From 753035ebddb07181ee1ea1357e886234eca57e76 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Mon, 1 Nov 2021 18:19:36 +0100
Subject: [PATCH] Introduced an input parameter for the mixing strength used to
converge the constraint magnetic fields.
The mixing is used for modes 2 and 3, so also for the torque based
method, different from KKRhost, which does not have a mixing parameter
(different from 1) in that case.
---
source/KKRnano/source/ProcessKKRresults_mod.F90 | 4 ++--
source/KKRnano/source/bfield/torque.f90 | 11 ++++++-----
.../KKRnano/source/datastructures/InputParamsNew.txt | 2 ++
.../KKRnano/source/datastructures/InputParams_mod.F90 | 10 ++++++++++
4 files changed, 20 insertions(+), 7 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index bbcca6747..91a35435b 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -1042,8 +1042,8 @@ module ProcessKKRresults_mod
theta = calc%noco_data%theta_noco(atom_id)
phi = calc%noco_data%phi_noco(atom_id)
call constraining_fields_scf_cycle(calc%bfields(ila), fix_angle_mode, &
- theta, phi, params%itbfield0, params%itbfield1, &
- iter)
+ theta, phi, params%constr_bfield_mixing, &
+ params%itbfield0, params%itbfield1, iter)
end do
end subroutine
diff --git a/source/KKRnano/source/bfield/torque.f90 b/source/KKRnano/source/bfield/torque.f90
index df2e77681..660bf8ef6 100644
--- a/source/KKRnano/source/bfield/torque.f90
+++ b/source/KKRnano/source/bfield/torque.f90
@@ -150,15 +150,15 @@ contains
!> Based on the torque and magnetic moment calculated together with the
!> densities and saved in the bfield_data type.
subroutine constraining_fields_scf_cycle(bfield, constr_mode, theta, phi, &
- itscf0, itscf1, iteration)
+ constr_bfield_mixing, itscf0, itscf1, &
+ iteration)
type(bfield_data), intent(inout) :: bfield !! Information on the magnetic field
integer, intent(in) :: constr_mode !! Mode of the constraining field self-consistency
double precision, intent(in) :: theta, phi !! Angles of the (old) magnetic moment
+ double precision, intent(in) :: constr_bfield_mixing !! Mixing param for the constr bfields
integer, intent(in) :: itscf0, itscf1 !! Apply magnetic fields between these iterations
integer, intent(in) :: iteration !! Current iteration
- double precision, parameter :: constraint_bfields_mixing_parameter = 0.03
-
double precision, dimension(3) :: dir, mag_mom_dir
double precision, dimension(3) :: old_b_constr
double precision :: mag_mom_len
@@ -179,11 +179,12 @@ contains
mag_mom_dir = bfield%mag_mom(:) / mag_mom_len
if (constr_mode == 3) then
- bfield%bfield_constr(:) = bfield%bfield_constr(:) - bfield%mag_torque(:) / mag_mom_len
+ bfield%bfield_constr(:) = bfield%bfield_constr(:) - &
+ (bfield%mag_torque(:) / mag_mom_len) * constr_bfield_mixing
else if (constr_mode == 2) then
old_b_constr = bfield%bfield_constr(:)
bfield%bfield_constr(:) = old_b_constr - dot_product(old_b_constr,dir)*dir - &
- (mag_mom_dir - dot_product(mag_mom_dir,dir)*dir)*constraint_bfields_mixing_parameter
+ (mag_mom_dir - dot_product(mag_mom_dir,dir)*dir)*constr_bfield_mixing
else
! There might be other modes that are calculated somewhere else
! (e.g. mode 1, which only fixes the direction by not changing the local
diff --git a/source/KKRnano/source/datastructures/InputParamsNew.txt b/source/KKRnano/source/datastructures/InputParamsNew.txt
index 14f919210..c204040f0 100644
--- a/source/KKRnano/source/datastructures/InputParamsNew.txt
+++ b/source/KKRnano/source/datastructures/InputParamsNew.txt
@@ -132,6 +132,8 @@ l external_bfield .FALSE.
l trans_bfield .FALSE.
### [bfields] apply magnetic field only in the muffin-tin (called lbfield_mt in KKRhost code)
l mt_bfield .FALSE.
+### [bfields] mixing parameter for the selfconsistency of the constraint magnetic fields
+d constr_bfield_mixing 0.03
### [bfields] start applying magnetic field at iteration (called ibfield_itscf0 in KKRhost code)
i itbfield0 0
### [bfields] stop applying magnetic field after iteration itscf1 (called ibfield_itscf1 in KKRhost code)
diff --git a/source/KKRnano/source/datastructures/InputParams_mod.F90 b/source/KKRnano/source/datastructures/InputParams_mod.F90
index a20d14824..84abbf7d3 100644
--- a/source/KKRnano/source/datastructures/InputParams_mod.F90
+++ b/source/KKRnano/source/datastructures/InputParams_mod.F90
@@ -82,6 +82,7 @@ module InputParams_mod
logical :: external_bfield
logical :: trans_bfield
logical :: mt_bfield
+ double precision :: constr_bfield_mixing
integer :: itbfield0
integer :: itbfield1
integer :: bfield_verbosity
@@ -681,6 +682,15 @@ integer function getValues(filename, self) result(ierror)
destroy_and_return
endif
+ ierror = getValue(cr, "constr_bfield_mixing", self%constr_bfield_mixing , def=0.03)
+ if (ierror == use_default) then
+ write(*,*) "WARNING: Bad/no value given for constr_bfield_mixing. Set constr_bfield_mixing to 0.03"
+ ierror = 0 ! ok, no error
+ elseif (ierror /= 0) then
+ write(*,*) "Bad/no value given for constr_bfield_mixing."
+ destroy_and_return
+ endif
+
ierror = getValue(cr, "itbfield0", self%itbfield0 , def=0)
if (ierror == use_default) then
write(*,*) "WARNING: Bad/no value given for itbfield0. Set itbfield0 to 0"
--
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