From 729fb8296c3b57ca503cabb02c4f1b4a61831930 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Mon, 11 Oct 2021 16:06:00 +0200
Subject: [PATCH] Added bfield to potential where it should be needed.
Calls to add_bfield() whereever the spin-orbit hamiltonian is added to the potential.
Adjusted arguments to the surrounding subroutines and dependencies in the Makefile.
I had to move two subroutines from NonCollinearMagnetism_mod.F90 to a separate
module in NonCollinearMagnetism_Helpers_mod.F90 to avoid circular dependencies.
(They did not change apart from that move.)
---
source/KKRnano/source/Makefile | 5 +-
.../NonCollinearMagnetism_Helpers_mod.F90 | 129 +++++++++++++
.../source/NonCollinearMagnetism_mod.F90 | 169 +++++-------------
.../KKRnano/source/ProcessKKRresults_mod.F90 | 2 +-
.../source/ScatteringCalculation_mod.F90 | 7 +-
source/KKRnano/source/bfield/bfield.f90 | 2 +-
source/KKRnano/source/wrappers_mod.F90 | 14 +-
7 files changed, 193 insertions(+), 135 deletions(-)
create mode 100644 source/KKRnano/source/NonCollinearMagnetism_Helpers_mod.F90
diff --git a/source/KKRnano/source/Makefile b/source/KKRnano/source/Makefile
index dd88823bf..20f27ba95 100644
--- a/source/KKRnano/source/Makefile
+++ b/source/KKRnano/source/Makefile
@@ -504,7 +504,7 @@ ConfigReader_mod.o: ConfigReaderDictionary_mod.o
KKROperator_mod.o: Truncation_mod.o ClusterInfo_mod.o fillKKRMatrix_mod.o SparseMatrixDescription_mod.o bsrmm_mod.o
Lloyd0_new_mod.o: BasisAtom_mod.o RadialMeshData_mod.o ShapefunData_mod.o EnergyMesh_mod.o LDAUData_mod.o GauntCoefficients_mod.o ValenceDensity_mod.o
ClusterInfo_mod.o: Statistics_mod.o TruncationZone_mod.o RefCluster_mod.o two_sided_comm_mod.o ExchangeTable_mod.o
-ScatteringCalculation_mod.o: KKRnanoParallel_mod.o Constants_mod.o SingleSiteRef_mod.o arraytest2_mod.o Logging_mod.o InputParams_mod.o TruncationZone_mod.o wrappers_mod.o Main2Arrays_mod.o KKRnano_Comm_mod.o jij_calc_mod.o BCPOperator_mod.o LDAUData_mod.o one_sided_comm_mod.o GauntCoefficients_mod.o InitialGuess_mod.o CalculationData_mod.o EBalanceHandler_mod.o EnergyMesh_mod.o KKROperator_mod.o BasisAtom_mod.o KKRresults_mod.o IterativeSolver_mod.o RefCluster_mod.o TimerMpi_mod.o DimParams_mod.o kloopz1_mod.o ClusterInfo_mod.o JijData_mod.o Truncation_mod.o two_sided_comm_mod.o ChebMeshData_mod.o NonCollinearMagnetism_mod.o
+ScatteringCalculation_mod.o: KKRnanoParallel_mod.o Constants_mod.o SingleSiteRef_mod.o arraytest2_mod.o Logging_mod.o InputParams_mod.o TruncationZone_mod.o wrappers_mod.o Main2Arrays_mod.o KKRnano_Comm_mod.o jij_calc_mod.o BCPOperator_mod.o LDAUData_mod.o one_sided_comm_mod.o GauntCoefficients_mod.o InitialGuess_mod.o CalculationData_mod.o EBalanceHandler_mod.o EnergyMesh_mod.o KKROperator_mod.o BasisAtom_mod.o KKRresults_mod.o IterativeSolver_mod.o RefCluster_mod.o TimerMpi_mod.o DimParams_mod.o kloopz1_mod.o ClusterInfo_mod.o JijData_mod.o Truncation_mod.o two_sided_comm_mod.o ChebMeshData_mod.o NonCollinearMagnetism_mod.o NonCollinearMagnetism_Helpers_mod.o
total_energy_mod.o: Quadrature_mod.o BasisAtom_mod.o RadialMeshData_mod.o ShapefunData_mod.o ShapeGauntCoefficients_mod.o
vxcgga.o: XCFunctionals_mod.o
KKRzero_mod.o: Exceptions_mod.o BrillouinZoneMesh_mod.o PositionReader_mod.o MadelungCalculator_mod.o Startb1_mod.o EnergyMesh_mod.o EnergyMeshHelpers_mod.o Lattice_mod.o BrillouinZone_mod.o ConfigReader_mod.o ConfigReaderDictionary_mod.o InputParams_mod.o Main2Arrays_mod.o DimParams_mod.o BasisAtom_mod.o ShapefunData_mod.o PotentialData_mod.o AtomicCoreData_mod.o RadialMeshData_mod.o ShapefunData_mod.o read_formatted_mod.o read_formatted_shapefun_mod.o ldauinfo_read.o ldaustart.o
@@ -561,8 +561,9 @@ bsrmm_mod.o: CacheOverlap_mod.o
CacheOverlap_mod.o:
ChebMeshData_mod.o: InputParams_mod.o RadialMeshData_mod.o
Truncation_mod.o: Logging_mod.o Exceptions_mod.o TruncationZone_mod.o
-NonCollinearMagnetism_mod.o: RadialMeshData_mod.o ChebMeshData_mod.o read_formatted_shapefun_mod.o
+NonCollinearMagnetism_mod.o: RadialMeshData_mod.o ChebMeshData_mod.o read_formatted_shapefun_mod.o NonCollinearMagnetism_Helpers_mod.o bfield.o
NonCollinearMagnetismData_mod.o: Exceptions_mod.o
vintras_new.o: SingleSiteHelpers_mod.o
+bfield.o: NonCollinearMagnetism_Helpers_mod.o
# DO NOT DELETE
diff --git a/source/KKRnano/source/NonCollinearMagnetism_Helpers_mod.F90 b/source/KKRnano/source/NonCollinearMagnetism_Helpers_mod.F90
new file mode 100644
index 000000000..79b183340
--- /dev/null
+++ b/source/KKRnano/source/NonCollinearMagnetism_Helpers_mod.F90
@@ -0,0 +1,129 @@
+module NonCollinearMagnetism_Helpers_mod
+
+ private
+ public :: rotatematrix, create_Umatrix
+
+ contains
+
+ subroutine rotatematrix(mat,theta,phi,lmmax,mode)
+ ! rotates a matrix in the local frame pointing in
+ ! the direction of phi and theta to the global frame
+ implicit none
+ !interface
+ double complex,intent(inout) :: mat(2*lmmax,2*lmmax)
+ double precision,intent(in) :: phi
+ double precision,intent(in) :: theta
+ integer :: lmmax
+ integer :: mode
+ !local
+ double complex :: Umat(2*lmmax,2*lmmax)
+ double complex :: Udeggamat(2*lmmax,2*lmmax)
+ double complex :: mattemp(2*lmmax,2*lmmax)
+ !double precision :: matmat_zmzm
+
+ !***********************************************************************
+ ! create the rotation matrix:
+ ! | cos(theta/2) exp(-i/2 phi) -sin(theta/2) exp(-i/2 phi) |
+ ! U= | |
+ ! | sin(theta/2) exp( i/2 phi) cos(theta/2) exp( i/2 phi) |
+ !
+ ! Udegga = transpose(complex conjug ( U ) )
+ !***********************************************************************
+
+
+ call create_Umatrix(theta,phi,lmmax,Umat,Udeggamat)
+ !***********************************************************************
+ ! calculate matrix in the global frame:
+ !
+ ! t_glob = U * t_loc * Udegga
+ !***********************************************************************
+
+
+ if (mode==0) then ! 'loc->glob'
+ call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),mat,2*lmmax,Udeggamat,2*lmmax,(0d0,0d0),mattemp,2*lmmax)
+ call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),Umat,2*lmmax,mattemp,2*lmmax,(0d0,0d0),mat,2*lmmax)
+ elseif (mode==1) then !'glob->loc'
+ call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),mat,2*lmmax,Umat,2*lmmax,(0d0,0d0),mattemp,2*lmmax)
+ call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),Udeggamat,2*lmmax,mattemp,2*lmmax,(0d0,0d0),mat,2*lmmax)
+ else
+ stop '[rotatematrix] mode not known'
+ end if
+ ! writE(324,'(5000F)') tmat
+ ! stop
+
+ end subroutine rotatematrix
+
+ subroutine create_Umatrix(theta,phi,lmmax,Umat,Udeggamat)
+ implicit none
+ !***********************************************************************
+ ! create the rotation matrix:
+ ! | cos(theta/2) exp(-i/2 phi) -sin(theta/2) exp(-i/2 phi) |
+ ! U= | |
+ ! | sin(theta/2) exp( i/2 phi) cos(theta/2) exp( i/2 phi) |
+ !
+ ! Udegga = transpose(complex conjug ( U ) )
+ !***********************************************************************double
+ !precision :: phi
+ !interface
+ double precision,intent(in) :: phi
+ double precision,intent(in) :: theta
+ integer,intent(in) :: lmmax
+ double complex,intent(out) :: Umat(2*lmmax,2*lmmax)
+ double complex,intent(out) :: Udeggamat(2*lmmax,2*lmmax)
+ !local
+ double complex :: Umat11,Umat12,Umat21,Umat22
+ double complex :: Udeggamat11,Udeggamat12,Udeggamat21,Udeggamat22
+ integer :: ival
+ double complex,parameter :: ci=(0.0D0,1.0D0)
+ character*25 :: spinmode
+
+ spinmode='kkr'
+ if (spinmode=='regular') then
+ Umat11 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ Umat12 = -sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ Umat21 = sin(theta/2.0D0)*exp( ci/2.0D0*phi)
+ Umat22 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
+ else if (spinmode=='kkr') then
+ Umat11 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
+ Umat12 = sin(theta/2.0D0)*exp( ci/2.0D0*phi)
+ Umat21 = -sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ Umat22 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ else
+ stop '[create_Umatrix] mode not known'
+ end if
+
+ Umat=(0.0D0,0.0D0)
+ do ival=1,lmmax
+ Umat( ival, ival) = Umat11
+ Umat( ival,lmmax+ival) = Umat12
+ Umat(lmmax+ival,ival) = Umat21
+ Umat(lmmax+ival,lmmax+ival) = Umat22
+ end do
+
+ if (spinmode=='regular') then
+ Udeggamat11 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
+ Udeggamat12 = sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ Udeggamat21 = -sin(theta/2.0D0)*exp( ci/2.0D0*phi)
+ Udeggamat22 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ else if (spinmode=='kkr') then
+ Udeggamat11 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ Udeggamat12 = -sin(theta/2.0D0)*exp( ci/2.0D0*phi)
+ Udeggamat21 = sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
+ Udeggamat22 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
+ else
+ stop '[create_Umatrix] mode not known'
+ end if
+
+
+
+ Udeggamat=(0.0D0,0.0D0)
+ do ival=1,lmmax
+ Udeggamat( ival, ival) = Udeggamat11
+ Udeggamat( ival,lmmax+ival) = Udeggamat12
+ Udeggamat(lmmax+ival,ival) = Udeggamat21
+ Udeggamat(lmmax+ival,lmmax+ival) = Udeggamat22
+ end do
+
+ end subroutine create_Umatrix
+
+end module
diff --git a/source/KKRnano/source/NonCollinearMagnetism_mod.F90 b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
index 8fc63b771..d4065f141 100644
--- a/source/KKRnano/source/NonCollinearMagnetism_mod.F90
+++ b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
@@ -13,6 +13,9 @@ module NonCollinearMagnetism_mod
!-------------------------------------------------------------------------------
use RadialMeshData_mod!, only:
use ChebMeshData_mod!, only
+use NonCollinearMagnetism_Helpers_mod, only: rotatematrix, create_Umatrix
+use mod_bfield, only: bfield_data, add_bfield
+
implicit none
private
@@ -27,7 +30,9 @@ SUBROUTINE tmat_newsolver(ie,nspin,lmax,zat,socscale, &
rpan_intervall,ipan_intervall, &
rnew,vinsnew,theta,phi,ipot, &
! lly, &
- lmpotd,irmd_new,TmatN,soc,enable_quad_prec) ! new input parameters
+ lmpotd,irmd_new,TmatN,soc,enable_quad_prec, &
+ bfield, imt, iteration_number, itscf0, itscf1, &
+ lbfield, lbfield_constr, lbfield_trans, lbfield_mt)
! Code converted using TO_F90 by Alan Miller
! Date: 2016-04-18 Time: 14:58:02
@@ -58,6 +63,13 @@ INTEGER, INTENT(IN) :: irmd_new
DOUBLE COMPLEX, INTENT(OUT) :: TmatN(:,:)
LOGICAL, INTENT(IN) :: soc
LOGICAL, INTENT(IN) :: enable_quad_prec
+type(bfield_data), intent(in) :: bfield !! Information on the noncollinear magnetic fields
+integer, intent(in) :: imt !! MT radius (index in cheb mesh)
+integer, intent(in) :: iteration_number !! Current iteration number
+integer, intent(in) :: itscf0, itscf1 !! Window of iterations when to apply fields
+logical, intent(in) :: lbfield, lbfield_constr !! Wheter to apply the fields
+logical, intent(in) :: lbfield_trans ! Apply only transveral
+logical, intent(in) :: lbfield_mt ! Apply only up do MT radius
INTEGER :: lmmaxd
INTEGER :: lmmaxso
@@ -152,6 +164,11 @@ allocate(ull(nsra*lmmaxso,lmmaxso,irmdnew))
vnspll0,vnspll1,'1',soc)
! add bfield
+ if (lbfield) then
+ call add_bfield(bfield, vnspll1, theta, phi, imt, iteration_number, &
+ itscf0, itscf1, lbfield_constr, lbfield_trans, &
+ lbfield_mt, .false.)
+ end if
!c extend matrix for the SRA treatment
vnspll=czero
@@ -309,6 +326,8 @@ deallocate(rll)
deallocate(ull)
END SUBROUTINE tmat_newsolver
+
+
SUBROUTINE rhovalnew(ldorhoef,ielast,nsra,nspin,lmax,ez,wez,zat, &
socscale,cleb,icleb,iend,ifunm,lmsp,ncheb, &
npan_tot,npan_log,npan_eq,rmesh,irws, &
@@ -317,7 +336,9 @@ SUBROUTINE rhovalnew(ldorhoef,ielast,nsra,nspin,lmax,ez,wez,zat, &
moment_x,moment_y,moment_z, &
ipot, &
den_out,espv,rho2ns,r2nef,gmatn, muorb, &
- lpotd,lmaxd,irmd,irmd_new,iemxd,soc,enable_quad_prec) ! new parameters
+ lpotd,lmaxd,irmd,irmd_new,iemxd,soc,enable_quad_prec, &
+ bfield, imt, iteration_number, itscf0, itscf1, &
+ lbfield, lbfield_constr, lbfield_trans, lbfield_mt)
! Code converted using TO_F90 by Alan Miller
! Date: 2016-04-21 Time: 11:39:57
@@ -369,6 +390,14 @@ INTEGER, INTENT(IN) :: irmd_new
INTEGER, INTENT(IN) :: iemxd
LOGICAL, INTENT(IN) :: soc
LOGICAL, INTENT(IN) :: enable_quad_prec
+type(bfield_data), intent(in) :: bfield !! Information on the noncollinear magnetic fields
+integer, intent(in) :: imt !! MT radius (index in cheb mesh)
+integer, intent(in) :: iteration_number !! Current iteration number
+integer, intent(in) :: itscf0, itscf1 !! Window of iterations when to apply fields
+logical, intent(in) :: lbfield, lbfield_constr !! Wheter to apply the fields
+logical, intent(in) :: lbfield_trans ! Apply only transveral
+logical, intent(in) :: lbfield_mt ! Apply only up do MT radius
+
DOUBLE PRECISION, PARAMETER :: cvlight=274.0720442D0
DOUBLE COMPLEX, PARAMETER :: czero=(0D0,0D0)
@@ -525,7 +554,12 @@ DO ie=1,ielast
theta,phi,ipan_intervall,rpan_intervall, npan_tot,ncheb,irmdnew,nrmaxd, &
vnspll0,vnspll1,'1',soc)
-! Add bfield
+ ! Add bfield
+ if (lbfield) then
+ call add_bfield(bfield, vnspll1, theta, phi, imt, iteration_number, &
+ itscf0, itscf1, lbfield_constr, lbfield_trans, &
+ lbfield_mt, .false.)
+ end if
!c extend matrix for the SRA treatment
vnspll=czero
@@ -586,7 +620,12 @@ DO ie=1,ielast
ipan_intervall,rpan_intervall,npan_tot,ncheb, &
irmdnew,nrmaxd,vnspll0,vnspll1, 'transpose',soc)
-! Add bfield
+ ! Add bfield
+ if (lbfield) then
+ call add_bfield(bfield, vnspll1, theta, phi, imt, iteration_number, &
+ itscf0, itscf1, lbfield_constr, lbfield_trans, &
+ lbfield_mt, .true.)
+ end if
!c extend matrix for the SRA treatment
vnspll=czero
@@ -4118,54 +4157,6 @@ n=Ncheb+1
end subroutine
-subroutine rotatematrix(mat,theta,phi,lmmax,mode)
-! rotates a matrix in the local frame pointing in
-! the direction of phi and theta to the global frame
-implicit none
-!interface
-double complex,intent(inout) :: mat(2*lmmax,2*lmmax)
-double precision,intent(in) :: phi
-double precision,intent(in) :: theta
-integer :: lmmax
-integer :: mode
-!local
-double complex :: Umat(2*lmmax,2*lmmax)
-double complex :: Udeggamat(2*lmmax,2*lmmax)
-double complex :: mattemp(2*lmmax,2*lmmax)
-!double precision :: matmat_zmzm
-
-!***********************************************************************
-! create the rotation matrix:
-! | cos(theta/2) exp(-i/2 phi) -sin(theta/2) exp(-i/2 phi) |
-! U= | |
-! | sin(theta/2) exp( i/2 phi) cos(theta/2) exp( i/2 phi) |
-!
-! Udegga = transpose(complex conjug ( U ) )
-!***********************************************************************
-
-
-call create_Umatrix(theta,phi,lmmax,Umat,Udeggamat)
-!***********************************************************************
-! calculate matrix in the global frame:
-!
-! t_glob = U * t_loc * Udegga
-!***********************************************************************
-
-
-if (mode==0) then ! 'loc->glob'
- call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),mat,2*lmmax,Udeggamat,2*lmmax,(0d0,0d0),mattemp,2*lmmax)
- call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),Umat,2*lmmax,mattemp,2*lmmax,(0d0,0d0),mat,2*lmmax)
-elseif (mode==1) then !'glob->loc'
- call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),mat,2*lmmax,Umat,2*lmmax,(0d0,0d0),mattemp,2*lmmax)
- call zgemm('N','N',2*lmmax,2*lmmax,2*lmmax,(1d0,0d0),Udeggamat,2*lmmax,mattemp,2*lmmax,(0d0,0d0),mat,2*lmmax)
-else
- stop '[rotatematrix] mode not known'
-end if
-! writE(324,'(5000F)') tmat
-! stop
-
-end subroutine rotatematrix
-
SUBROUTINE spin_orbit_compl(lmax,lmmaxd,l_s)
@@ -4520,80 +4511,6 @@ end do
end subroutine getCmatrix
-
-subroutine create_Umatrix(theta,phi,lmmax,Umat,Udeggamat)
-implicit none
-!***********************************************************************
-! create the rotation matrix:
-! | cos(theta/2) exp(-i/2 phi) -sin(theta/2) exp(-i/2 phi) |
-! U= | |
-! | sin(theta/2) exp( i/2 phi) cos(theta/2) exp( i/2 phi) |
-!
-! Udegga = transpose(complex conjug ( U ) )
-!***********************************************************************double
-!precision :: phi
-!interface
-double precision,intent(in) :: phi
-double precision,intent(in) :: theta
-integer,intent(in) :: lmmax
-double complex,intent(out) :: Umat(2*lmmax,2*lmmax)
-double complex,intent(out) :: Udeggamat(2*lmmax,2*lmmax)
-!local
-double complex :: Umat11,Umat12,Umat21,Umat22
-double complex :: Udeggamat11,Udeggamat12,Udeggamat21,Udeggamat22
-integer :: ival
-double complex,parameter :: ci=(0.0D0,1.0D0)
-character*25 :: spinmode
-
-spinmode='kkr'
-if (spinmode=='regular') then
- Umat11 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
- Umat12 = -sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
- Umat21 = sin(theta/2.0D0)*exp( ci/2.0D0*phi)
- Umat22 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
-else if (spinmode=='kkr') then
- Umat11 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
- Umat12 = sin(theta/2.0D0)*exp( ci/2.0D0*phi)
- Umat21 = -sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
- Umat22 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
-else
- stop '[create_Umatrix] mode not known'
-end if
-
-Umat=(0.0D0,0.0D0)
-do ival=1,lmmax
- Umat( ival, ival) = Umat11
- Umat( ival,lmmax+ival) = Umat12
- Umat(lmmax+ival,ival) = Umat21
- Umat(lmmax+ival,lmmax+ival) = Umat22
-end do
-
-if (spinmode=='regular') then
-Udeggamat11 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
-Udeggamat12 = sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
-Udeggamat21 = -sin(theta/2.0D0)*exp( ci/2.0D0*phi)
-Udeggamat22 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
-else if (spinmode=='kkr') then
-Udeggamat11 = cos(theta/2.0D0)*exp(-ci/2.0D0*phi)
-Udeggamat12 = -sin(theta/2.0D0)*exp( ci/2.0D0*phi)
-Udeggamat21 = sin(theta/2.0D0)*exp(-ci/2.0D0*phi)
-Udeggamat22 = cos(theta/2.0D0)*exp( ci/2.0D0*phi)
-else
- stop '[create_Umatrix] mode not known'
-end if
-
-
-
-Udeggamat=(0.0D0,0.0D0)
-do ival=1,lmmax
- Udeggamat( ival, ival) = Udeggamat11
- Udeggamat( ival,lmmax+ival) = Udeggamat12
- Udeggamat(lmmax+ival,ival) = Udeggamat21
- Udeggamat(lmmax+ival,lmmax+ival) = Udeggamat22
-end do
-
-end subroutine create_Umatrix
-
SUBROUTINE spin_orbit_one_l(lmax,l_s)
IMPLICIT NONE
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 43a67fb69..e54d45425 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -521,7 +521,7 @@ module ProcessKKRresults_mod
calc%noco_data%theta_noco_old(atom_id), calc%noco_data%phi_noco_old(atom_id), &
calc%noco_data%angle_fixed(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)
+ densities%muorb, densities%iemxd, params, calc%bfields(atom_id), calc%mesh_a(ila)%imt, iter)
! LDAU
if (ldau_data%LDAU .and. ldau_data%NLDAU >= 1) then
diff --git a/source/KKRnano/source/ScatteringCalculation_mod.F90 b/source/KKRnano/source/ScatteringCalculation_mod.F90
index dbdf267b4..101835862 100644
--- a/source/KKRnano/source/ScatteringCalculation_mod.F90
+++ b/source/KKRnano/source/ScatteringCalculation_mod.F90
@@ -75,7 +75,8 @@ implicit none
use two_sided_commD_mod, only: distribute
use ChebMeshData_mod, only: interpolate_poten ! NOCO
- use NonCollinearMagnetism_mod, only: tmat_newsolver, rotatematrix ! NOCO
+ use NonCollinearMagnetism_mod, only: tmat_newsolver ! NOCO
+ use NonCollinearMagnetism_Helpers_mod, only: rotatematrix ! NOCO
integer, intent(in) :: iter
type(CalculationData), intent(inout) :: calc
@@ -270,7 +271,9 @@ implicit none
noco%theta_noco(i1),noco%phi_noco(i1),1, & !ipot=1 because potential has only one or two entries (spin polarized case)
!dims%lly, &
atomdata%potential%lmpot,atomdata%chebmesh_ptr%irmd_new, &
- kkr(ila)%TmatN(:,:,ispin),params%soc,params%enable_quad_prec)
+ kkr(ila)%TmatN(:,:,ispin),params%soc,params%enable_quad_prec, &
+ calc%bfields(i1), calc%mesh_a(ila)%imt, iter, params%itbfield0, params%itbfield1, &
+ params%noncobfield, params%constr_field, params%trans_bfield, params%mt_bfield)
call rotatematrix(kkr(ila)%TmatN(:,:,ispin),noco%theta_noco(i1),noco%phi_noco(i1),lmmaxd,0)
else
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index 57797d628..7dcb6fecb 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -12,7 +12,7 @@
!------------------------------------------------------------------------------------
module mod_bfield
- use :: NonCollinearMagnetism_mod, only : rotatematrix
+ use :: NonCollinearMagnetism_Helpers_mod, only : rotatematrix
implicit none
diff --git a/source/KKRnano/source/wrappers_mod.F90 b/source/KKRnano/source/wrappers_mod.F90
index befda5ce8..0535615d5 100644
--- a/source/KKRnano/source/wrappers_mod.F90
+++ b/source/KKRnano/source/wrappers_mod.F90
@@ -6,7 +6,10 @@
!> @todo check intents
module wrappers_mod
#include "macros.h"
-use Warnings_mod, only: launch_warning
+
+ use Warnings_mod, only: launch_warning
+ use mod_bfield, only: bfield_data
+
implicit none
private
@@ -27,7 +30,7 @@ use Warnings_mod, only: launch_warning
korbit, theta_noco, phi_noco, theta_noco_old, &
phi_noco_old, angle_fixed, &
moment_x, moment_y, moment_z, &
- muorb, iemxd, params) ! NOCO/SOC
+ muorb, iemxd, params, bfield, imt, iteration_number) ! NOCO/SOC
use BasisAtom_mod, only: BasisAtom
use GauntCoefficients_mod, only: GauntCoefficients
use EnergyMesh_mod, only: EnergyMesh
@@ -64,6 +67,9 @@ use Warnings_mod, only: launch_warning
double precision, intent(out) :: muorb(0:,:) ! NOCO
integer, intent(in) :: iemxd ! NOCO
type(InputParams), intent(in) :: params ! NOCO
+ type(bfield_data), intent(in) :: bfield
+ integer, intent(in) :: imt
+ integer, intent(in) :: iteration_number
integer :: ispin, nspind, irmind, irnsd, lmaxd, l
@@ -91,7 +97,9 @@ use Warnings_mod, only: launch_warning
theta_noco,phi_noco,angle_fixed,moment_x,moment_y,moment_z,&
1, & ! ipot=1
den,espv,rho2ns,r2nef, gmatn(:,:,:,1), muorb, & ! just one spin component of gmatn needed
- atomdata%potential%lpot,lmaxd,mesh%irmd,chebmesh%irmd_new,iemxd, params%soc,params%enable_quad_prec)
+ atomdata%potential%lpot,lmaxd,mesh%irmd,chebmesh%irmd_new,iemxd, params%soc,params%enable_quad_prec, &
+ bfield, imt, iteration_number, params%itbfield0, params%itbfield1, &
+ params%noncobfield, params%constr_field, params%trans_bfield, params%mt_bfield)
! calculate correct orbital moment
do ispin=1,nspind
--
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