diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index e50f08335424ad85d0cf1df2dad958c4f6e77a47..abd9c75a9d44c948197cd80f2ab5227cbd37e50f 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -139,10 +139,9 @@ module CalculationData_mod
allocate(self%jij_data_a(num_local_atoms))
if(num_local_atoms > 1 .and. params%Jij) warn(6, "Jij work with max. 1 atom so far!")
- ! Allocate bfields for all atoms, makes it easier to read from disk.
- ! The types itself are very small, the larger components will only be allocated for local atoms.
+ ! Allocate bfields only if used
if (params%noncobfield) then
- allocate(self%bfields(dims%naez))
+ allocate(self%bfields(num_local_atoms))
end if
allocate(self%atom_ids(num_local_atoms))
@@ -388,12 +387,10 @@ module CalculationData_mod
if (params%noncobfield) then
! Initialize the noncolinear magnetic field. If present, read from disk
- call load_bfields_from_disk(self%bfields, params%constr_field)
- ! For the local atoms, initialize some fields
+ call load_bfields_from_disk(self%bfields, params%constr_field, dims%naez, self%atom_ids)
+ ! Initialize the fields
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(self%bfields(atom_id), dims%lmaxd, &
+ call init_bfield(self%bfields(ila), 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/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 2ca697c40f93733e1e25b7db853a85cba4ea1df6..7f82afb631ac225772923c9c2fe1611180148a92 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -522,7 +522,7 @@ 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, calc%bfields(atom_id), &
+ densities%muorb, densities%iemxd, params, calc%bfields(ila), &
get_muffin_tin_index(atomdata%chebmesh_ptr), iter)
! LDAU
diff --git a/source/KKRnano/source/ScatteringCalculation_mod.F90 b/source/KKRnano/source/ScatteringCalculation_mod.F90
index 4f53b7396a9d1e1ed94423900617dd5643eadf14..7e33e5c347278c7a211125f91e4ad6c190eafc05 100644
--- a/source/KKRnano/source/ScatteringCalculation_mod.F90
+++ b/source/KKRnano/source/ScatteringCalculation_mod.F90
@@ -272,7 +272,7 @@ implicit none
!dims%lly, &
atomdata%potential%lmpot,atomdata%chebmesh_ptr%irmd_new, &
kkr(ila)%TmatN(:,:,ispin),params%soc,params%enable_quad_prec, &
- calc%bfields(i1), get_muffin_tin_index(atomdata%chebmesh_ptr), &
+ calc%bfields(ila), get_muffin_tin_index(atomdata%chebmesh_ptr), &
iter, params%itbfield0, params%itbfield1, &
params%noncobfield, params%constr_field, params%trans_bfield, params%mt_bfield)
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index 297a62a61cf3e55089c908c98cb77082a75fc380..0e139ecbd95826daabca386a64a25f80eb1c0b43 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -43,20 +43,38 @@ 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), intent(inout) :: bfields(:)
- logical, intent(in) :: lbfield_constr
+ !> This subroutine loads information for the locally treated atoms into an
+ !> array of structs.
+ subroutine load_bfields_from_disk(bfields, lbfield_constr, naez, atom_ids)
+ type(bfield_data), intent(inout) :: bfields(:) !! Array for the read fields
+ logical, intent(in) :: lbfield_constr !! Wheter constraint magnetism is used
+ integer, intent(in) :: naez !! Number of atoms in the unit cell
+ integer(kind=4), dimension(:), intent(in) :: atom_ids !! Locally treated atoms
- integer :: number_of_atoms
+ integer :: num_local_atoms ! number of atoms treated in this MPI rank
+ integer :: ila ! atom index
+ type(bfield_data), dimension(:), allocatable :: all_bfields ! array of all bfields to read
- number_of_atoms = size(bfields)
-
- call read_bfield(bfields, number_of_atoms)
+ ! Get the number of locally treated atoms form the size of the output array
+ num_local_atoms = size(bfields)
+
+ ! Allocate an array for all atoms in the unit cell to read the files (which of course
+ ! contain the fields of every atom)
+ allocate(all_bfields(naez))
+
+ ! Read the files
+ call read_bfield(all_bfields)
if (lbfield_constr) then
- call read_bconstr(bfields, number_of_atoms)
+ call read_bconstr(all_bfields)
end if
-
+
+ ! Copy the locally treated atoms to the output
+ do ila = 1, num_local_atoms
+ bfields(ila) = all_bfields(atom_ids(ila))
+ end do
+
+ ! Forget the other atoms
+ deallocate(all_bfields)
end subroutine
!> Initialize a bfield_data struct. Allocates and calculates the shapefunction
@@ -99,14 +117,16 @@ contains
!> for each atom. The first line is treated as a header and skipped.
!> Intepreted as initial constraining bfield in cartesian coordinates, in Ry.
!-------------------------------------------------------------------------------
- subroutine read_bconstr(bfields, number_of_atoms)
+ subroutine read_bconstr(bfields)
type(bfield_data), dimension(:), intent(inout) :: bfields
- integer , intent(in) :: number_of_atoms
+ integer :: number_of_atoms
integer :: iatom
integer :: iostat
logical :: file_exists
+ number_of_atoms = size(bfields)
+
inquire(file='bconstr_in.dat', exist=file_exists)
if (file_exists) then
@@ -146,14 +166,16 @@ contains
!> 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)
+ subroutine read_bfield(bfields)
type(bfield_data), dimension(:), intent(inout) :: bfields
- integer , intent(in) :: number_of_atoms
-
+
+ integer :: number_of_atoms
integer :: iatom, iostat
character(256) :: linebuffer
logical :: file_exists
+ number_of_atoms = size(bfields)
+
inquire(file='bfield.dat', exist=file_exists)
if (file_exists) then
@@ -200,6 +222,7 @@ contains
end do
end subroutine read_bfield
+
!>------------------------------------------------------------------------------
!> Summary: Adds the magnetic field to the potential
!> Author: Sascha Brinker, Nicolas Essing