diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 325be4c2224eee98d90129d4063adf27fe649884..222aea4d47e2302b81c6eefa6bcf1056526c0c88 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -141,7 +141,9 @@ module CalculationData_mod
! 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(self%bfields(dims%naez))
+ if (params%noncobfield) then
+ allocate(self%bfields(dims%naez))
+ end if
allocate(self%atom_ids(num_local_atoms))
@@ -225,7 +227,9 @@ module CalculationData_mod
deallocate(self%ldau_data_a, stat=ist)
deallocate(self%jij_data_a, stat=ist)
deallocate(self%atom_ids, stat=ist)
- deallocate(self%bfields, stat=ist)
+ if (allocated(self%bfields)) then
+ deallocate(self%bfields, stat=ist)
+ end if
endsubroutine ! destroy
@@ -382,18 +386,20 @@ module CalculationData_mod
! write(*,*) __FILE__,__LINE__," setup_iguess deavtivated for DEBUG!"
call setup_iguess(self, dims, arrays%nofks, kmesh) ! setup storage for iguess
- ! Initialize the noncolinear magnetic field. If present, read from disk
- call load_bfields_from_disk(self%bfields, params%noncobfield, params%constr_field)
- ! For the local atoms, initialize some 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(params%noncobfield, params%constr_field, 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), &
- self%cell_a(ila)%ifunm)
- end do
+ 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
+ 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, &
+ 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), &
+ self%cell_a(ila)%ifunm)
+ end do
+ end if
endsubroutine ! constructEverything
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index a6291fa775b343ff5d07d7f2c552f134e160e8eb..57797d6282ebfab2be4aad603e8138269daf7f5a 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -37,28 +37,24 @@ module mod_bfield
contains
- subroutine load_bfields_from_disk(bfields, lbfield, lbfield_constr)
+ subroutine load_bfields_from_disk(bfields, lbfield_constr)
type(bfield_data), allocatable :: bfields(:)
- logical, intent(in) :: lbfield
logical, intent(in) :: lbfield_constr
integer :: number_of_atoms
number_of_atoms = size(bfields)
- if (lbfield) then
- call read_bfield(bfields, number_of_atoms)
- end if
+ call read_bfield(bfields, number_of_atoms)
if (lbfield_constr) then
call read_bconstr(bfields, number_of_atoms)
end if
end subroutine
- subroutine init_bfield(lbfield, lbfield_constr, bfield, lmax, &
+ subroutine init_bfield(lbfield_constr, bfield, lmax, &
npan_log, npan_eq, ipan_intervall, thetasnew, &
iend, icleb, cleb, ifunm)
- logical, intent(in) :: lbfield !! Whether to use external nonco bfields
logical, intent(in) :: lbfield_constr !! Whether to use constraint bfields
type(bfield_data), intent(inout) :: bfield !! The bfield data
integer, intent(in) :: lmax !! Angular momentum cutoff
@@ -80,12 +76,9 @@ contains
! Calculate the LL' expansion of the shape function in the new mesh which
! is needed to convolute the magnetic field (only done once and stored to
! safe computing time)
- ! TODO: the ".or. lbfield_constr" is not present in host. Is it only needed for externals?
- if(lbfield .or. lbfield_constr) then
- allocate (bfield%thetallmat((lmax+1)**2,(lmax+1)**2,irmdnew), stat=i_stat)
- call calc_thetallmat(bfield%thetallmat, lmax, ipan_intervall(npan_log+npan_eq) + 1, &
- iend, irmdnew, thetasnew, ifunm, icleb, cleb)
- end if
+ allocate (bfield%thetallmat((lmax+1)**2,(lmax+1)**2,irmdnew), stat=i_stat)
+ call calc_thetallmat(bfield%thetallmat, lmax, ipan_intervall(npan_log+npan_eq) + 1, &
+ iend, irmdnew, thetasnew, ifunm, icleb, cleb)
end subroutine init_bfield
@@ -152,32 +145,39 @@ contains
integer :: iatom, iostat
character(256) :: linebuffer
+ logical :: file_exists
+
+ inquire(file='bfield.dat', exist=file_exists)
- open(unit=57493215, file='bfield.dat', iostat=iostat)
- if (iostat /= 0) then
- write(*,*) "Error reading bfield.dat."
- write(*,*) "Provide correct file or turn off magnetic fields."
- stop
+ if (file_exists) then
+ open(unit=57493215, file='bfield.dat', iostat=iostat)
+
+ ! manual loop over iatom because comments are allowed
+ iatom = 1
+ do while (iatom <= number_of_atoms)
+ read(57493215, '(A)', iostat=iostat) linebuffer
+ if (iostat /= 0) then
+ write(*,*) "I/O Error while reading bfield.dat"
+ stop
+ end if
+ if (linebuffer(1:1) == '#') cycle ! input line commented out
+ read(linebuffer, *, iostat=iostat) bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
+ if (iostat /= 0) then
+ write(*,*) "Error parsing a line in bfield.dat"
+ stop
+ end if
+ iatom = iatom + 1
+ end do
+ close(57493215)
+ else
+ ! No 'bfield.dat' given, use default 0
+ do iatom = 1, number_of_atoms
+ bfields(iatom)%theta = 0.
+ bfields(iatom)%phi = 0.
+ bfields(iatom)%bfield_strength = 0.
+ end do
end if
- ! manual loop over iatom because comments are allowed
- iatom = 1
- do while (iatom <= number_of_atoms)
- read(57493215, '(A)', iostat=iostat) linebuffer
- if (iostat /= 0) then
- write(*,*) "I/O Error while reading bfield.dat"
- stop
- end if
- if (linebuffer(1:1) == '#') cycle ! input line commented out
- read(linebuffer, *, iostat=iostat) bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
- if (iostat /= 0) then
- write(*,*) "Error parsing a line in bfield.dat"
- stop
- end if
- iatom = iatom + 1
- end do
- close(57493215)
-
write(*,*) ' ###############################################'
write(*,*) ' external non-collinear magnetic fields'
write(*,*) ' ###############################################'
@@ -203,7 +203,7 @@ contains
!> pauli matrices and B the combined bfield.
!>------------------------------------------------------------------------------
subroutine add_bfield(bfield, vnspll, theta, phi, imt, iteration_number, &
- itscf0, itscf1, lbfield, lbfield_constr, lbfield_trans, &
+ itscf0, itscf1, 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
@@ -211,7 +211,7 @@ contains
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_constr !! Wheter to use constraint 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)
@@ -222,11 +222,17 @@ contains
double complex, dimension(2,2) :: bfield_mat ! bfield times pauli matrices
double complex :: temp ! used to transpose the matrix
+ ! If the current iteration is not in the window the magneti fields should be
+ ! applied, return without changing the potential
+ if (iteration_number < itscf0 .or. iteration_number > itscf1) then
+ return
+ end if
+
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
+ if (lbfield_constr) then
! Add constraint field
combined_bfields(:) = combined_bfields(:) + bfield%bfield_constr(:)
end if
diff --git a/source/KKRnano/source/datastructures/InputParamsNew.txt b/source/KKRnano/source/datastructures/InputParamsNew.txt
index 4f4edb2cecbef3fb0c76f2cc022539d129ddfeda..20f704c84e87aa334142e4b9ae0fa300dc6a6419 100644
--- a/source/KKRnano/source/datastructures/InputParamsNew.txt
+++ b/source/KKRnano/source/datastructures/InputParamsNew.txt
@@ -124,7 +124,7 @@ d r_log 0.1D0
d a_log 0.025D0
### unknown
l enable_quad_prec .FALSE.
-### [bfields] external magnetic field, non-collinear magnetic field (called lbfield in KKRhost code)
+### [bfields] turn on or off everything concerning non-collinear magnetic fields (called lbfield in KKRhost code)
l noncobfield .FALSE.
### [bfields] constraining fields, non-collinear magnetic field (called lbfield_constr in KKRhost code)
l constr_field .FALSE.