readstulr.f90

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! Copyright (C) 2018 T. Mueller, J. K. Dewhurst, S. Sharma and E. K. U. Gross.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.
 
subroutine readstulr
use modmain
use modulr
implicit none
! local variables
integer iq,jq,ifq,jfq
integer idm,i1,i2,i3
integer version_(3),ios
integer natmtot_,npcmtmax_,ngtc_,ngtot_
integer ndmag_,fsmtype_,nqpt_,nfqrz_
complex(8) z1
! automatic arrays
complex(8) zv(natmtot)
! allocatable arrays
integer, allocatable :: ivq_(:,:),iqrzf_(:),map(:)
complex(8), allocatable :: zfmt(:,:),zfir(:)
open(100,file='STATE_ULR.OUT',form='UNFORMATTED',action='READ',status='OLD', &
 iostat=ios)
if (ios /= 0) then
  write(*,*)
  write(*,'("Error(readstulr): error opening STATE_ULR.OUT")')
  write(*,*)
  stop
end if
read(100) version_
if (version_(1) < 10) then
  write(*,*)
  write(*,'("Error(readstulr): unable to read STATE_ULR.OUT from versions &
   &earlier than 10.0.0")')
  write(*,*)
  stop
end if
if ((version(1) /= version_(1)).or.(version(2) /= version_(2)).or. &
    (version(3) /= version_(3))) then
  write(*,*)
  write(*,'("Warning(readstulr): different versions")')
  write(*,'(" current       : ",I0,".",I0,".",I0)') version
  write(*,'(" STATE_ULR.OUT : ",I0,".",I0,".",I0)') version_
end if
read(100) natmtot_
if (natmtot /= natmtot_) then
  write(*,*)
  write(*,'("Error(readstulr): differing natmtot")')
  write(*,'(" current       : ",I6)') natmtot
  write(*,'(" STATE_ULR.OUT : ",I6)') natmtot_
  write(*,*)
  stop
end if
read(100) npcmtmax_
if (npcmtmax /= npcmtmax_) then
  write(*,*)
  write(*,'("Error(readstulr): differing npcmtmax")')
  write(*,'(" current       : ",I6)') npcmtmax
  write(*,'(" STATE_ULR.OUT : ",I6)') npcmtmax_
  write(*,*)
  stop
end if
read(100) ngtc_
if (ngtc /= ngtc_) then
  write(*,*)
  write(*,'("Error(readstulr): differing ngtc")')
  write(*,'(" current       : ",I8)') ngtc
  write(*,'(" STATE_ULR.OUT : ",I8)') ngtc_
  write(*,*)
  stop
end if
read(100) ngtot_
if (ngtot /= ngtot_) then
  write(*,*)
  write(*,'("Error(readstulr): differing ngtot")')
  write(*,'(" current       : ",I8)') ngtot
  write(*,'(" STATE_ULR.OUT : ",I8)') ngtot_
  write(*,*)
  stop
end if
read(100) ndmag_
if (ndmag /= ndmag_) then
  write(*,*)
  write(*,'("Error(readstulr): differing ndmag")')
  write(*,'(" current       : ",I1)') ndmag
  write(*,'(" STATE_ULR.OUT : ",I1)') ndmag_
  write(*,*)
  stop
end if
read(100) fsmtype_
if (fsmtype /= fsmtype_) then
  write(*,*)
  write(*,'("Error(readstulr): differing fsmtype")')
  write(*,'(" current       : ",I4)') fsmtype
  write(*,'(" STATE_ULR.OUT : ",I4)') fsmtype_
  write(*,*)
  stop
end if
read(100) nqpt_
if (nqpt_ < 1) then
  write(*,*)
  write(*,'("Error(readstulr): nqpt_ < 1 : ",I8)') nqpt_
  write(*,*)
  stop
end if
read(100) nfqrz_
if (nfqrz_ < 1) then
  write(*,*)
  write(*,'("Error(readstulr): nfqrz_ < 1 : ",I8)') nfqrz_
  write(*,*)
  stop
end if
allocate(ivq_(3,nqpt_),iqrzf_(nfqrz_),map(nfqrz_))
read(100) ivq_
read(100) iqrzf_
read(100) efermi
! generate map from old Q-vector grid to new
map(:)=0
do ifq=1,nfqrz_
  iq=iqrzf_(ifq)
  i1=ivq_(1,iq); i2=ivq_(2,iq); i3=ivq_(3,iq)
  if ((i1 >= intq(1,1)).and.(i1 <= intq(2,1)).and. &
      (i2 >= intq(1,2)).and.(i2 <= intq(2,2)).and. &
      (i3 >= intq(1,3)).and.(i3 <= intq(2,3))) then
    jq=ivqiq(i1,i2,i3)
    jfq=ifqrz(jq)
    map(ifq)=jfq
  end if
end do
deallocate(ivq_,iqrzf_)
allocate(zfmt(npcmtmax,natmtot),zfir(ngtot))
! read the Q-space density
rhoqmt(:,:,:)=0.d0
rhoqir(:,:)=0.d0
do ifq=1,nfqrz_
  jfq=map(ifq)
  if (jfq > 0) then
    read(100) rhoqmt(:,:,jfq)
    read(100) rhoqir(:,jfq)
  else
    read(100) zfmt
    read(100) zfir(1:ngtc)
  end if
end do
! read the Q-space Kohn-Sham potential
vsqmt(:,:,:)=0.d0
vsqir(:,:)=0.d0
do ifq=1,nfqrz_
  jfq=map(ifq)
  if (jfq > 0) then
    read(100) vsqmt(:,:,jfq)
    read(100) vsqir(:,jfq)
  else
    read(100) zfmt
    read(100) zfir
  end if
end do
! read the external Coulomb potential in Q-space
vclq(:)=0.d0
do ifq=1,nfqrz_
  jfq=map(ifq)
  if (jfq > 0) then
    read(100) vclq(jfq)
  else
    read(100) z1
  end if
end do
if (spinpol) then
! read the Q-space magnetisation density
  magqmt(:,:,:,:)=0.d0
  magqir(:,:,:)=0.d0
  do ifq=1,nfqrz_
    jfq=map(ifq)
    if (jfq > 0) then
      do idm=1,ndmag
        read(100) magqmt(:,:,idm,jfq)
        read(100) magqir(:,idm,jfq)
      end do
    else
      do idm=1,ndmag
        read(100) zfmt
        read(100) zfir(1:ngtc)
      end do
    end if
  end do
  bsqmt(:,:,:,:)=0.d0
  bsqir(:,:,:)=0.d0
  do ifq=1,nfqrz_
    jfq=map(ifq)
    if (jfq > 0) then
      do idm=1,ndmag
        read(100) bsqmt(:,:,idm,jfq)
        read(100) bsqir(:,idm,jfq)
      end do
    else
      do idm=1,ndmag
        read(100) zfmt
        read(100) zfir
      end do
    end if
  end do
! read the external magnetic fields in Q-space
  bfcq(:,:)=0.d0
  bfcmtq(:,:,:)=0.d0
  do ifq=1,nfqrz_
    jfq=map(ifq)
    if (jfq > 0) then
      do idm=1,ndmag
        read(100) bfcq(idm,jfq)
        read(100) bfcmtq(:,idm,jfq)
      end do
    else
      do idm=1,ndmag
        read(100) z1
        read(100) zv
      end do
    end if
  end do
! read fixed spin moment effective fields
  if (fsmtype /= 0) then
    read(100) bfsmc
    read(100) bfsmcmt
  end if
end if
close(100)
deallocate(map,zfmt,zfir)
end subroutine