From bfe8b97c7645d6b8078ac63b7570011225a88be4 Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Thu, 28 Oct 2021 11:17:37 +0200
Subject: [PATCH] Cleaned up input parameters for nonco bfields.
Remove some inputs that were moved to atom-wise switches in
nonco_angle.dat and some for functionality that was not implemented.
Changed the rest to form a more consistent interface.
Keeping a switch to turn everything off. If that switch is turned on,
this implies calculating the torque and constraint magnetism in general.
The fields are calculated for all atoms where that is specified in
the nonco_angle.dat.
It does not anymore imply external fields: There is a new switch for that.
If that is turned on, a file with external fields must be provided.
Introduced a verbosity parameter for bfields, select between no output,
summary and detailed information.
See comments and documentation for details.
Changed output depending on the new input parameter.
---
source/KKRnano/source/CalculationData_mod.F90 | 9 +-
.../source/NonCollinearMagnetism_mod.F90 | 22 ++-
.../source/ScatteringCalculation_mod.F90 | 2 +-
source/KKRnano/source/bfield/bfield.f90 | 142 ++++++++++++------
source/KKRnano/source/bfield/torque.f90 | 5 +-
.../source/datastructures/InputParamsNew.txt | 16 +-
.../source/datastructures/InputParams_mod.F90 | 58 ++-----
source/KKRnano/source/wrappers_mod.F90 | 2 +-
8 files changed, 134 insertions(+), 122 deletions(-)
diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 7c2e39df9..0ff9ee443 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 cf586ae2e..6b5da416e 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 7e33e5c34..31a4b6c8e 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 3dc12d5b5..4dd30e397 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 7a3a704f3..485515e17 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 20f704c84..14f919210 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 73ebc527a..a20d14824 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 88f360b1b..261a31d99 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
--
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