diff --git a/cmake/source_list_KKRhost.txt b/cmake/source_list_KKRhost.txt
index b592b8c7d9c2bd2edbefb18fcc13801344533fba..c80ef24f89fd07e03536c80acb960abe0ec9ec9f 100644
--- a/cmake/source_list_KKRhost.txt
+++ b/cmake/source_list_KKRhost.txt
@@ -109,6 +109,7 @@ add_library(lib_common STATIC
source/common/wronskian.f90
source/common/mathtools.f90
source/common/bfield.f90
+ source/common/torque.f90
)
# disable cmake auto add of 'lib' prefix to .so file
SET_TARGET_PROPERTIES(lib_common PROPERTIES PREFIX "")
@@ -368,7 +369,6 @@ add_library(lib_kkrhost STATIC
source/KKRhost/testdim.f90
source/KKRhost/tmat_newsolver.F90
source/KKRhost/tmatimp_newsolver.F90
- source/KKRhost/torque.f90
source/KKRhost/vadd.f90
source/KKRhost/veq.f90
source/KKRhost/vinterface.f90
diff --git a/source/KKRhost/rhovalnew.F90 b/source/KKRhost/rhovalnew.F90
index 3dcf74f03ff21c90831c112a041e560e8c40ac6c..0517062ded50b85798f88965e0c4f239e5c807c5 100644
--- a/source/KKRhost/rhovalnew.F90
+++ b/source/KKRhost/rhovalnew.F90
@@ -936,9 +936,12 @@ contains
! Magnetic torques
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
if(t_params%bfield%ltorque) then
- call calc_torque(i1,lmax,irmdnew,nspin,rpan_intervall,ipan_intervall,npan_tot,ncheb,theta,phi,rho2nsc,vins, &
- t_params%ifunm1(:,t_params%ntcell(i1)), iend, t_params%icleb,t_params%cleb(:,1),&
- t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),bconstr)
+ call calc_torque(i1, lmax, irmdnew, nspin, t_params%bfield, rpan_intervall, &
+ ipan_intervall, t_params%npan_log, t_params%npan_eq, npan_tot, ncheb, &
+ theta, phi, rho2nsc, vins, t_params%ifunm1(:,t_params%ntcell(i1)), &
+ iend, t_params%icleb, t_params%cleb(:,1), &
+ t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)), bconstr, &
+ t_params%fixdir(i1), t_params%ntcell(i1))
if (t_inc%i_write>1) write (1337,'("calc_torque: myrank=",i8," iatom=",i8," bfield_constr=",3es16.8," mspin=",es16.8)') myrank, i1, bconstr(1:3), bconstr(4)
end if
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
diff --git a/source/KKRhost/torque.f90 b/source/common/torque.f90
similarity index 88%
rename from source/KKRhost/torque.f90
rename to source/common/torque.f90
index 99beaf42b0a0061a326893893b83c71d2d8c0d85..7c13b87bea2ae59919ca1dbe619579f551de5836 100644
--- a/source/KKRhost/torque.f90
+++ b/source/common/torque.f90
@@ -28,23 +28,29 @@ contains
!> The XC magnetic field is extracted from the potential (convoluted with the
!> shape function) thus rho2nsc has to be used instead of cden and cdenns!
!-------------------------------------------------------------------------------
- subroutine calc_torque(iatom,lmax,irmdnew,nspin,rpan_intervall,ipan_intervall,npan_tot,ncheb,theta,phi,rho2nsc,vpot,ifunm,iend,icleb,cleb,thetasnew,bconstr)
+ subroutine calc_torque(iatom, lmax, irmdnew, nspin, bfield, rpan_intervall, &
+ ipan_intervall, npan_log, npan_eq, npan_tot, ncheb, &
+ theta, phi, rho2nsc, vpot, ifunm, iend, icleb, cleb, &
+ thetasnew, bconstr, fix_direction, icell)
use :: global_variables, only: lmmaxd, ncleb, ntotd, nfund, korbit, lmpotd
use :: mod_datatypes, only: dp
+ use :: mod_bfield, only: type_bfield
use :: mod_intcheb_cell, only: intcheb_cell
use :: mod_rotatespinframe, only: rotatematrix!, rotatevector
- use :: mod_wunfiles, only: t_params
use :: mod_types, only: t_inc
implicit none
- integer, intent (in) :: iatom
+ integer, intent (in) :: iatom !! Currently treated atom index
integer, intent (in) :: lmax !! Maximum l component in wave function expansion
integer, intent (in) :: irmdnew
integer, intent (in) :: nspin
+ type(type_bfield), intent(inout) :: bfield !! Information about the external and constraint magnetic fields
real (kind=dp), dimension (0:ntotd), intent (in) :: rpan_intervall
integer, dimension (0:ntotd), intent (in) :: ipan_intervall
+ integer, intent (in) :: npan_log
+ integer, intent (in) :: npan_eq
integer, intent (in) :: npan_tot
integer, intent (in) :: ncheb !! Number of Chebychev pannels for the new solver
real (kind=dp), intent(in) :: theta ! polar angle of the local frame
@@ -57,6 +63,9 @@ contains
real (kind=dp), dimension (ncleb), intent (in) :: cleb !! GAUNT coefficients (GAUNT) ! CHECK THE DIMENSION AND HOW IT IS USED!!!
real (kind=dp) , dimension (irmdnew, nfund) , intent (in) :: thetasnew ! shapefun on the Cheby mesh
real (kind=dp) , dimension (4) , intent (out) :: bconstr ! variables to be saved
+ logical, intent(in) :: fix_direction ! Constrain the direction of the magnetic moment of the current atom
+ integer, intent(in) :: icell
+
!------------------------------------------------------------------------------------
! local variables
!------------------------------------------------------------------------------------
@@ -105,7 +114,7 @@ contains
lmmax=(lmax+1)**2
cone = (1d0,0d0)
- imt1 = ipan_intervall(t_params%npan_log+t_params%npan_eq) + 1
+ imt1 = ipan_intervall(npan_log + npan_eq) + 1
!write(*,'(" imt1, irmdnew, lmmax",2i4)') imt1, irmdnew, lmmax
@@ -139,7 +148,7 @@ contains
! Mangetic moment in the new mesh (mainly to separate the moment in r<rmt
! and get acess to lm components
mag_den_convol(:,:,:)=0.d0
- call calc_magmom_newmesh(lmax,imt1,irmdnew,t_params%ntcell(iatom),iend,ifunm,icleb,cleb,thetasnew,mag_den_glob,mag_den_convol)
+ call calc_magmom_newmesh(lmax,imt1,irmdnew,icell,iend,ifunm,icleb,cleb,thetasnew,mag_den_glob,mag_den_convol)
do i= 1,3
do ilm=1,lmmax
integrand(:) = (0.d0,0.d0)
@@ -164,7 +173,7 @@ contains
end if
! MdSD: muffin-tin or full cell, these will be used below
- if (t_params%bfield%lbfield_mt) then
+ if (bfield%lbfield_mt) then
totmag = sqrt(dot_product(mag_mt(1,:),mag_mt(1,:)))
magdir_it = mag_mt(1,:)/totmag
else
@@ -222,27 +231,27 @@ contains
if (t_inc%i_write>1) write(1337,'("iatom, torque_perp, torque_mt_perp = ",i4,6es16.8)') iatom, torque(:), torque_mt(:)
! MdSD: muffin-tin or full cell
- if (t_params%bfield%lbfield_mt) then
- t_params%bfield%mag_torque(iatom,:) = torque_mt(:)
+ if (bfield%lbfield_mt) then
+ bfield%mag_torque(iatom,:) = torque_mt(:)
torque(:) = torque_mt(:) ! to use below and avoid another if-statement
else
- t_params%bfield%mag_torque(iatom,:) = torque(:)
+ bfield%mag_torque(iatom,:) = torque(:)
end if
- if(t_params%bfield%lbfield_constr .and. t_inc%i_iteration>=t_params%bfield%itscf0 .and. t_inc%i_iteration<=t_params%bfield%itscf1) then !constraining fields
- if(t_params%bfield%ibfield_constr == 0 ) then ! constraining fields based on magnetic torques
+ if(bfield%lbfield_constr .and. t_inc%i_iteration>=bfield%itscf0 .and. t_inc%i_iteration<=bfield%itscf1) then !constraining fields
+ if(bfield%ibfield_constr == 0 ) then ! constraining fields based on magnetic torques
! sum up the torques for all iterations, which yields a scf with constraining fields
bfac = 1.d0
- if(t_params%fixdir(iatom)) then
- t_params%bfield%bfield_constr(iatom,:) = t_params%bfield%bfield_constr(iatom,:) - torque(:)/totmag*bfac
+ if(fix_direction) then
+ bfield%bfield_constr(iatom,:) = bfield%bfield_constr(iatom,:) - torque(:)/totmag*bfac
end if
!bfield%bfield_strength_constr = sqrt(dot_product(bfield%bfield_constr(:),bfield%bfield_constr(:)))
!bfield%theta_constr = acos(bfield%bfield_constr(3)/bfield%bfield_strength_constr)
!bfield%phi_constr = datan2(bfield%bfield_constr(2),bfield%bfield_constr(1))
- if (t_inc%i_write>1) write(1337,'(" itscf, iatom, ibfield_constr, bfield_constr= ",3i4,100f16.8)') t_params%itscf, iatom ,t_params%bfield%ibfield_constr , t_params%bfield%bfield_constr(iatom,:)
+ 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,:)
end if
- if(t_params%bfield%ibfield_constr == 1) then ! constraining fields to constrain scf cycle
- c_old = t_params%bfield%bfield_constr(iatom,:)
+ if(bfield%ibfield_constr == 1) then ! constraining fields to constrain scf cycle
+ c_old = bfield%bfield_constr(iatom,:)
bfac = 0.030d0
! magdir_old(1) = cos(t_params%phi(iatom))*sin(t_params%theta(iatom))
! magdir_old(2) = sin(t_params%phi(iatom))*sin(t_params%theta(iatom))
@@ -250,13 +259,13 @@ contains
magdir_old(1) = cos(phi)*sin(theta)
magdir_old(2) = sin(phi)*sin(theta)
magdir_old(3) = cos(theta)
- if (t_inc%i_write>1) write(1337,'(" itscf, iatom, magdir, magdir_old = ",2i4,100f16.8)') t_params%itscf, iatom , magdir_it(:), magdir_old(:)
- if(t_params%fixdir(iatom)) then
- t_params%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
+ if (t_inc%i_write>1) write(1337,'(" itscf, iatom, magdir, magdir_old = ",2i4,100f16.8)') t_inc%i_iteration, iatom , magdir_it(:), magdir_old(:)
+ if(fix_direction) then
+ 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_params%itscf, iatom ,t_params%bfield%ibfield_constr , t_params%bfield%bfield_constr(iatom,:)
+ 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) = t_params%bfield%bfield_constr(iatom,:)
+ bconstr(1:3) = bfield%bfield_constr(iatom,:)
end if
!if(density%magmomentfixed == 6) then ! constraining fields
! temp2 = 0.d0
@@ -277,7 +286,6 @@ contains
use :: global_variables, only: ncleb, nfund, lmmaxd, lmpotd
use :: mod_datatypes, only: dp
- use :: mod_wunfiles, only: t_params
implicit none