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Commit 0bc7a8ae authored by Manuel Dias's avatar Manuel Dias
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tried to provide a consistent interface to the new wrappers for the scattering... 

tried to provide a consistent interface to the new wrappers for the scattering solutions; disabled old rllsll
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source/KKRhost/rhooutnew.f90
+ 4
− 2
View file @ 0bc7a8ae
...@@ -19,7 +19,7 @@ contains ...@@ -19,7 +19,7 @@ contains
!> Deprecated: False !> Deprecated: False
!> Calculation of the density for the new solver !> Calculation of the density for the new solver
subroutine rhooutnew(nsra, lmax, gmatll, ek, lmpot, df, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, & subroutine rhooutnew(nsra, lmax, gmatll, ek, lmpot, df, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, &
rll, ull, rllleft, sllleft, cden, cdenlm, cdenns, rho2nsc, corbital, gflle_part, rpan_intervall, ipan_intervall, nspin) rll, sll, ull, rllleft, sllleft, ullleft, cden, cdenlm, cdenns, rho2nsc, corbital, gflle_part, rpan_intervall, ipan_intervall, nspin)
use :: mod_constants, only: cone,czero,pi use :: mod_constants, only: cone,czero,pi
use :: mod_runoptions, only: calc_gmat_lm_full, use_ldau, decouple_spin_cheby use :: mod_runoptions, only: calc_gmat_lm_full, use_ldau, decouple_spin_cheby
...@@ -51,10 +51,12 @@ contains ...@@ -51,10 +51,12 @@ contains
real (kind=dp), dimension (0:ntotd), intent (in) :: rpan_intervall real (kind=dp), dimension (0:ntotd), intent (in) :: rpan_intervall
real (kind=dp), dimension (ntotd*(ncheb+1), nfund), intent (in) :: thetasnew real (kind=dp), dimension (ntotd*(ncheb+1), nfund), intent (in) :: thetasnew
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: gmatll !! GMATLL=diagonal elements of the G matrix (system) Note that SLL is not needed for calculation of density, only needed for calculation of Green function complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: gmatll !! GMATLL=diagonal elements of the G matrix (system) Note that SLL is not needed for calculation of density, only needed for calculation of Green function
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: ull
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: rll complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: rll
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: sll
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: ull
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: rllleft complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: rllleft
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: sllleft complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: sllleft
complex (kind=dp), dimension (nsra*lmmaxd, lmmaxd, irmdnew), intent (in) :: ullleft
! .. Output variables ! .. Output variables
complex (kind=dp), dimension (irmdnew, nspin*(1+korbit)), intent (out) :: cdenns complex (kind=dp), dimension (irmdnew, nspin*(1+korbit)), intent (out) :: cdenns
......
source/KKRhost/rhovalnew.F90
+ 48
− 28
View file @ 0bc7a8ae
...@@ -486,6 +486,19 @@ contains ...@@ -486,6 +486,19 @@ contains
lmmaxd,irmdnew,ith,nth,rll_was_read_in,sll_was_read_in, & lmmaxd,irmdnew,ith,nth,rll_was_read_in,sll_was_read_in, &
rllleft_was_read_in,sllleft_was_read_in) rllleft_was_read_in,sllleft_was_read_in)
end if end if
! MdSD: TEST
! if (myrank == 0) then
! write(*,'("In rhovalnew:")')
! write(*,'("nwfsavemax=",i4)') t_wavefunctions%nwfsavemax
! write(*,'("save_rll=",l4)') t_wavefunctions%save_rll
! write(*,'("save_sll=",l4)') t_wavefunctions%save_sll
! write(*,'("save_rllleft=",l4)') t_wavefunctions%save_rllleft
! write(*,'("save_sllleft=",l4)') t_wavefunctions%save_sllleft
! write(*,'("rll_was_read_in=",l4)') rll_was_read_in
! write(*,'("sll_was_read_in=",l4)') sll_was_read_in
! write(*,'("rllleft_was_read_in=",l4)') rllleft_was_read_in
! write(*,'("sllleft_was_read_in=",l4)') sllleft_was_read_in
! end if
! recalculate wavefuntions, also include left solution ! recalculate wavefuntions, also include left solution
! contruct the spin-orbit coupling hamiltonian and add to potential ! contruct the spin-orbit coupling hamiltonian and add to potential
...@@ -497,7 +510,7 @@ contains ...@@ -497,7 +510,7 @@ contains
end if end if
! Add magnetic field ! Add magnetic field
if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then if (t_params%bfield%lbfield) then
imt1 = ipan_intervall(t_params%npan_log+t_params%npan_eq) + 1 imt1 = ipan_intervall(t_params%npan_log+t_params%npan_eq) + 1
call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),& call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'1',vnspll2(:,:,:), & t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'1',vnspll2(:,:,:), &
...@@ -554,15 +567,19 @@ contains ...@@ -554,15 +567,19 @@ contains
! faster calculation of RLL. ! faster calculation of RLL.
! no irregular solutions SLL are needed in self-consistent iterations ! no irregular solutions SLL are needed in self-consistent iterations
! because the density depends only on RLL, RLLLEFT and SLLLEFT ! because the density depends only on RLL, RLLLEFT and SLLLEFT
if (.not.set_cheby_nospeedup .and. .not. (calc_exchange_couplings .or. write_pkkr_operators)) then call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ull(:,:,:,ith), rll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ull(:,:,:,ith), rll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, & nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick, alphall)
hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick, alphall) ! MdSD: right now it seems that sll is not used for anything
! call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), rll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, & ! if (set_cheby_nospeedup .or. calc_exchange_couplings .or. write_pkkr_operators) then
! hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick, alphall) ! call sll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), sll(:,:,:,ith), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
else ! nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick)
call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rll(:,:,:,ith), sll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, & ! MdSD: this is the old interface
hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alphall) ! call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rll(:,:,:,ith), sll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, &
end if ! hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alphall)
! MdSD: if using the old rllsll this is needed for rhooutnew
! ull(:,:,:,ith) = rll(:,:,:,ith)
! end if
! MdSD: if using the old rllsll check if this is needed
if (nsra==2) then if (nsra==2) then
ull(lmmaxd+1:nvec*lmmaxd, :, :, ith) = ull(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight ull(lmmaxd+1:nvec*lmmaxd, :, :, ith) = ull(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
rll(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rll(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight rll(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rll(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
...@@ -584,7 +601,7 @@ contains ...@@ -584,7 +601,7 @@ contains
end if end if
! Add magnetic field ! Add magnetic field
if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then if (t_params%bfield%lbfield) then
call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),& call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'transpose',vnspll2(:,:,:), & t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'transpose',vnspll2(:,:,:), &
vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1))) vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1)))
...@@ -632,15 +649,14 @@ contains ...@@ -632,15 +649,14 @@ contains
tmattemp = czero tmattemp = czero
alphall = czero alphall = czero
! faster calculation of RLLLEFT and SLLLEFT. ! faster calculation of RLLLEFT and SLLLEFT.
if (.not.set_cheby_nospeedup .and. .not. (calc_exchange_couplings .or. write_pkkr_operators)) then call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ullleft(:,:,:,ith), rllleft(:,:,:,ith), tmattemp, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ullleft(:,:,:,ith), rllleft(:,:,:,ith), tmattemp, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, & nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick, alphall)
jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick, alphall) call sll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), sllleft(:,:,:,ith), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
call sll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), sllleft(:,:,:,ith), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, & nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick)
hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick) ! MdSD: this is the old interface
else ! call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), tmattemp, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), tmattemp, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, & ! jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alphall)
jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alphall) ! MdSD: if using the old rllsll check if this is needed
end if
if (nsra==2) then if (nsra==2) then
ullleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = ullleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight ullleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = ullleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
...@@ -680,9 +696,10 @@ contains ...@@ -680,9 +696,10 @@ contains
end do end do
! calculate density ! calculate density
! MdSD: modified the interface to allow for all types of scattering solutions; some can be dummy arguments
call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, df, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, rll(:,:,:,ith), & ! SLL(:,:,:,ith), commented out since sll is not used in rhooutnew call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, df, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, &
ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), rho2nsc_loop(:,:,:,ie), 0, gflle(:,:,ie,iq), rpan_intervall, ipan_intervall, nspin/(nspin-korbit)) rll(:,:,:,ith), sll(:,:,:,ith), ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), ullleft(:,:,:,ith), &
cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), rho2nsc_loop(:,:,:,ie), 0, gflle(:,:,ie,iq), rpan_intervall, ipan_intervall, nspin/(nspin-korbit))
do jspin = 1, nspin/(nspin-korbit)*(1+korbit) do jspin = 1, nspin/(nspin-korbit)*(1+korbit)
...@@ -730,9 +747,10 @@ contains ...@@ -730,9 +747,10 @@ contains
! Get charge at the Fermi energy (IELAST) ! Get charge at the Fermi energy (IELAST)
!------------------------------------------------------------------------------ !------------------------------------------------------------------------------
if (ie==ielast .and. ldorhoef) then if (ie==ielast .and. ldorhoef) then
call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, cone, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, rll(:,:,:,ith), & ! SLL(:,:,:,ith), ! commented out since sll is not used in rhooutnew ! MdSD: modified the interface to allow for all types of scattering solutions; some can be dummy arguments
ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), r2nefc_loop(:,:,:,ith), 0, gflle_part(:,:,ith), rpan_intervall, & call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, cone, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, &
ipan_intervall, nspin/(nspin-korbit)) rll(:,:,:,ith), sll(:,:,:,ith), ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), ullleft(:,:,:,ith), &
cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), r2nefc_loop(:,:,:,ith), 0, gflle_part(:,:,ith), rpan_intervall, ipan_intervall, nspin/(nspin-korbit))
end if end if
!------------------------------------------------------------------------------ !------------------------------------------------------------------------------
...@@ -744,8 +762,10 @@ contains ...@@ -744,8 +762,10 @@ contains
proj(2) = sin(phi)*sin(theta) proj(2) = sin(phi)*sin(theta)
proj(3) = cos(theta) proj(3) = cos(theta)
do iorb = 1, 3 do iorb = 1, 3
call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, cone, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, rll(:,:,:,ith), & ! SLL(:,:,:,ith), ! commented out since sll is not used in rhooutnew ! MdSD: modified the interface to allow for all types of scattering solutions; some can be dummy arguments
ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), r2orbc(:,:,:,ith), iorb, gflle_part(:,:,ith), rpan_intervall, ipan_intervall, nspin) call rhooutnew(nsra, lmax, gmatll(1,1,ie), ek, lmpotd, cone, npan_tot, ncheb, cleb, icleb, iend, irmdnew, thetasnew, ifunm, imt1, lmsp, &
rll(:,:,:,ith), sll(:,:,:,ith), ull(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), ullleft(:,:,:,ith), &
cden(:,:,:,ith), cdenlm(:,:,:,ith), cdenns(:,:,ith), r2orbc(:,:,:,ith), iorb, gflle_part(:,:,ith), rpan_intervall, ipan_intervall, nspin)
do jspin = 1, nspin*(1+korbit) do jspin = 1, nspin*(1+korbit)
if (jspin<=2) then if (jspin<=2) then
do lm1 = 0, lmax do lm1 = 0, lmax
......
source/KKRhost/tmat_newsolver.F90
+ 33
− 20
View file @ 0bc7a8ae
...@@ -56,6 +56,7 @@ contains ...@@ -56,6 +56,7 @@ contains
use :: mod_jijhelp, only: calc_dtmatjij use :: mod_jijhelp, only: calc_dtmatjij
use :: mod_calcsph, only: calcsph use :: mod_calcsph, only: calcsph
use :: mod_rll_global_solutions, only: rll_global_solutions use :: mod_rll_global_solutions, only: rll_global_solutions
use :: mod_sll_global_solutions, only: sll_global_solutions ! MdSD: TEST
use :: mod_rllsllsourceterms, only: rllsllsourceterms use :: mod_rllsllsourceterms, only: rllsllsourceterms
use :: mod_rllsll, only: rllsll use :: mod_rllsll, only: rllsll
use :: mod_spinorbit_ham, only: spinorbit_ham use :: mod_spinorbit_ham, only: spinorbit_ham
...@@ -278,6 +279,15 @@ contains ...@@ -278,6 +279,15 @@ contains
if (stop_1b .and. .not. write_pkkr_operators) then if (stop_1b .and. .not. write_pkkr_operators) then
t_wavefunctions%nwfsavemax = 0 t_wavefunctions%nwfsavemax = 0
end if end if
! MdSD: TEST
! if (myrank == 0) then
! write(*,'("In tmat_newsolver:")')
! write(*,'("nwfsavemax=",i4)') t_wavefunctions%nwfsavemax
! write(*,'("save_rll=",l4)') t_wavefunctions%save_rll
! write(*,'("save_sll=",l4)') t_wavefunctions%save_sll
! write(*,'("save_rllleft=",l4)') t_wavefunctions%save_rllleft
! write(*,'("save_sllleft=",l4)') t_wavefunctions%save_sllleft
! end if
end if end if
#ifdef CPP_OMP #ifdef CPP_OMP
...@@ -356,7 +366,7 @@ contains ...@@ -356,7 +366,7 @@ contains
end if end if
! Add magnetic field ! Add magnetic field
if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then if (t_params%bfield%lbfield) then
! MdSD: constraining fields ! MdSD: constraining fields
if (t_inc%i_write>1) then if (t_inc%i_write>1) then
write (1337,'("tmat_newsolver: myrank=",i8," iatom=",i8)') myrank, i1 write (1337,'("tmat_newsolver: myrank=",i8," iatom=",i8)') myrank, i1
...@@ -513,16 +523,17 @@ contains ...@@ -513,16 +523,17 @@ contains
! faster calculation of RLL. ! faster calculation of RLL.
! no irregular solutions are needed in self-consistent iterations ! no irregular solutions are needed in self-consistent iterations
! because the t-matrix depends only on RLL ! because the t-matrix depends only on RLL
if (.not. set_cheby_nospeedup .and. .not. (calc_exchange_couplings .or. write_pkkr_operators) .and. .not.calc_wronskian) then call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ull(:,:,:,ith), rll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
! call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ull(:,:,:,ith), rll(:,:,:,ith), tmat0(:,:), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, & nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick, alphall)
! jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick, alpha0(:,:)) ! MdSD: check if these are actually needed except in rhovalnew
call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ull(:,:,:,ith), rll(:,:,:,ith), tmatll, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, & if (calc_wronskian) then
hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick, alphall) call sll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), sll(:,:,:,ith), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
else nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', use_sratrick)
call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rll(:,:,:,ith), sll(:,:,:,ith), tmat0(:,:), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alpha0(:,:))
end if end if
! MdSD: this is the old interface
! call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rll(:,:,:,ith), sll(:,:,:,ith), tmat0(:,:), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
! jlk_index, hlk(:,:,ith), jlk(:,:,ith), hlk2(:,:,ith), jlk2(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alpha0(:,:))
! MdSD: if using the old rllsll check if this is needed
if (nsra==2) then if (nsra==2) then
rll(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rll(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight rll(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rll(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
sll(lmmaxd+1:nvec*lmmaxd, :, :, ith) = sll(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight sll(lmmaxd+1:nvec*lmmaxd, :, :, ith) = sll(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
...@@ -622,7 +633,7 @@ contains ...@@ -622,7 +633,7 @@ contains
if ( t_dtmatjij_at%calculate .or. (t_wavefunctions%isave_wavefun(i1,ie)>0 .and. & if ( t_dtmatjij_at%calculate .or. (t_wavefunctions%isave_wavefun(i1,ie)>0 .and. &
(t_wavefunctions%save_rllleft .or. t_wavefunctions%save_sllleft)) .or. & (t_wavefunctions%save_rllleft .or. t_wavefunctions%save_sllleft)) .or. &
((write_rhoq_input .and. ie==2) .and. (i1==mu0)) .or. & ! rhoqtest ((write_rhoq_input .and. ie==2) .and. (i1==mu0)) .or. & ! rhoqtest
calc_wronskian ) then calc_exchange_couplings .or. write_pkkr_operators .or. calc_wronskian ) then ! MdSD: seems to make more sense to check here than below
! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Calculate the left-hand side solution this needs to be done for the ! Calculate the left-hand side solution this needs to be done for the
! calculation of t-matrices for Jij tensor or if wavefunctions should be saved ! calculation of t-matrices for Jij tensor or if wavefunctions should be saved
...@@ -634,7 +645,7 @@ contains ...@@ -634,7 +645,7 @@ contains
nrmaxd,vnspll0(:,:,:),vnspll2(:,:,:),'transpose') nrmaxd,vnspll0(:,:,:),vnspll2(:,:,:),'transpose')
! Add magnetic field ! Add magnetic field
if ( t_params%bfield%lbfield .or. t_params%bfield%lbfield_constr ) then if (t_params%bfield%lbfield) then
call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),& call add_bfield(t_params%bfield,i1,lmax,nspin,irmdnew,imt1,iend,ncheb,theta,phi,t_params%ifunm1(:,t_params%ntcell(i1)),&
t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'transpose',vnspll2(:,:,:), & t_params%icleb,t_params%cleb(:,1),t_params%thetasnew(1:irmdnew,:,t_params%ntcell(i1)),'transpose',vnspll2(:,:,:), &
vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1))) vnspll1(:,:,:,ith),t_params%bfield%thetallmat(:,:,1:irmdnew,t_params%ntcell(i1)))
...@@ -683,15 +694,17 @@ contains ...@@ -683,15 +694,17 @@ contains
! notice that exchange the order of left and right hankel/bessel functions ! notice that exchange the order of left and right hankel/bessel functions
tmat0 = czero tmat0 = czero
alpha0 = czero ! LLY alpha0 = czero ! LLY
! faster calculation of RLL. call rll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), ull(:,:,:,ith), rllleft(:,:,:,ith), tmat0, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
! no left solutions are needed in self-consistent iterations nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick, alpha0)
! because the t-matrix depends only on RLL ! MdSD: check if these are actually needed except in rhovalnew
if (.not. set_cheby_nospeedup .and. .not. ( calc_exchange_couplings .or. write_pkkr_operators) .and. .not.calc_wronskian) then if (calc_wronskian) then
! do nothing call sll_global_solutions(rpan_intervall, rnew, vnspll(:,:,:,ith), sllleft(:,:,:,ith), ncheb, npan_tot, lmmaxd, nvec*lmmaxd, &
else nsra*(1+korbit)*(lmax+1), irmdnew, nsra, jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', use_sratrick)
call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), tmat0, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alpha0)
end if end if
! MdSD: this is the old interface
! call rllsll(rpan_intervall, rnew, vnspll(:,:,:,ith), rllleft(:,:,:,ith), sllleft(:,:,:,ith), tmat0, ncheb, npan_tot, lmmaxd, nvec*lmmaxd, nsra*(1+korbit)*(lmax+1), irmdnew, nsra, &
! jlk_index, hlk2(:,:,ith), jlk2(:,:,ith), hlk(:,:,ith), jlk(:,:,ith), gmatprefactor, '1', '1', '0', use_sratrick, alpha0)
! MdSD: if using the old rllsll check if this is needed
if (nsra==2) then if (nsra==2) then
rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = rllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
sllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = sllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight sllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith) = sllleft(lmmaxd+1:nvec*lmmaxd, :, :, ith)/cvlight
......
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