermann Schnait Date: Mon, 7 Mar 2022 16:40:08 +0100 Subject: [PATCH] Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) --- python/triqs_dft_tools/sumk_dft.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/python/triqs_dft_tools/sumk_dft.py b/python/triqs_dft_tools/sumk_dft.py index 18f96da9..9ec823dd 100644 --- a/python/triqs_dft_tools/sumk_dft.py +++ b/python/triqs_dft_tools/sumk_dft.py @@ -1801,8 +1801,12 @@ class SumkDFT(object): for icrsh in range(self.n_corr_shells): for bname, gf in sigma_minus_dc[icrsh]: # Transform dc_imp to global coordinate system - dccont = numpy.dot(self.rot_mat[icrsh], numpy.dot(self.dc_imp[icrsh][ - bname], self.rot_mat[icrsh].conjugate().transpose())) + if self.use_rotations: + dccont = numpy.dot(self.rot_mat[icrsh], numpy.dot(self.dc_imp[icrsh][ + bname], self.rot_mat[icrsh].conjugate().transpose())) + else: + dccont = self.dc_imp[icrsh][bname] + sigma_minus_dc[icrsh][bname] -= dccont return sigma_minus_dc