From cc1170fc84c95f849f3c0fcdee2baa03b9f9a99b Mon Sep 17 00:00:00 2001
From: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
Date: Tue, 26 Oct 2021 11:51:30 +0200
Subject: [PATCH] bug fix: constraining fields not saved properly when using
torque constraints
---
source/common/torque.f90 | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/source/common/torque.f90 b/source/common/torque.f90
index 7c13b87be..bee67e8c6 100644
--- a/source/common/torque.f90
+++ b/source/common/torque.f90
@@ -264,9 +264,9 @@ contains
bfield%bfield_constr(iatom,:) = c_old - dot_product(c_old,magdir_old)*magdir_old - (magdir_it - dot_product(magdir_it,magdir_old)*magdir_old)*bfac
end if
if (t_inc%i_write>1) write(1337,'(" itscf, iatom, ibfield_constr, bfield_constr= ",3i4,100f16.8)') t_inc%i_iteration, iatom ,bfield%ibfield_constr , bfield%bfield_constr(iatom,:)
- ! MdSD: constraining fields
- bconstr(1:3) = bfield%bfield_constr(iatom,:)
end if
+ ! MdSD: constraining fields
+ bconstr(1:3) = bfield%bfield_constr(iatom,:)
!if(density%magmomentfixed == 6) then ! constraining fields
! temp2 = 0.d0
! do ilm=1,lmmax
--
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