readstate.f90

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! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.

!BOP
! !ROUTINE: readstate
! !INTERFACE:
subroutine readstate
! !USES:
use modmain
use moddftu
! !DESCRIPTION:
!   Reads in the charge density and other relevant variables from the file
!   {\tt STATE.OUT}. Checks for version and parameter compatibility.
!
! !REVISION HISTORY:
!   Created May 2003 (JKD)
!EOP
!BOC
implicit none
! local variables
logical spinpol_
integer is,ia,ias,lmmax,lm,ir,jr
integer idm,jdm,mapidm(3),ios
integer i1,i2,i3,j1,j2,j3,n
integer version_(3)
integer nspecies_,natoms_,lmmaxo_
integer nrmt_(maxspecies),nrmtmax_
integer nrcmt_(maxspecies),nrcmtmax_
integer ngridg_(3),ngtot_,ngvec_
integer ndmag_,nspinor_,fsmtype_,ftmtype_
integer dftu_,lmmaxdm_,xcgrad_
real(8) t1
! allocatable arrays
integer, allocatable :: mapir(:)
real(8), allocatable :: rsp_(:,:),rcmt_(:,:)
real(8), allocatable :: wcrmt_(:,:,:),wcrcmt_(:,:,:)
real(8), allocatable :: rfmt_(:,:,:),rfir_(:)
real(8), allocatable :: rvfmt_(:,:,:,:),rvfir_(:,:)
real(8), allocatable :: rvfcmt_(:,:,:,:),rfmt(:,:)
real(8), allocatable :: bfsmcmt_(:,:),fi(:),fo(:)
complex(8), allocatable :: vsig_(:)
complex(8), allocatable :: vmatmt_(:,:,:,:,:),vmftm_(:,:,:,:,:)
open(100,file='STATE'//trim(filext),form='UNFORMATTED',action='READ', &
 status='OLD',iostat=ios)
if (ios /= 0) then
  write(*,*)
  write(*,'("Error(readstate): error opening ",A)') 'STATE'//trim(filext)
  write(*,*)
  stop
end if
read(100) version_
if (version_(1) < 2) then
  write(*,*)
  write(*,'("Error(readstate): unable to read STATE.OUT from versions earlier &
   &than 2.0.0")')
  write(*,*)
  stop
end if
if (any(version(:) /= version_(:))) then
  write(*,*)
  write(*,'("Warning(readstate): different versions")')
  write(*,'(" current   : ",I0,".",I0,".",I0)') version
  write(*,'(" STATE.OUT : ",I0,".",I0,".",I0)') version_
end if
read(100) spinpol_
read(100) nspecies_
if (nspecies /= nspecies_) then
  write(*,*)
  write(*,'("Error(readstate): differing nspecies")')
  write(*,'(" current   : ",I4)') nspecies
  write(*,'(" STATE.OUT : ",I4)') nspecies_
  write(*,*)
  stop
end if
read(100) lmmaxo_
lmmax=min(lmmaxo,lmmaxo_)
read(100) nrmtmax_
read(100) nrcmtmax_
allocate(rsp_(nrmtmax_,nspecies))
allocate(rcmt_(nrcmtmax_,nspecies))
do is=1,nspecies
  read(100) natoms_
  if (natoms(is) /= natoms_) then
    write(*,*)
    write(*,'("Error(readstate): differing natoms for species ",I4)') is
    write(*,'(" current   : ",I4)') natoms(is)
    write(*,'(" STATE.OUT : ",I4)') natoms_
    write(*,*)
    stop
  end if
  read(100) nrmt_(is)
  read(100) rsp_(1:nrmt_(is),is)
  read(100) nrcmt_(is)
  read(100) rcmt_(1:nrcmt_(is),is)
end do
read(100) ngridg_
read(100) ngvec_
read(100) ndmag_
if (spinpol_.and.(ndmag_ /= 1).and.(ndmag_ /= 3)) then
  write(*,*)
  write(*,'("Error(readstate): invalid ndmag in STATE.OUT : ",I8)') ndmag_
  write(*,*)
  stop
end if
read(100) nspinor_
read(100) fsmtype_
if (version_(1) > 2) then
  read(100) ftmtype_
else
  ftmtype_=0
end if
read(100) dftu_
read(100) lmmaxdm_
if ((version_(1) > 5).or.((version_(1) == 5).and.(version_(2) > 0))) then
  read(100) xcgrad_
else
  xcgrad_=0
end if
if ((version_(1) > 9).or.((version_(1) == 9).and.(version_(2) > 5))) then
  read(100) efermi
else
  call readefm
end if
if ((version_(1) > 10).or.((version_(1) == 10).and.(version_(2) > 6))) then
  read(100) dlefe
end if
ngtot_=ngridg_(1)*ngridg_(2)*ngridg_(3)
! map from old interstitial grid to new
allocate(mapir(ngtot))
do i3=0,ngridg(3)-1
  t1=dble(i3*ngridg_(3))/dble(ngridg(3))
  j3=modulo(nint(t1),ngridg_(3))
  do i2=0,ngridg(2)-1
    t1=dble(i2*ngridg_(2))/dble(ngridg(2))
    j2=modulo(nint(t1),ngridg_(2))
    do i1=0,ngridg(1)-1
      t1=dble(i1*ngridg_(1))/dble(ngridg(1))
      j1=modulo(nint(t1),ngridg_(1))
      jr=j3*ngridg_(2)*ngridg_(1)+j2*ngridg_(1)+j1+1
      ir=i3*ngridg(2)*ngridg(1)+i2*ngridg(1)+i1+1
      mapir(ir)=jr
    end do
  end do
end do
! determine the spline coefficient weights on the old radial mesh
allocate(wcrmt_(12,nrmtmax_,nspecies))
allocate(wcrcmt_(12,nrcmtmax_,nspecies))
do is=1,nspecies
  call wspline(nrmt_(is),rsp_(:,is),wcrmt_(:,:,is))
  call wspline(nrcmt_(is),rcmt_(:,is),wcrcmt_(:,:,is))
end do
allocate(rfmt_(lmmaxo_,nrmtmax_,natmtot),rfir_(ngtot_))
allocate(rfmt(lmmaxo,nrmtmax))
n=max(nrmtmax,nrmtmax_)
allocate(fi(n),fo(n))
! read the muffin-tin density
read(100) rfmt_,rfir_
! regrid and pack the muffin-tin function
call rgfmt(rhomt)
! regrid the interstitial function
rhoir(1:ngtot)=rfir_(mapir(1:ngtot))
! read the Coulomb potential, regrid and pack
read(100) rfmt_,rfir_
call rgfmt(vclmt)
vclir(1:ngtot)=rfir_(mapir(1:ngtot))
! read the exchange-correlation potential, regrid and pack
read(100) rfmt_,rfir_
call rgfmt(vxcmt)
vxcir(1:ngtot)=rfir_(mapir(1:ngtot))
! read the Kohn-Sham effective potential, regrid and pack
if (version_(1) > 2) then
  read(100) rfmt_,rfir_
else
  allocate(vsig_(ngvec_))
  read(100) rfmt_,rfir_,vsig_
  deallocate(vsig_)
end if
call rgfmt(vsmt)
vsir(1:ngtot)=rfir_(mapir(1:ngtot))
! compute the Kohn-Sham potential on coarse interstitial grid
call rfirftoc(vsir,vsirc)
! read the magnetisation, exchange-correlation and effective magnetic fields
if (spinpol_) then
! component map for spin-polarised case
  mapidm(:)=0
  if (ndmag == ndmag_) then
    do idm=1,ndmag
      mapidm(idm)=idm
    end do
  else
    mapidm(ndmag)=ndmag_
  end if
  allocate(rvfmt_(lmmaxo_,nrmtmax_,natmtot,ndmag_))
  allocate(rvfir_(ngtot_,ndmag_))
  allocate(rvfcmt_(lmmaxo_,nrcmtmax_,natmtot,ndmag_))
  read(100) rvfmt_,rvfir_
  call rgvfmt(magmt)
  call rgvir(magir)
  read(100) rvfmt_,rvfir_
  call rgvfmt(bxcmt)
  call rgvir(bxcir)
  read(100) rvfcmt_,rvfir_
  call rgvfcmt(bsmt)
  call rgvir(bsir)
! compute the Kohn-Sham magnetic field on coarse interstitial grid
  do idm=1,ndmag
    call rfirftoc(bsir(:,idm),bsirc(:,idm))
  end do
  deallocate(rvfmt_,rvfir_,rvfcmt_)
! read fixed spin moment effective fields
  if (fsmtype_ /= 0) then
    allocate(bfsmcmt_(3,natmtot))
    read(100) bfsmc
    read(100) bfsmcmt_
    if (fsmtype /= 0) bfsmcmt(:,:)=bfsmcmt_(:,:)
! make sure that the constraining fields are perpendicular to the fixed moments
! for fixed direction calculations (Y. Kvashnin and LN)
    if (fsmtype < 0) then
      if (ncmag) then
        call r3vo(momfix,bfsmc)
        do is=1,nspecies
          do ia=1,natoms(is)
            ias=idxas(ia,is)
            call r3vo(mommtfix(:,ia,is),bfsmcmt(:,ias))
          end do
        end do
      else
        bfsmc(:)=0.d0
        bfsmcmt(:,:)=0.d0
      end if
    end if
    deallocate(bfsmcmt_)
  end if
end if
if (any(xcgrad == [3,4,5,6])) then
  if (any(xcgrad_ == [3,4,5,6])) then
    read(100) rfmt_,rfir_
    call rgfmt(wxcmt)
    wxcir(1:ngtot)=rfir_(mapir(1:ngtot))
  else
    wxcmt(:,:)=0.d0
    wxcir(1:ngtot)=0.d0
  end if
end if
deallocate(wcrmt_,wcrcmt_,rfmt_,rfir_,rfmt,fi,fo)
! read DFT+U potential matrix in each muffin-tin
if (((dftu /= 0).and.(dftu_ /= 0)).or. &
    ((ftmtype /= 0).and.(ftmtype_ /= 0))) then
  allocate(vmatmt_(lmmaxdm_,nspinor_,lmmaxdm_,nspinor_,natmtot))
  read(100) vmatmt_
  lmmax=min(lmmaxdm,lmmaxdm_)
  vmatmt(:,:,:,:,:)=0.d0
  if (nspinor == nspinor_) then
    vmatmt(1:lmmax,:,1:lmmax,:,:)=vmatmt_(1:lmmax,:,1:lmmax,:,:)
  else if ((nspinor == 1).and.(nspinor_ == 2)) then
    vmatmt(1:lmmax,1,1:lmmax,1,:)=0.5d0*(vmatmt_(1:lmmax,1,1:lmmax,1,:) &
     +vmatmt_(1:lmmax,2,1:lmmax,2,:))
  else
    vmatmt(1:lmmax,1,1:lmmax,1,:)=vmatmt_(1:lmmax,1,1:lmmax,1,:)
    vmatmt(1:lmmax,2,1:lmmax,2,:)=vmatmt_(1:lmmax,1,1:lmmax,1,:)
  end if
  deallocate(vmatmt_)
end if
! read fixed tensor moment potential matrix elements
if ((ftmtype /= 0).and.(ftmtype_ /= 0)) then
  allocate(vmftm_(lmmaxdm_,nspinor_,lmmaxdm_,nspinor_,natmtot))
  read(100) vmftm_
  lmmax=min(lmmaxdm,lmmaxdm_)
  vmftm_(:,:,:,:,:)=0.d0
  if (nspinor == nspinor_) then
    vmftm(1:lmmax,:,1:lmmax,:,:)=vmftm_(1:lmmax,:,1:lmmax,:,:)
  else if ((nspinor == 1).and.(nspinor_ == 2)) then
    vmftm(1:lmmax,1,1:lmmax,1,:)=0.5d0*(vmftm_(1:lmmax,1,1:lmmax,1,:) &
     +vmftm_(1:lmmax,2,1:lmmax,2,:))
  else
    vmftm(1:lmmax,1,1:lmmax,1,:)=vmftm_(1:lmmax,1,1:lmmax,1,:)
    vmftm(1:lmmax,2,1:lmmax,2,:)=vmftm_(1:lmmax,1,1:lmmax,1,:)
  end if
  deallocate(vmftm_)
end if
close(100)

contains

subroutine rgfmt(rfmtp)
implicit none
! arguments
real(8), intent(out) :: rfmtp(npmtmax,natmtot)
do ias=1,natmtot
  is=idxis(ias)
! regrid the muffin-tin function
  do lm=1,lmmax
    fi(1:nrmt_(is))=rfmt_(lm,1:nrmt_(is),ias)
    call rfinterp(nrmt_(is),rsp_(:,is),wcrmt_(:,:,is),fi,nrmt(is),rsp(:,is),fo)
    rfmt(lm,1:nrmt(is))=fo(1:nrmt(is))
  end do
  rfmt(lmmax+1:lmmaxo,1:nrmt(is))=0.d0
! pack the muffin-tin function
  call rfmtpack(.true.,nrmt(is),nrmti(is),rfmt,rfmtp(:,ias))
end do
end subroutine

subroutine rgvfmt(rvfmt)
implicit none
! arguments
real(8), intent(out) :: rvfmt(npmtmax,natmtot,ndmag)
do idm=1,ndmag
  jdm=mapidm(idm)
  if (jdm == 0) then
    rvfmt(:,:,idm)=0.d0
    cycle
  end if
  do ias=1,natmtot
    is=idxis(ias)
    do lm=1,lmmax
      fi(1:nrmt_(is))=rvfmt_(lm,1:nrmt_(is),ias,jdm)
      call rfinterp(nrmt_(is),rsp_(:,is),wcrmt_(:,:,is),fi,nrmt(is),rsp(:,is), &
       fo)
      rfmt(lm,1:nrmt(is))=fo(1:nrmt(is))
    end do
    rfmt(lmmax+1:lmmaxo,1:nrmt(is))=0.d0
    call rfmtpack(.true.,nrmt(is),nrmti(is),rfmt,rvfmt(:,ias,idm))
  end do
end do
end subroutine

subroutine rgvfcmt(rvfcmt)
implicit none
! arguments
real(8), intent(out) :: rvfcmt(npcmtmax,natmtot,ndmag)
do idm=1,ndmag
  jdm=mapidm(idm)
  if (jdm == 0) then
    rvfcmt(:,:,idm)=0.d0
    cycle
  end if
  do ias=1,natmtot
    is=idxis(ias)
    do lm=1,lmmax
      fi(1:nrcmt_(is))=rvfcmt_(lm,1:nrcmt_(is),ias,jdm)
      call rfinterp(nrcmt_(is),rcmt_(:,is),wcrcmt_(:,:,is),fi,nrcmt(is), &
       rcmt(:,is),fo)
      rfmt(lm,1:nrcmt(is))=fo(1:nrcmt(is))
    end do
    rfmt(lmmax+1:lmmaxo,1:nrcmt(is))=0.d0
    call rfmtpack(.true.,nrcmt(is),nrcmti(is),rfmt,rvfcmt(:,ias,idm))
  end do
end do
end subroutine

subroutine rgvir(rvfir)
implicit none
! arguments
real(8), intent(out) :: rvfir(ngtot,ndmag)
do idm=1,ndmag
  jdm=mapidm(idm)
  if (jdm /= 0) then
    rvfir(1:ngtot,idm)=rvfir_(mapir(1:ngtot),jdm)
  else
    rvfir(1:ngtot,idm)=0.d0
  end if
end do
end subroutine

end subroutine
!EOC