diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 7c2e39df92d5acc4749af9ee72419237ba484cba..0ff9ee4431894f5110b2b4c1f9551a6a436884b2 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -295,6 +295,7 @@ module CalculationData_mod
integer, intent(in) :: voronano
integer :: atom_id, ila, irmd
+ integer :: verbosity
call create(self%lattice_vectors, arrays%bravais) ! createLatticeVectors
@@ -385,8 +386,14 @@ module CalculationData_mod
call setup_iguess(self, dims, arrays%nofks, kmesh) ! setup storage for iguess
if (params%noncobfield) then
+ ! Output only as master, in that case copy the input parameter
+ verbosity = -1
+ if (mp%isMasterRank) verbosity = params%bfield_verbosity
+
! Initialize the noncolinear magnetic field. If present, read from disk
- call load_bfields_from_disk(self%bfields, params%constr_field, dims%naez, self%atom_ids)
+ call load_bfields_from_disk(self%bfields, params%external_bfield, &
+ verbosity, dims%naez, self%atom_ids, &
+ self%noco_data%angle_fix_mode)
! Initialize the fields
do ila = 1, self%num_local_atoms
call init_bfield(self%bfields(ila), dims%lmaxd, &
diff --git a/source/KKRnano/source/NonCollinearMagnetism_mod.F90 b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
index cf586ae2e2d4487fc7993aed656e7c9792eff197..6b5da416ebed6f86a012f723495f734235694ed6 100644
--- a/source/KKRnano/source/NonCollinearMagnetism_mod.F90
+++ b/source/KKRnano/source/NonCollinearMagnetism_mod.F90
@@ -33,7 +33,7 @@ SUBROUTINE tmat_newsolver(ie,nspin,lmax,zat,socscale, &
! lly, &
lmpotd,irmd_new,TmatN,soc,enable_quad_prec, &
bfield, imt, iteration_number, itscf0, itscf1, &
- lbfield, lbfield_constr, lbfield_trans, lbfield_mt)
+ lbfield, lbfield_trans, lbfield_mt)
! Code converted using TO_F90 by Alan Miller
! Date: 2016-04-18 Time: 14:58:02
@@ -68,7 +68,7 @@ type(bfield_data), intent(in) :: bfield !! Information on the noncoll
integer, intent(in) :: imt !! MT radius (index in cheb mesh)
integer, intent(in) :: iteration_number !! Current iteration number
integer, intent(in) :: itscf0, itscf1 !! Window of iterations when to apply fields
-logical, intent(in) :: lbfield, lbfield_constr !! Wheter to apply the fields
+logical, intent(in) :: lbfield !! Wheter to apply nonco bfields
logical, intent(in) :: lbfield_trans ! Apply only transveral
logical, intent(in) :: lbfield_mt ! Apply only up do MT radius
@@ -167,8 +167,7 @@ allocate(ull(nsra*lmmaxso,lmmaxso,irmdnew))
! add bfield
if (lbfield) then
call add_bfield(bfield, vnspll1, theta, phi, imt, iteration_number, &
- itscf0, itscf1, lbfield_constr, lbfield_trans, &
- lbfield_mt, .false.)
+ itscf0, itscf1, lbfield_trans, lbfield_mt, .false.)
end if
!c extend matrix for the SRA treatment
@@ -339,7 +338,7 @@ SUBROUTINE rhovalnew(ldorhoef,ielast,nsra,nspin,lmax,ez,wez,zat, &
den_out,espv,rho2ns,r2nef,gmatn, muorb, &
lpotd,lmaxd,irmd,irmd_new,iemxd,soc,enable_quad_prec, &
bfield, imt, iteration_number, itscf0, itscf1, &
- lbfield, lbfield_constr, ltorque, lbfield_trans, lbfield_mt)
+ lbfield, lbfield_trans, lbfield_mt)
! Code converted using TO_F90 by Alan Miller
! Date: 2016-04-21 Time: 11:39:57
@@ -395,8 +394,7 @@ type(bfield_data), intent(inout) :: bfield !! Information on the noncoll
integer, intent(in) :: imt !! MT radius (index in cheb mesh)
integer, intent(in) :: iteration_number !! Current iteration number
integer, intent(in) :: itscf0, itscf1 !! Window of iterations when to apply fields
-logical, intent(in) :: lbfield, lbfield_constr !! Wheter to apply the fields
-logical, intent(in) :: ltorque !! Whether to calculate torques
+logical, intent(in) :: lbfield !! Wheter to apply nonco bfields
logical, intent(in) :: lbfield_trans ! Apply only transveral
logical, intent(in) :: lbfield_mt ! Apply only up do MT radius
@@ -559,8 +557,7 @@ DO ie=1,ielast
! Add bfield
if (lbfield) then
call add_bfield(bfield, vnspll1, theta, phi, imt, iteration_number, &
- itscf0, itscf1, lbfield_constr, lbfield_trans, &
- lbfield_mt, .false.)
+ itscf0, itscf1, lbfield_trans, lbfield_mt, .false.)
end if
!c extend matrix for the SRA treatment
@@ -625,8 +622,7 @@ DO ie=1,ielast
! Add bfield
if (lbfield) then
call add_bfield(bfield, vnspll1, theta, phi, imt, iteration_number, &
- itscf0, itscf1, lbfield_constr, lbfield_trans, &
- lbfield_mt, .true.)
+ itscf0, itscf1, lbfield_trans, lbfield_mt, .true.)
end if
!c extend matrix for the SRA treatment
@@ -823,10 +819,10 @@ END DO
! Calculate torque
! Compare this position to KKhost: calling after the rho2nsc_loop, before cheb2oldgrid
-if (ltorque) then
+if (lbfield) then
call calc_torque(bfield, vins, rho2nsc, theta, phi, lmax, rpan_intervall, ipan_intervall, &
npan_tot, ncheb, imt1, iend, icleb, cleb, ifunm, thetasnew, &
- lbfield_constr, lbfield_mt, itscf0, itscf1, iteration_number, angle_fix_mode)
+ lbfield_mt, itscf0, itscf1, iteration_number, angle_fix_mode)
end if
allocate(rhotemp(irmdnew,lmpotd))
diff --git a/source/KKRnano/source/ScatteringCalculation_mod.F90 b/source/KKRnano/source/ScatteringCalculation_mod.F90
index 7e33e5c347278c7a211125f91e4ad6c190eafc05..31a4b6c8edb98f826f8440f53d4c0061ddd299c4 100644
--- a/source/KKRnano/source/ScatteringCalculation_mod.F90
+++ b/source/KKRnano/source/ScatteringCalculation_mod.F90
@@ -274,7 +274,7 @@ implicit none
kkr(ila)%TmatN(:,:,ispin),params%soc,params%enable_quad_prec, &
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)
+ params%noncobfield, params%trans_bfield, params%mt_bfield)
call rotatematrix(kkr(ila)%TmatN(:,:,ispin),noco%theta_noco(i1),noco%phi_noco(i1),lmmaxd,0)
else
diff --git a/source/KKRnano/source/bfield/bfield.f90 b/source/KKRnano/source/bfield/bfield.f90
index 3dc12d5b51550b0ca2e18d70679c11bbddf91440..4dd30e397a625a893ca27a0b28d8dfd837ebc9ea 100644
--- a/source/KKRnano/source/bfield/bfield.f90
+++ b/source/KKRnano/source/bfield/bfield.f90
@@ -38,16 +38,18 @@ 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 the locally treated atoms into an
- !> array of structs.
- subroutine load_bfields_from_disk(bfields, lbfield_constr, naez, atom_ids)
+ !> Load the external noncollinear magnetic field (if used) and the initial
+ !> guess for the constraining fields from disk.
+ !> This subroutine loads information for the locally treated atoms into a
+ !> given array of structs of the right size.
+ subroutine load_bfields_from_disk(bfields, external_bfield, verbosity, naez, &
+ atom_ids, fix_angle_modes)
type(bfield_data), intent(inout) :: bfields(:) !! Array for the read fields
- logical, intent(in) :: lbfield_constr !! Wheter constraint magnetism is used
+ logical, intent(in) :: external_bfield !! Whether to apply external nonco fields
+ integer, intent(in) :: verbosity !! Output verbosity
integer, intent(in) :: naez !! Number of atoms in the unit cell
integer(kind=4), dimension(:), intent(in) :: atom_ids !! Locally treated atoms
+ integer(kind=1), dimension(:), intent(in) :: fix_angle_modes
integer :: num_local_atoms ! number of atoms treated in this MPI rank
integer :: ila ! atom index
@@ -61,10 +63,8 @@ contains
allocate(all_bfields(naez))
! Read the files
- call read_bfield(all_bfields)
- if (lbfield_constr) then
- call read_bconstr(all_bfields)
- end if
+ call read_external_bfield(all_bfields, external_bfield, verbosity)
+ call read_constr_bfield_initial_guess(all_bfields, verbosity, fix_angle_modes)
! Copy the locally treated atoms to the output
do ila = 1, num_local_atoms
@@ -105,18 +105,19 @@ contains
end subroutine init_bfield
- !TODO save_bconst()
-
!-------------------------------------------------------------------------------
- !> Summary: Reads the atom-wise constraining field from bconstr.dat
+ !> Summary: Reads the atom-wise initial guess for the constraining magnetic
+ !> field from bconstr.dat
!> Author: MdSD, Nicolas Essing
!>
!> The file should contain three floating point values in each line and a line
!> 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)
+ subroutine read_constr_bfield_initial_guess(bfields, verbosity, fix_angle_modes)
type(bfield_data), dimension(:), intent(inout) :: bfields
+ integer, intent(in) :: verbosity
+ integer(kind=1), dimension(:), intent(in) :: fix_angle_modes
integer :: number_of_atoms
integer :: iatom
@@ -136,6 +137,19 @@ contains
write(*,*) "Error reading bconstr_in.dat"
stop
end if
+
+ ! In case constraint magnetism is not used for this atom, set the initial
+ ! guess to zero. Will not be updated in that case and can be added to the
+ ! potential without further checking on input parameters.
+ ! If an initial guess was provided that is not zero, give a warning.
+ if (.not. (fix_angle_modes(iatom) == 2 .or. fix_angle_modes(iatom) == 3)) then
+ if (any(bfields(iatom)%bfield_constr /= 0) .and. verbosity >= 0) then
+ write(*,'(2A,I3,2A)') 'Warning: Initial guess for constraint magnetic field ', &
+ 'for atom ', iatom, ' was not zero, but no constraint magnetism is ', &
+ 'used for this atom. Will be set to zero.'
+ end if
+ bfields(iatom)%bfield_constr(:) = 0
+ end if
end do
close(57493215)
else
@@ -145,43 +159,65 @@ contains
end do
end if
- write(*,*) ' ############################################################'
- write(*,*) ' input constraining fields'
- write(*,*) ' ############################################################'
- write(*,*) ' iatom Bx By Bz (in Ry)'
- do iatom = 1, number_of_atoms
- write(*,'(2X,I4,3(E16.8))') iatom, bfields(iatom)%bfield_constr(:)
- end do
- end subroutine read_bconstr
+ if (verbosity >= 3) then
+ ! Write detailed information
+ write(*,'(79("#"))')
+ write(*,'(2X,A)') 'Initial guess for constraining fields'
+ write(*,'(79("#"))')
+ write(*,'(2X,A4,3(7X,A7,3X))') 'atom','Bx [Ry]','By [Ry]','Bz [Ry]'
+ do iatom = 1, number_of_atoms
+ write(*,'(2X,I4,3(2X,E15.8))') iatom, bfields(iatom)%bfield_constr(:)
+ end do
+ write(*,'(79("#"))')
+ else if (verbosity >= 2) then
+ ! Give an overview
+ if (file_exists) then
+ write(*,'(A)') 'Initial constraining magnetic fields read from file.'
+ else
+ write(*,'(A)') 'Initial constraining magnetic fields set to zero.'
+ end if
+ else
+ ! No output
+ end if
+ end subroutine
!-------------------------------------------------------------------------------
- !> Summary: Reads the atom-wise magnetic field from bfield.dat
+ !> Summary: Reads the atom-wise external magnetic field from bfield.dat,
+ !> if it should be used according to the input parameters.
!> Author: Nicolas Essing
!>
+ !> If external fields shall not be used, the external field is set to zero and
+ !> an eventually present file is ignored.
+ !> If external fields shall be used and no file is present, the program stops
+ !> with an error.
!> The file should contain three numbers per line and one line per atom.
!> Read as 'theta phi bfield_strength' with the angles in degrees and the
- !> strength in Ry ( ! might get changed to Tesla ! )
+ !> strength in Ry.
!> Lines can be commented out with a # as first character.
!>------------------------------------------------------------------------------
- subroutine read_bfield(bfields)
+ subroutine read_external_bfield(bfields, external_bfield, verbosity)
type(bfield_data), dimension(:), intent(inout) :: bfields
+ logical, intent(in) :: external_bfield
+ integer, intent(in) :: verbosity
integer :: number_of_atoms
integer :: iatom, iostat
character(256) :: linebuffer
- logical :: file_exists
double precision, dimension(:), allocatable :: phi, theta, strength
number_of_atoms = size(bfields)
- inquire(file='bfield.dat', exist=file_exists)
-
allocate(phi(number_of_atoms), theta(number_of_atoms), strength(number_of_atoms))
- if (file_exists) then
+ if (external_bfield) then
open(unit=57493215, file='bfield.dat', iostat=iostat)
-
+ if (iostat /= 0) then
+ write(*,*) "I/O Error opening bfield.dat"
+ write(*,*) "If you do not want external nonco bfields, turn it of in the input.conf"
+ stop
+ end if
+
! manual loop over iatom because comments are allowed
iatom = 1
do while (iatom <= number_of_atoms)
@@ -214,14 +250,28 @@ contains
bfields(iatom)%bfield_ext(3) = strength(iatom) * cos(theta(iatom))
end do
- write(*,*) ' ###############################################'
- write(*,*) ' external non-collinear magnetic fields'
- write(*,*) ' ###############################################'
- write(*,*) ' iatom theta phi bfield (in Ry)'
- do iatom = 1, number_of_atoms
- write(*,'(2X,I4,3(E16.8))') iatom, theta(iatom), phi(iatom), strength(iatom)
- end do
- end subroutine read_bfield
+ if (verbosity >= 3) then
+ ! Write detailed information
+ write(*,'(79("#"))')
+ write(*,'(16X,A)') 'external non-collinear magnetic fields'
+ write(*,'(79("#"))')
+ write(*,'(2X,A4,3(5X,A11,1X))') 'atom', ' theta ', ' phi ', 'bfield [Ry]'
+ do iatom = 1, number_of_atoms
+ write(*,'(2X,I4,3(2X,E15.8))') iatom, theta(iatom), phi(iatom), strength(iatom)
+ end do
+ write(*,'(79("#"))')
+ else if (verbosity >= 2) then
+ ! Give an overview
+ if (external_bfield) then
+ write(*,'(A)') 'External non-collinear magnetic fields loaded from file.'
+ write(*,'(2X,A,E16.8)') 'Mean magnitude [Ry]:', sum(abs(strength)) / number_of_atoms
+ else
+ write(*,'(A)') 'Not applying external non-collinear magnetic fields.'
+ end if
+ else
+ ! No output
+ end if
+ end subroutine
!>------------------------------------------------------------------------------
@@ -234,7 +284,7 @@ contains
!> pauli matrices and B the combined bfield.
!>------------------------------------------------------------------------------
subroutine add_bfield(bfield, vnspll, theta, phi, imt, iteration_number, &
- itscf0, itscf1, lbfield_constr, lbfield_trans, &
+ itscf0, itscf1, lbfield_trans, &
lbfield_mt, transpose_bfield)
type(bfield_data), intent(in) :: bfield
double complex, dimension(:,:,:), intent(inout) :: vnspll ! The potential to add to
@@ -242,7 +292,6 @@ 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_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)
@@ -262,11 +311,10 @@ contains
lmmax = size(bfield%thetallmat, 1) ! size(vnspll, 1) is 2*lmmax
irmd = size(vnspll, 3)
- combined_bfields(:) = bfield%bfield_ext(:) ! start with external, is zero if unused
- if (lbfield_constr) then
- ! Add constraint field
- combined_bfields(:) = combined_bfields(:) + bfield%bfield_constr(:)
- end if
+ ! Add external and constraint field. If one of them is tured off by input
+ ! parameters or mode, it is zero, so this distinction does not have to be
+ ! done here.
+ combined_bfields(:) = bfield%bfield_ext(:) + bfield%bfield_constr(:)
if (lbfield_trans) then
dir(1) = sin(theta) * cos(phi)
@@ -312,8 +360,6 @@ contains
!------------------------------------------------------------------------------------
!> Summary: Shape function LL' expansion
!> Author: Sascha Brinker
- !> Category: KKRhost, geometry, new-mesh, shapefun
- !> Deprecated: False
!> Calculates the LL' expansion of the shape function similarly to vllmat_new.f90
!> @note The input shapefunction (single L) uses pointer arrays for the lm index.
!> The output does not need pointers!
diff --git a/source/KKRnano/source/bfield/torque.f90 b/source/KKRnano/source/bfield/torque.f90
index 7a3a704f3ea44d9ddf998d881cea034c08d7a296..485515e17495bb7bc56351ce7fa9fe563d365828 100644
--- a/source/KKRnano/source/bfield/torque.f90
+++ b/source/KKRnano/source/bfield/torque.f90
@@ -23,7 +23,7 @@ contains
!-------------------------------------------------------------------------------
subroutine calc_torque(bfield, vpot, rho2nsc, theta, phi, lmax, rpan_intervall, ipan_intervall, &
npan_tot, ncheb, imt, iend, icleb, cleb, ifunm, thetasnew, &
- lbfield_constr, lbfield_mt, itscf0, itscf1, iteration, constr_mode)
+ lbfield_mt, itscf0, itscf1, iteration, constr_mode)
type(bfield_data), intent(inout) :: bfield !! Information on the magnetic field
double precision, dimension(:,:,:), intent(in) :: vpot !! The potential
double complex, dimension(:,:,:), intent(in) :: rho2nsc !! complex density matrix
@@ -39,7 +39,6 @@ contains
double precision, dimension(:), intent(in) :: cleb !! Gaunt coefficients
integer , dimension(:), intent(in) :: ifunm !! pointer array for shapefun
double precision, dimension(:, :), intent(in) :: thetasnew !! shapefun on the Cheby mesh
- logical, intent(in) :: lbfield_constr !! Use constraint fields
logical, intent(in) :: lbfield_mt !! Use magnetic fields only inside the muffin tin
integer, intent(in) :: itscf0, itscf1 !! Apply magnetic fields between these iterations
integer, intent(in) :: iteration !! Current iteration
@@ -159,7 +158,7 @@ contains
end if
! Scf-cycle for constraint fields, based either on torque or on fields alone
- if (lbfield_constr .and. itscf0 <= iteration .and. iteration <= itscf1) then
+ if (itscf0 <= iteration .and. iteration <= itscf1) then
if (constr_mode == 3) then
bfield%bfield_constr(:) = bfield%bfield_constr(:) - bfield%mag_torque(:) / mag_mom_len
else if (constr_mode == 2) then
diff --git a/source/KKRnano/source/datastructures/InputParamsNew.txt b/source/KKRnano/source/datastructures/InputParamsNew.txt
index 20f704c84e87aa334142e4b9ae0fa300dc6a6419..14f9192109ecc9b44d5bd4454f6ad5630a49a784 100644
--- a/source/KKRnano/source/datastructures/InputParamsNew.txt
+++ b/source/KKRnano/source/datastructures/InputParamsNew.txt
@@ -126,21 +126,15 @@ d a_log 0.025D0
l enable_quad_prec .FALSE.
### [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.
-### [bfields] apply same field to all atoms (True) or individual fields to each atom (called lbfield_all in KKRhost code)
-l same_bfield .FALSE.
+### [bfields] turn on or off external non-collinear magnetic fields
+l external_bfield .FALSE.
### [bfields] apply only transversal bfield (called lbfield_trans in KKRhost code)
l trans_bfield .FALSE.
### [bfields] apply magnetic field only in the muffin-tin (called lbfield_mt in KKRhost code)
l mt_bfield .FALSE.
-### [bfields] calculate magnetic torque (called ltorque in KKRhost code)
-l torque .FALSE.
-### [bfields] spin (0), orbital (1), spin+orbial (2) fields (called ibfield in KKRhost code)
-i ibfield 0
-### [bfields] type of contraint (0 = torque, 1 = magnetic moment) (called ibfield_constr in KKRhost code)
-i iconstr 0
-### [bfields] start magnetic field at iteration itscf0 (called ibfield_itscf0 in KKRhost code)
+### [bfields] start applying magnetic field at iteration (called ibfield_itscf0 in KKRhost code)
i itbfield0 0
### [bfields] stop applying magnetic field after iteration itscf1 (called ibfield_itscf1 in KKRhost code)
i itbfield1 10000
+### [bfields] control verbosity concerning non-collinear magnetic fields
+i bfield_verbosity 2
diff --git a/source/KKRnano/source/datastructures/InputParams_mod.F90 b/source/KKRnano/source/datastructures/InputParams_mod.F90
index 73ebc527a28768c8bd95886b30f8f8af5d06ce50..a20d148244e721fd139264beef3e65d0af80f738 100644
--- a/source/KKRnano/source/datastructures/InputParams_mod.F90
+++ b/source/KKRnano/source/datastructures/InputParams_mod.F90
@@ -79,15 +79,12 @@ module InputParams_mod
double precision :: a_log
logical :: enable_quad_prec
logical :: noncobfield
- logical :: constr_field
- logical :: same_bfield
+ logical :: external_bfield
logical :: trans_bfield
logical :: mt_bfield
- logical :: torque
- integer :: ibfield
- integer :: iconstr
integer :: itbfield0
integer :: itbfield1
+ integer :: bfield_verbosity
endtype ! InputParams
@@ -657,21 +654,12 @@ integer function getValues(filename, self) result(ierror)
destroy_and_return
endif
- ierror = getValue(cr, "constr_field", self%constr_field , def=.FALSE.)
+ ierror = getValue(cr, "external_bfield", self%external_bfield , def=.FALSE.)
if (ierror == use_default) then
- write(*,*) "WARNING: Bad/no value given for constr_field. Set constr_field to .FALSE."
+ write(*,*) "WARNING: Bad/no value given for external_bfield. Set external_bfield to .FALSE."
ierror = 0 ! ok, no error
elseif (ierror /= 0) then
- write(*,*) "Bad/no value given for constr_field."
- destroy_and_return
- endif
-
- ierror = getValue(cr, "same_bfield", self%same_bfield , def=.FALSE.)
- if (ierror == use_default) then
- write(*,*) "WARNING: Bad/no value given for same_bfield. Set same_bfield to .FALSE."
- ierror = 0 ! ok, no error
- elseif (ierror /= 0) then
- write(*,*) "Bad/no value given for same_bfield."
+ write(*,*) "Bad/no value given for external_bfield."
destroy_and_return
endif
@@ -693,33 +681,6 @@ integer function getValues(filename, self) result(ierror)
destroy_and_return
endif
- ierror = getValue(cr, "torque", self%torque , def=.FALSE.)
- if (ierror == use_default) then
- write(*,*) "WARNING: Bad/no value given for torque. Set torque to .FALSE."
- ierror = 0 ! ok, no error
- elseif (ierror /= 0) then
- write(*,*) "Bad/no value given for torque."
- destroy_and_return
- endif
-
- ierror = getValue(cr, "ibfield", self%ibfield , def=0)
- if (ierror == use_default) then
- write(*,*) "WARNING: Bad/no value given for ibfield. Set ibfield to 0"
- ierror = 0 ! ok, no error
- elseif (ierror /= 0) then
- write(*,*) "Bad/no value given for ibfield."
- destroy_and_return
- endif
-
- ierror = getValue(cr, "iconstr", self%iconstr , def=0)
- if (ierror == use_default) then
- write(*,*) "WARNING: Bad/no value given for iconstr. Set iconstr to 0"
- ierror = 0 ! ok, no error
- elseif (ierror /= 0) then
- write(*,*) "Bad/no value given for iconstr."
- destroy_and_return
- endif
-
ierror = getValue(cr, "itbfield0", self%itbfield0 , def=0)
if (ierror == use_default) then
write(*,*) "WARNING: Bad/no value given for itbfield0. Set itbfield0 to 0"
@@ -738,6 +699,15 @@ integer function getValues(filename, self) result(ierror)
destroy_and_return
endif
+ ierror = getValue(cr, "bfield_verbosity", self%bfield_verbosity , def=2)
+ if (ierror == use_default) then
+ write(*,*) "WARNING: Bad/no value given for bfield_verbosity. Set bfield_verbosity to 2"
+ ierror = 0 ! ok, no error
+ elseif (ierror /= 0) then
+ write(*,*) "Bad/no value given for bfield_verbosity."
+ destroy_and_return
+ endif
+
write(*,*) "Finished reading information from input.conf"
destroy_and_return
#undef destroy_and_return
diff --git a/source/KKRnano/source/wrappers_mod.F90 b/source/KKRnano/source/wrappers_mod.F90
index 88f360b1beea6e07d3b59c51878441e20247c083..261a31d9959af303444e936072b0d50760ecea31 100644
--- a/source/KKRnano/source/wrappers_mod.F90
+++ b/source/KKRnano/source/wrappers_mod.F90
@@ -99,7 +99,7 @@ module wrappers_mod
den,espv,rho2ns,r2nef, gmatn(:,:,:,1), muorb, & ! just one spin component of gmatn needed
atomdata%potential%lpot,lmaxd,mesh%irmd,chebmesh%irmd_new,iemxd, params%soc,params%enable_quad_prec, &
bfield, imt, iteration_number, params%itbfield0, params%itbfield1, &
- params%noncobfield, params%constr_field, params%torque, params%trans_bfield, params%mt_bfield)
+ params%noncobfield, params%trans_bfield, params%mt_bfield)
! calculate correct orbital moment
do ispin=1,nspind