dvtb.F90

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! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
!
 
LOGICAL FUNCTION dvtbox(ST, NAS, NAT, NPOS)
 
!
! Create a superlattice
! Size of the superlattice will be NBX*NBX*NBX with NBX >= 3
! NBX is set in dmtx.f90
!
 
USE parameters
 
IMPLICIT NONE
 
INTEGER, INTENT(IN) :: st, nas, nat
DOUBLE PRECISION, DIMENSION(NAT,3), INTENT(INOUT) :: npos
DOUBLE PRECISION, DIMENSION(3) :: dvt
INTEGER :: iid, jid, kid, lid, mid, nid
 
iid=0
do jid=-nbx+(nbx/2)+1, nbx-(nbx/2)-1, 1
  do kid=-nbx+(nbx/2)+1, nbx-(nbx/2)-1, 1
    do lid=-nbx+(nbx/2)+1, nbx-(nbx/2)-1, 1
      if (ncells .gt. 1) then
        mid = st
      else
        mid = 1
      endif
      dvt(1)=jid*the_box(mid)%lvect(1,1)+kid*the_box(mid)%lvect(2,1)+lid*the_box(mid)%lvect(3,1)
      dvt(2)=jid*the_box(mid)%lvect(1,2)+kid*the_box(mid)%lvect(2,2)+lid*the_box(mid)%lvect(3,2)
      dvt(3)=jid*the_box(mid)%lvect(1,3)+kid*the_box(mid)%lvect(2,3)+lid*the_box(mid)%lvect(3,3)
      do mid=1, nas
        iid = iid + 1
        do nid=1, 3
          npos(iid,nid)=fullpos(mid,nid,st)+dvt(nid)
        enddo
      enddo
    enddo
  enddo
enddo
 
dvtbox=.true.
 
END FUNCTION