diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 222aea4d47e2302b81c6eefa6bcf1056526c0c88..e50f08335424ad85d0cf1df2dad958c4f6e77a47 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -393,7 +393,7 @@ module CalculationData_mod
do ila = 1, self%num_local_atoms
atom_id = self%atom_ids(ila)
! Beware: self%bfields is allocated and saved for all atoms
- call init_bfield(params%constr_field, self%bfields(atom_id), dims%lmaxd, &
+ call init_bfield(self%bfields(atom_id), dims%lmaxd, &
self%cheb_mesh_a(ila)%npan_lognew, self%cheb_mesh_a(ila)%npan_eqnew, &
self%cheb_mesh_a(ila)%ipan_intervall, self%cheb_mesh_a(ila)%thetasnew, &
self%gaunts%iend, self%gaunts%icleb, self%gaunts%cleb(:,1), &
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index 7dcb6fecb333a241180aed309fb444803e4c568b..297a62a61cf3e55089c908c98cb77082a75fc380 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -16,6 +16,9 @@ module mod_bfield
implicit none
+ private
+ public :: bfield_data, load_bfields_from_disk, init_bfield, add_bfield
+
! In KKRhost, there is a type named 'type_bfield',
! which contains the input parameters and the information from 'bfield_data'.
! Here, one instance of 'bfield_data' is stored for each atom, while
@@ -27,7 +30,7 @@ module mod_bfield
!-------------------------------------------------------------------------------
type :: bfield_data
double precision, dimension(3) :: bfield !! external magnetic field in cartesian coordinates
- double precision :: bfield_strength !! absolute value of the external magnetic field, dimensions
+ double precision :: bfield_strength !! absolute value of the external magnetic field
double precision, dimension(3) :: bfield_constr !! constraining field in cartesian coordinates
double precision :: theta !! polar angle of the magnetic field
double precision :: phi !! azimuthal angle of the magnetic field
@@ -37,9 +40,13 @@ module mod_bfield
contains
+ !> Load the external noncollinear magnetic field (if a file is present) and
+ !> the initial guess for the constraining fields (if constraint magnetism is
+ !> used and a file is present) from disk.
+ !> This subroutine loads information for all atoms into an array of structs.
subroutine load_bfields_from_disk(bfields, lbfield_constr)
- type(bfield_data), allocatable :: bfields(:)
- logical, intent(in) :: lbfield_constr
+ type(bfield_data), intent(inout) :: bfields(:)
+ logical, intent(in) :: lbfield_constr
integer :: number_of_atoms
@@ -52,10 +59,10 @@ contains
end subroutine
- subroutine init_bfield(lbfield_constr, bfield, lmax, &
- npan_log, npan_eq, ipan_intervall, thetasnew, &
- iend, icleb, cleb, ifunm)
- logical, intent(in) :: lbfield_constr !! Whether to use constraint bfields
+ !> Initialize a bfield_data struct. Allocates and calculates the shapefunction
+ !> used in other subroutines.
+ subroutine init_bfield(bfield, lmax, npan_log, npan_eq, ipan_intervall, &
+ thetasnew, iend, icleb, cleb, ifunm)
type(bfield_data), intent(inout) :: bfield !! The bfield data
integer, intent(in) :: lmax !! Angular momentum cutoff
integer, intent(in) :: npan_log !! Chebyshev mesh resolution
@@ -207,7 +214,7 @@ contains
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
+ double precision, intent(in) :: theta, phi ! angles of the magnetic moment, 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 ^
@@ -298,7 +305,7 @@ contains
double precision, dimension(:, :), intent (in) :: thetasnew !! shapefun on the Cheby mesh
integer , dimension(:), intent (in) :: ifunm !! pointer array for shapefun
- double precision, parameter :: rfpi = 3.5449077018110318
+ double precision, parameter :: rfpi = 3.5449077018110318 ! sqrt(4*pi)
double precision, parameter :: c0ll = 1.d0 / rfpi
integer :: irmdnew ! number of radials point on the Chebyshev mesh
integer :: lmmax ! number of angular momentum entries
@@ -315,27 +322,32 @@ contains
allocate(shapefun_mod(irmdnew, lmmax2))
+ ! Build the shapefun array. Start with all zero. Inside muffin tin only l=0
+ ! component is /= 0 (and constant), copy l=0 component for r outside of mt
+ ! from thetasnew.
shapefun_mod(:,:) = 0.d0
shapefun_mod(1:imt1,1) = rfpi ! is multipled by C_LL^0
shapefun_mod(imt1+1:, 1) = thetasnew(imt1+1:irmdnew,1)
- ! convert from pointer to real l,m
+ ! Copy other components from thetasnew. Convert from pointer indices to
+ ! normal (l,m)-index
do lm1 = 2, lmmax2
ifun = ifunm(lm1)
- if(.not. ifun == 0) then !shapefun%lmused(lm1)==1) then
+ if(ifun /= 0) then !shapefun%lmused(lm1)==1) then
shapefun_mod(imt1+1:, lm1) = thetasnew(imt1+1:, ifun)
end if
end do
-
+
+ ! Initialize result
thetansll(:,:,:) = 0.d0
- ! diagonal part (not contained in gaunt-coeff)
+ ! Diagonal part (not contained in gaunt-coeff)
do lm1 = 1, lmmax
thetansll(lm1,lm1,:) = shapefun_mod(:,1) * c0ll
end do
- ! This is effectivly a summation over one angular momentum index lm3 for each
- ! combination of lm1, lm2. Iterate instead over the flattened array cleb
+ ! Offdiagonal part. This is effectively a loop over angular momentum indices
+ ! lm1,lm2,lm3. Iterate instead over the flattened array cleb
! containing the Gaunt coefficients and extract the angular momentum
! indices for each j.
do j = 1, iend