eveqnsv.f90

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! Copyright (C) 2002-2010 J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl,
! F. Bultmark, F. Cricchio and L. Nordstrom.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
subroutine eveqnsv(ngp,igpig,vgpc,apwalm,evalfv,evecfv,evalsv_,evecsv)
use modmain
use moddftu
use modomp
implicit none
! arguments
integer, intent(in) :: ngp,igpig(ngkmax)
real(8), intent(in) :: vgpc(3,ngkmax)
complex(8), intent(in) :: apwalm(ngkmax,apwordmax,lmmaxapw,natmtot)
real(8), intent(in) :: evalfv(nstfv)
complex(8), intent(in) :: evecfv(nmatmax,nstfv)
real(8), intent(out) :: evalsv_(nstsv)
complex(8), intent(out) :: evecsv(nstsv,nstsv)
! local variables
logical todsb,socz
integer ld,ist,jst,ispn,is,ias
integer nrc,nrci,nrco,irco,irc
integer l,lm,nm,npc,npc2,npci,ipco
integer ngp2,igp,i0,i,j,nj,nthd
real(8) ca,cb,a(3),asp(3,3),b(3),t1
real(8) ts0,ts1
complex(8) z1,z2,z3
complex(4) c1
! automatic arrays
complex(8) wfmt2(npcmtmax),wfmt4(npcmtmax,3)
complex(8) wfmt31(npcmtmax),wfmt32(npcmtmax),wfmt33(npcmtmax)
complex(4) wfmt5(npcmtmax),wfgp1(ngkmax),wfgp2(ngkmax),wfgp3(ngkmax)
complex(4) wfir1(ngtc),wfir2(ngtc),y(nstfv)
! allocatable arrays
complex(4), allocatable :: wfmt0(:,:),wfgp0(:,:)
complex(8), allocatable :: wfmt1(:,:)
! external functions
real(4), external :: sdot
! no calculation of second-variational eigenvectors
if (.not.tevecsv) then
  evalsv_(1:nstsv)=evalfv(1:nstsv)
  evecsv(1:nstsv,1:nstsv)=0.d0
  do i=1,nstsv
    evecsv(i,i)=1.d0
  end do
  return
end if
call timesec(ts0)
! coupling constant of the external A-field (-1/c)
ca=-1.d0/solsc
if (tafield) a(1:3)=ca*afieldc(1:3)
if (tafsp) asp(1:3,1:3)=ca*afspc(1:3,1:3)
! coupling constant of the external field (g_e/4c)
cb=gfacte/(4.d0*solsc)
! check if the off-diagonal spin block of the Hamiltonian is required
todsb=(spinpol.and.(ncmag.or.spinorb))
! special case of spin-orbit coupling and collinear magnetism
socz=(spinorb.and.cmagz)
ld=lmmaxdm*nspinor
! zero the second-variational Hamiltonian (stored in the eigenvector array)
evecsv(1:nstsv,1:nstsv)=0.d0
! set the diagonal elements equal to the first-variational eigenvalues
do ispn=1,nspinor
  do ist=1,nstfv
    i=nstfv*(ispn-1)+ist
    evecsv(i,i)=evalfv(ist)
  end do
end do
call holdthd(nstfv,nthd)
!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(wfmt2,wfmt31,wfmt32,wfmt33,wfmt4,wfmt5) &
!$OMP PRIVATE(wfir1,wfir2,wfgp1,wfgp2,wfgp3,y) &
!$OMP PRIVATE(ias,is,nrc,nrci,nrco,irco,npc,npc2) &
!$OMP PRIVATE(npci,ipco,b,ist,jst,irc,t1,i0,i,j) &
!$OMP PRIVATE(z1,z2,z3,l,nm,lm,nj,igp,c1) &
!$OMP NUM_THREADS(nthd)
!-------------------------!
!     muffin-tin part     !
!-------------------------!
!$OMP SINGLE
allocate(wfmt0(npcmtmax,nstfv),wfmt1(npcmtmax,nstfv))
!$OMP END SINGLE
! begin loop over atoms
do ias=1,natmtot
  is=idxis(ias)
  nrc=nrcmt(is)
  nrci=nrcmti(is)
  nrco=nrc-nrci
  irco=nrci+1
  npc=npcmt(is)
  npc2=npc*2
  npci=npcmti(is)
  ipco=npci+1
! B-field-orbit coupling
  if (bforb) then
    if (tbdip) then
! external plus average muffin-tin dipole field
      b(1:3)=cb*(bfieldc(1:3)+bdmta(1:3,ias))
    else
! external field only
      b(1:3)=cb*bfieldc(1:3)
    end if
  end if
! compute the first-variational wavefunctions
!$OMP DO SCHEDULE(DYNAMIC)
  do ist=1,nstfv
    call wfmtfv(ias,ngp,apwalm(:,:,:,ias),evecfv(:,ist),wfmt1(:,ist))
! multiply wavefunction by integration weights and store as single-precision
    call zcfmtwr(nrc,nrci,wr2cmt(:,is),wfmt1(:,ist),wfmt0(:,ist))
  end do
!$OMP END DO
! begin loop over states
!$OMP DO SCHEDULE(DYNAMIC)
  do jst=1,nstfv
    if (spinpol) then
! convert wavefunction to spherical coordinates
      call zbsht(nrc,nrci,wfmt1(:,jst),wfmt2)
! apply Kohn-Sham effective magnetic field
      wfmt32(1:npc)=bsmt(1:npc,ias,ndmag)*wfmt2(1:npc)
! convert to spherical harmonics
      call zfsht(nrc,nrci,wfmt32,wfmt31)
! non-collinear magnetic field
      if (socz) then
        wfmt33(1:npc)=0.d0
      else if (ncmag) then
        wfmt32(1:npc)=cmplx(bsmt(1:npc,ias,1),-bsmt(1:npc,ias,2),8)*wfmt2(1:npc)
        call zfsht(nrc,nrci,wfmt32,wfmt33)
      end if
      wfmt32(1:npc)=-wfmt31(1:npc)
! apply spin-orbit or B-field-orbit coupling if required
      if (spinorb.or.bforb) then
        call lopzflmn(lmaxi,nrci,lmmaxi,wfmt1(1,jst),wfmt4,wfmt4(1,2), &
         wfmt4(1,3))
        call lopzflmn(lmaxo,nrco,lmmaxo,wfmt1(ipco,jst),wfmt4(ipco,1), &
         wfmt4(ipco,2),wfmt4(ipco,3))
! spin-orbit coupling
        if (spinorb) then
! inner part of muffin-tin
          do irc=1,nrci
            t1=socfr(irc,ias)
            i0=lmmaxi*(irc-1)
            do i=i0+1,i0+lmmaxi
              wfmt31(i)=wfmt31(i)+t1*wfmt4(i,3)
              wfmt32(i)=wfmt32(i)-t1*wfmt4(i,3)
              wfmt33(i)=wfmt33(i)+t1*(wfmt4(i,1)+zmi*wfmt4(i,2))
            end do
          end do
! outer part of muffin-tin
          do irc=irco,nrc
            t1=socfr(irc,ias)
            i0=npci+lmmaxo*(irc-irco)
            do i=i0+1,i0+lmmaxo
              wfmt31(i)=wfmt31(i)+t1*wfmt4(i,3)
              wfmt32(i)=wfmt32(i)-t1*wfmt4(i,3)
              wfmt33(i)=wfmt33(i)+t1*(wfmt4(i,1)+zmi*wfmt4(i,2))
            end do
          end do
        end if
! B-field-orbit coupling
        if (bforb) then
          do i=1,npc
            z1=b(1)*wfmt4(i,1)+b(2)*wfmt4(i,2)+b(3)*wfmt4(i,3)
            wfmt31(i)=wfmt31(i)+z1
            wfmt32(i)=wfmt32(i)+z1
          end do
        end if
      end if
    else
      wfmt31(1:npc)=0.d0
    end if
! apply muffin-tin DFT+U potential matrix if required
    if (tvmatmt) then
      do l=0,lmaxdm
        if (tvmmt(l,ias)) then
          nm=2*l+1
          lm=l**2+1
          i=npci+lm
          if (l <= lmaxi) then
            call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,1,lm,1,ias),ld, &
             wfmt1(lm,jst),lmmaxi,zone,wfmt31(lm),lmmaxi)
          end if
          call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,1,lm,1,ias),ld, &
           wfmt1(i,jst),lmmaxo,zone,wfmt31(i),lmmaxo)
          if (spinpol) then
            if (l <= lmaxi) then
              call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,2,lm,2,ias),ld, &
               wfmt1(lm,jst),lmmaxi,zone,wfmt32(lm),lmmaxi)
            end if
            call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,2,lm,2,ias),ld, &
             wfmt1(i,jst),lmmaxo,zone,wfmt32(i),lmmaxo)
            if (todsb) then
              if (l <= lmaxi) then
                call zgemm('N','N',nm,nrci,nm,zone,vmatmt(lm,1,lm,2,ias),ld, &
                 wfmt1(lm,jst),lmmaxi,zone,wfmt33(lm),lmmaxi)
              end if
              call zgemm('N','N',nm,nrco,nm,zone,vmatmt(lm,1,lm,2,ias),ld, &
               wfmt1(i,jst),lmmaxo,zone,wfmt33(i),lmmaxo)
            end if
          end if
        end if
      end do
    end if
! apply vector potential if required
    if (tafield.or.tafsp) then
      call gradzfmt(nrc,nrci,rlcmt(:,-1,is),wcrcmt(:,:,is),wfmt1(:,jst), &
       npcmtmax,wfmt4)
      if (tafield) then
        do i=1,npc
          z1=zmi*(a(1)*wfmt4(i,1)+a(2)*wfmt4(i,2)+a(3)*wfmt4(i,3))
          wfmt31(i)=wfmt31(i)+z1
          if (spinpol) wfmt32(i)=wfmt32(i)+z1
        end do
      end if
! apply spin-dependent vector potential if required
      if (tafsp) then
        do i=1,npc
          z3=zmi*(asp(1,3)*wfmt4(i,1)+asp(2,3)*wfmt4(i,2)+asp(3,3)*wfmt4(i,3))
          wfmt31(i)=wfmt31(i)+z3
          wfmt32(i)=wfmt32(i)-z3
          if (ncmag) then
            z1=asp(1,1)*wfmt4(i,1)+asp(2,1)*wfmt4(i,2)+asp(3,1)*wfmt4(i,3)
            z2=asp(1,2)*wfmt4(i,1)+asp(2,2)*wfmt4(i,2)+asp(3,2)*wfmt4(i,3)
            wfmt33(i)=wfmt33(i)+zmi*z1-z2
          end if
        end do
      end if
    end if
! add to second-variational Hamiltonian matrix
    nj=jst-1
! upper diagonal block
    wfmt5(1:npc)=wfmt31(1:npc)
    call cgemv('C',npc,nj,cone,wfmt0,npcmtmax,wfmt5,1,czero,y,1)
    evecsv(1:nj,jst)=evecsv(1:nj,jst)+y(1:nj)
    evecsv(jst,jst)=evecsv(jst,jst)+sdot(npc2,wfmt0(:,jst),1,wfmt5,1)
    if (spinpol) then
      j=jst+nstfv
! lower diagonal block
      wfmt5(1:npc)=wfmt32(1:npc)
      call cgemv('C',npc,nj,cone,wfmt0,npcmtmax,wfmt5,1,czero,y,1)
      evecsv(nstfv+1:nstfv+nj,j)=evecsv(nstfv+1:nstfv+nj,j)+y(1:nj)
      evecsv(j,j)=evecsv(j,j)+sdot(npc2,wfmt0(:,jst),1,wfmt5,1)
! off-diagonal block
      if (todsb) then
        wfmt5(1:npc)=wfmt33(1:npc)
        call cgemv('C',npc,nstfv,cone,wfmt0,npcmtmax,wfmt5,1,czero,y,1)
        evecsv(1:nstfv,j)=evecsv(1:nstfv,j)+y(1:nstfv)
      end if
    end if
! end loop over states
  end do
!$OMP END DO
! end loop over atoms
end do
!$OMP SINGLE
deallocate(wfmt0,wfmt1)
!$OMP END SINGLE
!---------------------------!
!     interstitial part     !
!---------------------------!
if (spinpol.or.tafield) then
!$OMP SINGLE
  if (socz) todsb=.false.
  ngp2=ngp*2
  allocate(wfgp0(ngp,nstfv))
!$OMP END SINGLE
! make single-precision copy of wavefunction
!$OMP DO SCHEDULE(DYNAMIC)
  do ist=1,nstfv
    wfgp0(1:ngp,ist)=evecfv(1:ngp,ist)
  end do
!$OMP END DO
! begin loop over states
!$OMP DO SCHEDULE(DYNAMIC)
  do jst=1,nstfv
    wfir1(1:ngtc)=0.e0
    do igp=1,ngp
      wfir1(igfc(igpig(igp)))=wfgp0(igp,jst)
    end do
! Fourier transform wavefunction to real-space
    call cfftifc(3,ngdgc,1,wfir1)
! multiply with magnetic field and transform to G-space
    if (spinpol) then
      wfir2(1:ngtc)=bsirc(1:ngtc,ndmag)*wfir1(1:ngtc)
      call cfftifc(3,ngdgc,-1,wfir2)
      do igp=1,ngp
        wfgp1(igp)=wfir2(igfc(igpig(igp)))
      end do
      wfgp2(1:ngp)=-wfgp1(1:ngp)
      if (ncmag) then
        wfir2(1:ngtc)=cmplx(bsirc(1:ngtc,1),-bsirc(1:ngtc,2),8)*wfir1(1:ngtc)
        call cfftifc(3,ngdgc,-1,wfir2)
        do igp=1,ngp
          wfgp3(igp)=wfir2(igfc(igpig(igp)))
        end do
      end if
    else
      wfgp1(1:ngp)=0.e0
    end if
! apply vector potential if required
    if (tafield) then
      wfir1(1:ngtc)=0.e0
      do igp=1,ngp
        t1=a(1)*vgpc(1,igp)+a(2)*vgpc(2,igp)+a(3)*vgpc(3,igp)
        wfir1(igfc(igpig(igp)))=t1*wfgp0(igp,jst)
      end do
      call cfftifc(3,ngdgc,1,wfir1)
      wfir1(1:ngtc)=wfir1(1:ngtc)*cfrc(1:ngtc)
      call cfftifc(3,ngdgc,-1,wfir1)
      do igp=1,ngp
        c1=wfir1(igfc(igpig(igp)))
        wfgp1(igp)=wfgp1(igp)+c1
        if (spinpol) wfgp2(igp)=wfgp2(igp)+c1
      end do
    end if
! apply spin-dependent vector potential if required
    if (tafsp) then
      do j=1,3
        if (sum(abs(asp(1:3,j))) < 1.d-8) cycle
        wfir1(1:ngtc)=0.e0
        do igp=1,ngp
          t1=asp(1,j)*vgpc(1,igp)+asp(2,j)*vgpc(2,igp)+asp(3,j)*vgpc(3,igp)
          wfir1(igfc(igpig(igp)))=t1*wfgp0(igp,jst)
        end do
        call cfftifc(3,ngdgc,1,wfir1)
        wfir1(1:ngtc)=wfir1(1:ngtc)*cfrc(1:ngtc)
        call cfftifc(3,ngdgc,-1,wfir1)
        if (j == 1) then
          do igp=1,ngp
            wfgp3(igp)=wfgp3(igp)+wfir1(igfc(igpig(igp)))
          end do
        else if (j == 2) then
          do igp=1,ngp
            c1=wfir1(igfc(igpig(igp)))
            wfgp3(igp)=wfgp3(igp)+cmi*c1
          end do
        else
          do igp=1,ngp
            c1=wfir1(igfc(igpig(igp)))
            wfgp1(igp)=wfgp1(igp)+c1
            wfgp2(igp)=wfgp2(igp)-c1
          end do
        end if
      end do
    end if
! add to second-variational Hamiltonian matrix
    nj=jst-1
! upper diagonal block
    call cgemv('C',ngp,nj,cone,wfgp0,ngp,wfgp1,1,czero,y,1)
    evecsv(1:nj,jst)=evecsv(1:nj,jst)+y(1:nj)
    evecsv(jst,jst)=evecsv(jst,jst)+sdot(ngp2,wfgp0(:,jst),1,wfgp1,1)
    if (spinpol) then
      j=jst+nstfv
! lower diagonal block
      call cgemv('C',ngp,nj,cone,wfgp0,ngp,wfgp2,1,czero,y,1)
      evecsv(nstfv+1:nstfv+nj,j)=evecsv(nstfv+1:nstfv+nj,j)+y(1:nj)
      evecsv(j,j)=evecsv(j,j)+sdot(ngp2,wfgp0(:,jst),1,wfgp2,1)
! off-diagonal block
      if (todsb) then
        call cgemv('C',ngp,nstfv,cone,wfgp0,ngp,wfgp3,1,czero,y,1)
        evecsv(1:nstfv,j)=evecsv(1:nstfv,j)+y(1:nstfv)
      end if
    end if
! end loop over states
  end do
!$OMP END DO
!$OMP SINGLE
  deallocate(wfgp0)
!$OMP END SINGLE
end if
!$OMP END PARALLEL
call freethd(nthd)
if (ncmag.or.spinorb.or.(.not.spinpol)) then
! spins are coupled; or spin-unpolarised: full diagonalisation
  call eveqnzh(nstsv,nstsv,evecsv,evalsv_)
else
! spins not coupled: block diagonalise H
  call eveqnzh(nstfv,nstsv,evecsv,evalsv_)
  evecsv(nstfv+1:nstsv,1:nstfv)=0.d0
  evecsv(1:nstfv,nstfv+1:nstsv)=0.d0
  i=nstfv+1
  call eveqnzh(nstfv,nstsv,evecsv(i,i),evalsv_(i))
end if
call timesec(ts1)
!$OMP ATOMIC
timesv=timesv+ts1-ts0
end subroutine