From dfcc56696df7f24c61946f639c767581499f7131 Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Tue, 18 May 2021 11:05:11 +0200
Subject: [PATCH] Add output forsum of x,y,z moments in unit cell in
noncollinear mode
---
source/KKRnano/source/ProcessKKRresults_mod.F90 | 12 ++++++++++++
1 file changed, 12 insertions(+)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index a9a84435d..43a67fb69 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1538,6 +1538,9 @@ module ProcessKKRresults_mod
double precision moment_x !NOCO
double precision moment_y !NOCO
double precision moment_z !NOCO
+ double precision sum_moment_x !NOCO
+ double precision sum_moment_y !NOCO
+ double precision sum_moment_z !NOCO
double precision max_delta_theta !NOCO
double precision max_delta_phi !NOCO
double precision max_delta_angle !NOCO
@@ -1578,6 +1581,9 @@ module ProcessKKRresults_mod
if (korbit == 1) open(14,file='nonco_moment_out.txt',form='formatted') ! NOCO
! moments output
+ sum_moment_x = 0.0d0
+ sum_moment_y = 0.0d0
+ sum_moment_z = 0.0d0
do i1 = 1, natoms
if (npol == 0) then
read(71, rec=i1) qc,catom,charge,ecore,muorb,phi_noco,theta_noco,phi_noco_old,theta_noco_old,angle_fixed, &
@@ -1619,8 +1625,14 @@ module ProcessKKRresults_mod
theta_noco/(2.0D0*PI)*360.0D0, &
phi_noco/(2.0D0*PI)*360.0D0, &
angle_fixed
+ sum_moment_x = sum_moment_x + moment_x
+ sum_moment_y = sum_moment_y + moment_y
+ sum_moment_z = sum_moment_z + moment_z
endif
enddo ! i1
+ if (korbit == 1) then ! NOCO
+ write(14,"(3f12.5)") sum_moment_x, sum_moment_y, sum_moment_z
+ endif
if (korbit == 1) close(13)
if (korbit == 1) close(14)
--
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