From 0a5e7e2bd0efd4c8cc6af8c14ec17ad97cf46c3e Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Fri, 5 Nov 2021 19:10:32 +0100
Subject: [PATCH] Corrected sign for negative magnetic moments in output of
angle changes.
---
source/KKRnano/source/ProcessKKRresults_mod.F90 | 6 ++++--
1 file changed, 4 insertions(+), 2 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 62c197c39..2c63166ee 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1814,12 +1814,14 @@ module ProcessKKRresults_mod
end if
! Look for largest angle change of constraint atom
- ! Normalize moment to get direction before fixing
- newmoment = newmoment / sqrt(dot_product(newmoment, newmoment))
! Calculate local frame of reference direction
dir(1) = sin(theta_noco)*cos(phi_noco)
dir(2) = sin(theta_noco)*sin(phi_noco)
dir(3) = cos(theta_noco)
+ ! Normalize moment to get direction before fixing
+ newmoment = newmoment / sqrt(dot_product(newmoment, newmoment))
+ ! For negative moments, correct sign
+ newmoment = newmoment * sign(1., dot_product(newmoment, dir))
! Calculate change in angle
constr_angle_change = acos(dot_product(newmoment, dir))
if (constr_angle_change > max_constr_angle_change) then
--
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