From c3b76e9f27c25cc3e2c81dbe376376d071c53879 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Tue, 26 Oct 2021 13:03:37 +0200
Subject: [PATCH] Fixing a but I introduced for collinear calculations.
As some calculations use the muffin tin index (of the new mesh),
this was calculated in calculateDensities in ProcessKKRresults_mod,
so before checking if a nonco calculation is done. However, in a
collinear calculation, the pointer to the new mesh is not associated,
which gave an error in that case.
---
source/KKRnano/source/ProcessKKRresults_mod.F90 | 13 ++++++++++++-
1 file changed, 12 insertions(+), 1 deletion(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index ac3e854de..1db41ee5e 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -454,6 +454,7 @@ module ProcessKKRresults_mod
double precision :: CHRGSEMICORE !< total semicore charge over all atoms
double precision :: fsemicore_in
integer :: ila, r1fu
+ integer :: imt ! muffin tin index
integer :: num_local_atoms
double complex, allocatable :: prefactors(:) ! for Morgan charge test only
@@ -506,6 +507,16 @@ module ProcessKKRresults_mod
energies => getEnergies(calc, ila)
ldau_data => getLDAUData(calc, ila)
atom_id = calc%atom_ids(ila) ! get global atom_id from local index
+
+ if (dims%korbit == 1) then
+ imt = get_muffin_tin_index(atomdata%chebmesh_ptr)
+ else
+ ! At the moment, the muffin tin index is used in RHOVAL_wrapper only for
+ ! noncollinear magnetic fields, so only for korbit==1. Thus, the value
+ ! assigned here is not used. However, if that changes at some point,
+ ! I think this value is what you'd expect
+ imt = calc%mesh_a(ila)%imt
+ end if
!------------------------------------------------------------------------------
! has to be done after Lloyd
@@ -523,7 +534,7 @@ module ProcessKKRresults_mod
calc%noco_data%angle_fix_mode(atom_id), calc%noco_data%moment_x(atom_id), &
calc%noco_data%moment_y(atom_id), calc%noco_data%moment_z(atom_id), &
densities%muorb, densities%iemxd, params, calc%bfields(ila), &
- get_muffin_tin_index(atomdata%chebmesh_ptr), iter)
+ imt, iter)
! LDAU
if (ldau_data%LDAU .and. ldau_data%NLDAU >= 1) then
--
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