!-----------------------------------------------------------------------------------------!
! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
! This file is part of Jülich KKR code and available as free software under the conditions!
! of the MIT license as expressed in the LICENSE.md file in more detail. !
!-----------------------------------------------------------------------------------------!
!------------------------------------------------------------------------------------
!> Summary: Calculation of the \(\Delta t^{-1}\) matrix in the global frame of reference
!> Author:
!> Calculation of the \(\Delta t^{-1}\) matrix in the global frame of reference
!------------------------------------------------------------------------------------
!> @note Jonathan Chico: This routine seems to make use of the variables `naezd` and `natypd`, these
!> are unnecessary as they are duplicates of `natyp` and `naez`. These should be
!> unified.
!> @endnote
!------------------------------------------------------------------------------------
module mod_mssinit
contains
!-------------------------------------------------------------------------------
!> Summary: Calculation of the \(\Delta t^{-1}\) matrix in the global frame of reference
!> Author:
!> Category: single-site, KKRhost
!> Deprecated: False
!> Calculation of the \(\Delta t^{-1}\) matrix in the global frame of reference
!-------------------------------------------------------------------------------
!> @note Jonathan Chico: This routine seems to make use of the variables `naezd` and `natypd`, these
!> are unnecessary as they are duplicates of `natyp` and `naez`. These should be
!> unified.
!> @endnote
!-------------------------------------------------------------------------------
subroutine mssinit(ncpa,icpastart,tsst,msst,mssq,trefll,drotq,refpot,iqat,itoq, &
noq, conc, kmrot, natyp, naez) ! nrefd was taken out of
! calling list 1.2.2012
use :: global_variables
use :: mod_runoptions, only: print_tmat, set_tmat_noinversion, use_virtual_atoms, write_pkkr_input
use :: mod_mympi, only: myrank, master
use :: mod_datatypes, only: dp
use :: mod_rotate
use :: mod_cmatstr
use :: mod_cinit
use :: mod_constants, only : czero,cone
implicit none
integer, intent(in) :: naez !! Number of atoms in unit cell
integer, intent(in) :: ncpa !! NCPA = 0/1 CPA flag
integer, intent(in) :: kmrot !! 0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer, intent(in) :: natyp !! Number of kinds of atoms in unit cell
integer, intent(in) :: icpastart
integer, dimension(naezd), intent(in) :: noq !! Number of diff. atom types located
integer, dimension(natypd), intent(in) :: iqat !! The site on which an atom is located on a given site
integer, dimension(naezd), intent(in) :: refpot !! Ref. pot. card at position
integer, dimension(natypd,naezd), intent(in) :: itoq !! Kind of atom at site in elem. cell
real (kind=dp), dimension(natypd), intent(in) :: conc !! Concentration of a given atom
complex (kind=dp), dimension(lmmaxd, lmmaxd, natypd), intent(in) :: tsst !! t-matrix in the local frame
complex (kind=dp), dimension(lmmaxd, lmmaxd, naezd), intent(in) :: drotq !! Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation <> Oz or noncollinearity
complex (kind=dp), dimension(lmmaxd, lmmaxd, nrefd), intent(in) :: trefll
! .. Output variables
complex (kind=dp), dimension(lmmaxd, lmmaxd, natypd), intent(inout) :: msst !! (TSST-TREF)^(-1) in the LOCAL frame
complex (kind=dp), dimension(lmmaxd, lmmaxd, naezd), intent(out) :: mssq !! $$\Delta t^{-1}$$ matrix in the global frame
! .. Local variables
integer :: it, iq, rf, j, io, info, lm1, lm2, lp, ld, lmp, lmd
complex (kind=dp) :: zc
integer, dimension(lmmaxd) :: ipvt
complex (kind=dp), dimension(lmmaxd,lmmaxd) :: w1
complex (kind=dp), dimension(lmmaxd,lmmaxd) :: w2
! --> set up the Delta_t^-1 matrix (MSST) in the LOCAL frame
do it = 1, natyp
do j = 1, lmmaxd
call zcopy(lmmaxd, tsst(1,j,it), 1, msst(1,j,it), 1)
end do
iq = iqat(it)
rf = refpot(iq)
! ---> determine Delta_t = t(sys) - tmat(ref) = TSST - TREFLL
! in local frame
if (kmrot/=0) then
call rotate(trefll(1,1,rf), 'G->L', w1, lmmaxd, drotq(1,1,iq), lmmaxd)
else
do j = 1, lmmaxd
call zcopy(lmmaxd, trefll(1,j,rf), 1, w1(1,j), 1)
end do
end if
! --> inversion
do lm1 = 1, lmmaxd
do lm2 = 1, lmmaxd
msst(lm2, lm1, it) = (msst(lm2,lm1,it)-w1(lm2,lm1))
! CALL ZGETRI(LMMAXD,MSST(1,1,IT),LMMAXD,IPVT,W1,
end do
end do
! & LMMAXD*LMMAXD,INFO)
! ( set_tmat_noinversion ) THEN
! ( use_virtual_atoms ) THEN
if (.not. use_virtual_atoms) then
if (.not. set_tmat_noinversion) then
call zgetrf(lmmaxd, lmmaxd, msst(1,1,it), lmmaxd, ipvt, info)
do lm1 = 1, lmmaxd
do lm2 = 1, lmmaxd
if (lm1==lm2) then
w2(lm1, lm2) = cone
else
w2(lm1, lm2) = czero
end if
end do
end do
call zgetrs('N', lmmaxd, lmmaxd, msst(1,1,it), lmmaxd, ipvt, w2, lmmaxd, info)
do lm1 = 1, lmmaxd
do lm2 = 1, lmmaxd
msst(lm1, lm2, it) = w2(lm1, lm2)
end do
end do
end if
end if ! ======================================================================
end do
! ---> determine tmat(sys) - tmat(ref) = MSSQ - TREFLL
! because TSST is calculated in the LOCAL frame, if KMROT<>0
! it needs to be rotated prior to set the Delta matrix
! ---> set up the effective (on-site) Delta_t- and Delta_m-matrices
! using the Average T-matrix Approximation
! ICPASTART=1:
! m(IQ) = t(ATA) = SUM(it) c(it) * t(it)
! m(IQ) = t(ATA) - t_ref = Delta_t(ATA)
! m(IQ) = (Delta_t(ATA))^(-1)
! ICPASTART=2:
! m(IQ) = (Delta_t(ATA))^(-1) for l = 2
! m(IQ) = SUM(it) c(it)*m(it) with m(it)=t(it)^(-1)
! mssq(IQ) refer to the GLOBAL frame
! tsst(IT),msst(IT) refer to the LOCAL frame
! ----------------------------------------------------------------------
! write(*,*) 'test fivos mssinit IO,IQ,IT',IO,IQ,IT ! test fivos
call cinit(lmmaxd*lmmaxd*naez, mssq)
! ---> rotate MSSQ from the LOCAL to the GLOBAL frame if necessary
do iq = 1, naez
do io = 1, noq(iq)
it = itoq(io, iq)
zc = conc(it)
do j = 1, lmmaxd
call zaxpy(lmmaxd, zc, tsst(1,j,it), 1, mssq(1,j,iq), 1)
end do
end do
if (kmrot/=0) then
call rotate(mssq(1,1,iq), 'L->G', w1, lmmaxd, drotq(1,1,iq), lmmaxd)
do j = 1, lmmaxd
call zcopy(lmmaxd, w1(1,j), 1, mssq(1,j,iq), 1)
end do
end if
! ---> determine Delta_t = t(sys) - tmat(ref) = TSSQ - TREFLL
! in the GLOBAL frame
! write(*,*) 'RF',RF
rf = refpot(iq)
do lm1 = 1, lmmaxd
do lm2 = 1, lmmaxd
mssq(lm2, lm1, iq) = (mssq(lm2,lm1,iq)-trefll(lm2,lm1,rf))
! ----------------------------------------------------------------------
end do
end do
! store the Delta_t matrix
if (print_tmat) then
write (1337, *) 'IQ,IT,RF', iq, it, rf
write (1337, *) 'DELTA_TMATLL (', iq, ' )'
call cmatstr(' ', 1, mssq(1,1,iq), lmmaxd, lmmaxd, 2*krel+1, 2*krel+1, 0, 1.0e-8_dp, 6)
write (1337, *)
end if
! ----------------------------------------------------------------------
! fswrt
end do
! fswrt
! fswrt
! fswrt
if (write_pkkr_input .and. myrank==master) then ! fswrt
write (6801, '(A)') 'TMATLL(ie):' ! fswrt
do iq = 1, naez ! fswrt
do lm2 = 1, lmmaxd ! fswrt
do lm1 = 1, lmmaxd ! fswrt
write (6801, '(2ES25.16)') mssq(lm1, lm2, iq) ! fswrt
end do ! ----------------------------------------------------------------------
end do
end do ! MSSQ is now the Delta_t matrix in the
! GLOBAL frame
end if ! below, we determine (Delta_t)^(-1) in the
! GLOBAL frame
! ----------------------------------------------------------------------
! =======================================================================
! ---> loop over all atoms in unit cell, get Delta_t^(-1) = MSSQ
! ---> inversion
do iq = 1, naez
! CALL ZGETRI(LMMAXD,MSSQ(1,1,IQ),LMMAXD,IPVT,W1,
! & LMMAXD*LMMAXD,INFO)
! ( .not. set_tmat_noinversion ) THEN
! ( .not. use_virtual_atoms ) THEN
if (.not. use_virtual_atoms) then
if (.not. set_tmat_noinversion) then
call zgetrf(lmmaxd, lmmaxd, mssq(1,1,iq), lmmaxd, ipvt, info)
do lm1 = 1, lmmaxd
do lm2 = 1, lmmaxd
if (lm1==lm2) then
w2(lm1, lm2) = cone
else
w2(lm1, lm2) = czero
end if
end do
end do
call zgetrs('N', lmmaxd, lmmaxd, mssq(1,1,iq), lmmaxd, ipvt, w2, lmmaxd, info)
do lm1 = 1, lmmaxd
do lm2 = 1, lmmaxd
mssq(lm1, lm2, iq) = w2(lm1, lm2)
end do
end do
end if ! IQ = 1,NAEZ
end if ! stop
end do ! ============================================================IQ
! = 1,NAEZ
! ----------------------------------------------------------------------
! s-, p-, and f-terms: m(ata) = sum(q) c(q) * m(q) >>> AKAI
! ------------------------------------------ s,p blocks
if ((ncpa/=0) .and. (icpastart==2)) then
lp = 1
ld = 2
lmp = (krel+1)*(lp+1)**2
lmd = (krel+1)*(ld+1)**2 + 1
do iq = 1, naez
! ------------------------------------------ f block
do lm1 = 1, lmp
do lm2 = 1, lmp
mssq(lm1, lm2, iq) = czero
do io = 1, noq(iq)
it = itoq(io, iq)
mssq(lm1, lm2, iq) = mssq(lm1, lm2, iq) + conc(it)*msst(lm1, lm2, it)
end do
end do
end do
! IQ=1,NAEZ
do lm1 = lmd, lmmaxd
do lm2 = lmd, lmmaxd
mssq(lm1, lm2, iq) = czero
do io = 1, noq(iq)
it = itoq(io, iq)
mssq(lm1, lm2, iq) = mssq(lm1, lm2, iq) + conc(it)*msst(lm1, lm2, it)
end do
! ICPASTART.EQ.2
end do
end do
end do ! **********************************************************************
! nrefd was taken out of calling list 1.2.2012
end if
! Included 1.2.2012
return
end subroutine mssinit
end module mod_mssinit
