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Commit 86978a32 authored by Nicolas Essing's avatar Nicolas Essing
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Fixed a bug concerning the initialization of the magnetic fields. 

In CalculationData, the bfield is read for every atom and then initialized
only for the locally treated atoms. Thus, the bfield has to be accessed
differently from the other quantities that are only allocated for the
local atoms.

Also, I restructured and commented lots of code while looking for the bug.
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source/KKRnano/source/CalculationData_mod.F90
+ 4
− 4
View file @ 86978a32
......@@ -387,12 +387,12 @@ module CalculationData_mod
! 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(atom_id)%npan_tot, self%cheb_mesh_a(atom_id)%npan_lognew, &
self%cheb_mesh_a(atom_id)%npan_eqnew, self%cheb_mesh_a(atom_id)%ncheb, &
self%cheb_mesh_a(atom_id)%ipan_intervall, self%cheb_mesh_a(atom_id)%thetasnew, &
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(atom_id)%ifunm)
self%cell_a(ila)%ifunm)
end do
endsubroutine ! constructEverything
......
source/KKRnano/source/bfield/bfield.f90
+ 98
− 125
View file @ 86978a32
......@@ -7,9 +7,8 @@
!------------------------------------------------------------------------------------
!> Summary: Module storing the run options and the paramters for bfields and constraining fields
!>
!> Written by Sascha Brinker, ported from KKRhost to KKRnano by the other two.
!>
!> Author: Sascha Brinker, Eduardo Mendive, Nicolas Essing
!> Written by Sascha Brinker, ported from KKRhost to KKRnano by the other two.
!------------------------------------------------------------------------------------
module mod_bfield
......@@ -58,16 +57,14 @@ contains
end subroutine
subroutine init_bfield(lbfield, lbfield_constr, bfield, lmax, &
npan_tot, npan_log, npan_eq, ncheb, ipan_intervall, thetasnew, &
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
integer, intent(in) :: npan_tot !! Chebyshev mesh resolution
integer, intent(in) :: npan_log !! Chebyshev mesh resolution
integer, intent(in) :: npan_eq !! Chebyshev mesh resolution
integer, intent(in) :: ncheb !! Chebyshev mesh resolution
integer, dimension(:), intent(in) :: ipan_intervall !! Indices for important radial points in the mesh
double precision, dimension(:,:), intent(in) :: thetasnew !! Interpolated shape function in Chebychev mesh
integer, intent (in) :: iend !! Number of nonzero gaunt coefficients
......@@ -79,9 +76,7 @@ contains
integer :: i_stat
ncleb = size(cleb)
irmdnew = npan_tot*(ncheb+1)
!TODO? assert size(theasnew) == irmdnew
irmdnew = size(thetasnew, 1) ! npan_tot*(ncheb+1)
! 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
......@@ -90,7 +85,7 @@ contains
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)
iend, irmdnew, thetasnew, ifunm, icleb, cleb)
end if
end subroutine init_bfield
......@@ -99,11 +94,11 @@ contains
!-------------------------------------------------------------------------------
!> Summary: Reads the atom-wise constraining field from bconstr.dat
!> Author: MdSD
!> Category: KKRhost, bfield
!> Deprecated: False
!> the file has the format:
!> bz by bz (in Ry), mspin (in muB)
!> 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, number_of_atoms)
type(bfield_data), dimension(:), intent(inout) :: bfields
......@@ -111,24 +106,23 @@ contains
integer :: iatom
integer :: iostat
open(unit=57493215, file='bconstr_in.dat', iostat=iostat)
if (iostat == 0) then
read(57493215,*) ! skip header
logical :: file_exists
inquire(file='bconstr_in.dat', exist=file_exists)
if (file_exists) then
open(unit=57493215, file='bconstr_in.dat', iostat=iostat)
read(57493215, *) ! skip header
do iatom = 1, number_of_atoms
read(57493215,*,iostat=iostat) bfields(iatom)%bfield_constr(:)
if (iostat > 0) then
! iostat should be zero normally and negative in last line, positive is error
read(57493215, *, iostat=iostat) bfields(iatom)%bfield_constr(:)
if (iostat /= 0) then
write(*,*) "Error reading bconstr_in.dat"
stop
end if
end do
if (iostat >= 0) then
! still zero means there are more lines
write(*,*) "Error reading bconstr_in.dat or file too long"
end if
close(57493215)
else
! No 'bconstr_in.dat' given, use default 0
do iatom = 1, number_of_atoms
bfields(iatom)%bfield_constr(:) = 0.
end do
......@@ -146,11 +140,12 @@ contains
!-------------------------------------------------------------------------------
!> Summary: Reads the atom-wise magnetic field from bfield.dat
!> Author: Sascha Brinker
!> Category: KKRhost, bfield
!> Deprecated: False
!> the file has the format:
!> theta phi bfield_strength (in Tesla)
!> Author: Nicolas Essing
!>
!> 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 ! )
!> Lines can be commented out with a # as first character.
!-------------------------------------------------------------------------------
subroutine read_bfield(bfields,number_of_atoms)
type(bfield_data), dimension(:), intent(inout) :: bfields
......@@ -166,22 +161,23 @@ contains
stop
end if
! manual loop over iatom because comments are allowed
iatom = 1
do while ((iostat == 0) .and. (iatom <= number_of_atoms))
read(57493215, *, iostat=iostat) linebuffer
if (linebuffer(1:1) == '#') continue ! input line commented out, get next line
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(*,*) "Malformatted line in bfield.dat."
write(*,*) "Error parsing a line in bfield.dat"
stop
end if
iatom = iatom + 1
end do
close(57493215)
if (iatom <= number_of_atoms + 1) then
write(*,*) "Error reading bfield.dat or file too short"
stop
end if
write(*,*) ' ###############################################'
write(*,*) ' external non-collinear magnetic fields'
......@@ -194,7 +190,7 @@ contains
bfields(iatom)%bfield(1) = bfields(iatom)%bfield_strength*cos(bfields(iatom)%phi)*sin(bfields(iatom)%theta)
bfields(iatom)%bfield(2) = bfields(iatom)%bfield_strength*sin(bfields(iatom)%phi)*sin(bfields(iatom)%theta)
bfields(iatom)%bfield(3) = bfields(iatom)%bfield_strength*cos(bfields(iatom)%theta)
write(*,'(" ",i4,3es16.8)') iatom, bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
write(*,'(2X,I4,3(E16.8))') iatom, bfields(iatom)%theta, bfields(iatom)%phi, bfields(iatom)%bfield_strength
end do
end subroutine read_bfield
......@@ -211,99 +207,76 @@ contains
!> @endnote
!------------------------------------------------------------------------------------
subroutine calc_thetallmat(thetansll, lmax, imt1, iend, irmdnew, thetasnew, ifunm, icleb, cleb)
integer , intent (in) :: lmax !! Angular momentum cut-off
integer , intent (in) :: imt1 !! index muffin-tin radius
integer , intent (in) :: iend !! Number of nonzero gaunt coefficients
integer , intent (in) :: irmdnew !! number of radials point on the Cheby mesh
integer, dimension(:,:), intent (in) :: icleb !! Pointer array
double precision, dimension(:), intent (in) :: cleb !! GAUNT coefficients (GAUNT)
double precision, dimension(:, :), intent (in) :: thetasnew !! shapefun on the Cheby mesh
integer, dimension(1:(2*lmax+1)**2) , intent (in) :: ifunm !! pointer array for shapefun ! Check index and dimensions!!!!!
double precision, dimension((lmax+1)**2,(lmax+1)**2,irmdnew), intent (out) :: thetansll !! LL' expansion of the shapefunction
!------------------------------------------------------------------------------------
double precision,parameter :: rfpi=3.5449077018110318
double precision,dimension(1:irmdnew,1:(2*lmax+1)**2) :: shapefun_mod
double precision :: c0ll
integer :: lmmax
integer :: lmmax2
integer :: ilm
integer :: ifun
integer :: ir
integer :: lm1
integer :: lm2
integer :: lm3
integer :: j
c0ll = 1d0/rfpi
lmmax = (lmax+1)**2
lmmax2 = (2*lmax+1)**2
shapefun_mod(:,:) = 0.d0
shapefun_mod(1:imt1,1) = rfpi ! is multipled by C_LL^0
shapefun_mod(imt1+1:irmdnew,1) = thetasnew(imt1+1:irmdnew,1)
! convert from pointer to real ilmdo ilm=2,lmmax2
do ilm=2,lmmax2
ifun = ifunm(ilm)
if(.not. ifun == 0) then !shapefun%lmused(ilm)==1) then
!if(myrank==master .and. debug) write(17*iatom**2,'(" converted ifun= ",i4," to ilm= ",i4)') ifun, ilm
shapefun_mod(imt1+1:irmdnew,ilm) = thetasnew(imt1+1:irmdnew,ifun)
double precision, dimension(:,:,:), intent (out) :: thetansll !! LL' expansion of the shapefunction
integer, intent (in) :: lmax !! Angular momentum cut-off
integer, intent (in) :: imt1 !! index muffin-tin radius
integer, intent (in) :: iend !! Number of nonzero gaunt coefficients
integer, dimension(:,:), intent (in) :: icleb !! l and m values for the Gaunt coefficients
double precision, dimension(:), intent (in) :: cleb !! Gaunt coefficients
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 :: c0ll = 1.d0 / rfpi
integer :: irmdnew ! number of radials point on the Chebyshev mesh
integer :: lmmax ! number of angular momentum entries
integer :: lmmax2
integer :: ifun
integer :: lm1, lm2, lm3 ! angular momentum indices
integer :: ir ! radial index
integer :: j ! index for loop over Gaunt coeffs
double precision, dimension(:,:), allocatable :: shapefun_mod
lmmax = (lmax+1)**2
lmmax2 = (2*lmax+1)**2
irmdnew = size(thetasnew, 1) ! npan_tot*(ncheb+1)
allocate(shapefun_mod(irmdnew, lmmax2))
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
do lm1 = 2, lmmax2
ifun = ifunm(lm1)
if(.not. ifun == 0) then !shapefun%lmused(lm1)==1) then
shapefun_mod(imt1+1:, lm1) = thetasnew(imt1+1:, ifun)
end if
end do
!if(myrank==master .and. debug) write(17*iatom**2,'(" cellnew%shapefun = ")')
!do ilm= 1,lmmax2
! if(sum(abs(thetasnew(:,ilm)))>1e-8) then
! if(myrank==master .and. debug) write(17*iatom**2,'(i4,1000es16.8)') ilm, thetasnew(:,ilm)
! end if
!end do
!if(myrank==master .and. debug) write(17*iatom**2,'(" shapefun_mod = ")')
!do ilm= 1,lmmax2
! if(sum(abs(shapefun_mod(:,ilm)))>1e-8) then
! if(myrank==master .and. debug) write(17*iatom**2,'(i4,1000es16.8)') ilm, shapefun_mod(:,ilm)
! end if
!end do
thetansll(:,:,:)=0.d0
thetansll(:,:,:) = 0.d0
! diagonal part (not contained in gaunt-coeff)
do ilm = 1,lmmax
thetansll(ilm,ilm,:) = shapefun_mod(:,1)*c0ll
do lm1 = 1, lmmax
thetansll(lm1,lm1,:) = shapefun_mod(:,1) * c0ll
end do
!write(*,'("ifunm=",1000i4)') ifunm(:)
do j = 1,iend !gauntcoeff%iend
lm1 = icleb(j, 1)! gauntcoeff%icleb(j,1) ! lmax
lm2 = icleb(j, 2)! gauntcoeff%icleb(j,2) ! lmax
lm3 = icleb(j, 3)! gauntcoeff%icleb(j,3) ! 2*lmax
!write(17*iatom**2,'("lm1,lm2,lm3 =",3i4,2es16.8)') lm1,lm2,lm3,cleb(j)
if(lm1<= lmmax .and. lm2 <= lmmax .and. lm3<= lmmax2) then
ifun = ifunm(lm3)
if(.not. ifun == 0) then !shapefun%lmused(ilm)==1) then
!write(*,'("lm1,lm2,lm3,cleb",3i4,10e16.8)') lm1,lm2,lm3,cleb(j)
do ir = 1,irmdnew!cellnew%nrmaxnew
thetansll(lm1,lm2,ir) = thetansll(lm1,lm2,ir)+cleb(j)*shapefun_mod(ir,lm3)
thetansll(lm2,lm1,ir) = thetansll(lm2,lm1,ir)+cleb(j)*shapefun_mod(ir,lm3)
end do
end if
! This is effectivly a summation over one angular momentum index lm3 for each
! combination of lm1, lm2. Iterate instead over the flattened array cleb
! containing the Gaunt coefficients and extract the angular momentum
! indices for each j.
do j = 1, iend
lm1 = icleb(j, 1)
lm2 = icleb(j, 2)
lm3 = icleb(j, 3)
if (lm1 > lmmax .or. lm2 > lmmax .or. lm3 > lmmax2) then
! I think this should not happen, as icleb should only map to valid values
! for lm1,lm2,lm3.
!TODO check that and remove this warning
write(*,*) "Warning from calc_thetallmat in bfield.F90: Maybe invalid values in icleb:"
write(*,*) j, lm1, lm2, lm3, lmmax, lmmax2
cycle ! Gaunt coeffs zero
end if
if (ifunm(lm3) == 0) then
cycle ! Some symmetry related to shapefunction, I think
end if
do ir = 1, irmdnew
thetansll(lm1,lm2,ir) = thetansll(lm1,lm2,ir) + cleb(j) * shapefun_mod(ir,lm3)
thetansll(lm2,lm1,ir) = thetansll(lm2,lm1,ir) + cleb(j) * shapefun_mod(ir,lm3)
end do
end do
!do lm1 = 1,lmmax
! do lm2 = 1,lm1-1
! do ir = 1, irmdnew
! thetansll(ir,lm2,lm1) = thetansll(ir,lm1,lm2)
! end do
! end do
!end do
!if(myrank==master .and. debug) write(17*iatom**2,'(" thetansll = ")')
!do lm1=1,lmmax
! do lm2=1,lmmax
! if(sum(abs(thetansll(:,lm1,lm2)))>1e-8) then
! if(myrank==master .and. debug) write(17*iatom**2,'(2i4,1000es16.8)') lm1, lm2, thetansll(:,lm1,lm2)
! end if
! end do
!end do
end subroutine calc_thetallmat
end module mod_bfield
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