From 05310873ebfee0f2acd3ab1da7192458252b9643 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Fri, 8 Oct 2021 19:09:12 +0200
Subject: [PATCH] Ported add_bfield to KKRnano. Not used yet, compiles but not
tested.
Written an add_bfield subroutine for KKRnano based on the implementation
in KKRhost by Sascha Brinker.
Also some notes on where to use it.
---
.../source/NonCollinearMagnetism_mod.F90 | 7 ++
source/KKRnano/source/bfield/bfield.f90 | 88 +++++++++++++++++--
2 files changed, 89 insertions(+), 6 deletions(-)
diff --git a/source/KKRnano/source/NonCollinearMagnetism_mod.F90 b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
index aca2580fe..8fc63b771 100644
--- a/source/KKRnano/source/NonCollinearMagnetism_mod.F90
+++ b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
@@ -150,6 +150,9 @@ allocate(ull(nsra*lmmaxso,lmmaxso,irmdnew))
eryd,zat,cvlight,socscale,nspin,lmpotd, &
theta,phi,ipan_intervall,rpan_intervall, npan_tot,ncheb,irmdnew,nrmaxd, &
vnspll0,vnspll1,'1',soc)
+
+ ! add bfield
+
!c extend matrix for the SRA treatment
vnspll=czero
IF (nsra == 2) THEN
@@ -522,6 +525,8 @@ DO ie=1,ielast
theta,phi,ipan_intervall,rpan_intervall, npan_tot,ncheb,irmdnew,nrmaxd, &
vnspll0,vnspll1,'1',soc)
+! Add bfield
+
!c extend matrix for the SRA treatment
vnspll=czero
IF (nsra == 2) THEN
@@ -581,6 +586,8 @@ DO ie=1,ielast
ipan_intervall,rpan_intervall,npan_tot,ncheb, &
irmdnew,nrmaxd,vnspll0,vnspll1, 'transpose',soc)
+! Add bfield
+
!c extend matrix for the SRA treatment
vnspll=czero
IF (nsra == 2) THEN
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index 5c62f2273..a6291fa77 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -12,8 +12,7 @@
!------------------------------------------------------------------------------------
module mod_bfield
- ! use :: NonCollinearMagnetism_mod, only : rotatematrix
- ! use :: mod_mympi, only: myrank, master
+ use :: NonCollinearMagnetism_mod, only : rotatematrix
implicit none
@@ -146,7 +145,7 @@ contains
!> Read as 'theta phi bfield_strength' with the angles in degrees and the
!> strength in Ry ( ! might get changed to Tesla ! )
!> Lines can be commented out with a # as first character.
- !-------------------------------------------------------------------------------
+ !>------------------------------------------------------------------------------
subroutine read_bfield(bfields,number_of_atoms)
type(bfield_data), dimension(:), intent(inout) :: bfields
integer , intent(in) :: number_of_atoms
@@ -193,9 +192,86 @@ contains
write(*,'(2X,I4,3(E16.8))') iatom, bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
end do
end subroutine read_bfield
-
- !TODO add_bfield()
-
+
+ !>------------------------------------------------------------------------------
+ !> Summary: Adds the magnetic field to the potential
+ !> Author: Sascha Brinker, Nicolas Essing
+ !>
+ !> The field is added to the potential in LL' expansion. Both the external and
+ !> the constraint field are added, if they are activated.
+ !> The potential is updated as H = H - sigma * B with sigma the vector of
+ !> pauli matrices and B the combined bfield.
+ !>------------------------------------------------------------------------------
+ subroutine add_bfield(bfield, vnspll, theta, phi, imt, iteration_number, &
+ itscf0, itscf1, lbfield, lbfield_constr, lbfield_trans, &
+ lbfield_mt, transpose_bfield)
+ type(bfield_data), intent(in) :: bfield
+ double complex, dimension(:,:,:), intent(inout) :: vnspll ! The potential to add to
+ double precision, intent(in) :: theta, phi ! angles or the magnetic moments, not to be confused with theta and phi in bfield
+ integer, intent(in) :: imt ! MT radius (index in cheb mesh)
+ integer, intent(in) :: iteration_number !TODO this, or just a logical and do the check outside?
+ integer, intent(in) :: itscf0, itscf1 !TODO ^
+ 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
+ logical, intent(in) :: transpose_bfield ! Transpose the bfield (for left solutions)
+
+ double complex, parameter :: cplx_i = (0.d0, 1.d0)
+ integer :: lmmax, irmd, iend, ir ! loop boundaries and indices
+ double complex, dimension(3) :: combined_bfields, dir ! vector of combined bfields and unit vector of magnetic moment direction
+ double complex, dimension(2,2) :: bfield_mat ! bfield times pauli matrices
+ double complex :: temp ! used to transpose the matrix
+
+ lmmax = size(bfield%thetallmat, 1) ! size(vnspll, 1) is 2*lmmax
+ irmd = size(vnspll, 3)
+
+ combined_bfields(:) = bfield%bfield(:) ! start with external, is zero if unused
+ if (lbfield_constr .and. itscf0 <= iteration_number .and. iteration_number <= itscf1) then
+ ! Add constraint field
+ combined_bfields(:) = combined_bfields(:) + bfield%bfield_constr(:)
+ end if
+
+ if (lbfield_trans) then
+ dir(1) = sin(theta) * cos(phi)
+ dir(3) = sin(theta) * sin(phi)
+ dir(2) = cos(theta)
+ combined_bfields = combined_bfields - dir * dot_product(dir, combined_bfields)
+ end if
+
+ ! Fill potential matrix from bfield vector
+ bfield_mat(1,1) = - combined_bfields(3)
+ bfield_mat(1,2) = combined_bfields(1) + cplx_i * combined_bfields(2)
+ bfield_mat(2,1) = combined_bfields(1) - cplx_i * combined_bfields(2)
+ bfield_mat(2,2) = combined_bfields(3)
+
+ ! Rotate to local frame
+ call rotatematrix(bfield_mat, theta, phi, 1, 1)
+
+ ! For the left solutions, transpose the bfield
+ if (transpose_bfield) then
+ temp = bfield_mat(1,2)
+ bfield_mat(1,2) = bfield_mat(2,1)
+ bfield_mat(2,1) = temp
+ end if
+
+ ! Define the loop boundary for the next loop. If the fields are only applied
+ ! in the muffin tin region, integrate to that index, otherwise all the way out
+ if (lbfield_mt) then
+ iend = imt
+ else
+ iend = irmd
+ end if
+
+ ! Add the bfield to the potential
+ do ir = 1, iend
+ vnspll(1:lmmax,1:lmmax,ir) = vnspll(1:lmmax,1:lmmax,ir) - bfield_mat(1,1) * bfield%thetallmat(:,:,ir)
+ vnspll(1:lmmax,lmmax+1:2*lmmax,ir) = vnspll(1:lmmax,lmmax+1:2*lmmax,ir) - bfield_mat(1,2) * bfield%thetallmat(:,:,ir)
+ vnspll(lmmax+1:2*lmmax,1:lmmax,ir) = vnspll(lmmax+1:2*lmmax,1:lmmax,ir) - bfield_mat(2,1) * bfield%thetallmat(:,:,ir)
+ vnspll(lmmax+1:2*lmmax,lmmax+1:2*lmmax,ir) = vnspll(lmmax+1:2*lmmax,lmmax+1:2*lmmax,ir) - bfield_mat(2,2) * bfield%thetallmat(:,:,ir)
+ end do
+
+ end subroutine
+
!------------------------------------------------------------------------------------
!> Summary: Shape function LL' expansion
!> Author: Sascha Brinker
--
GitLab