mirror of https://github.com/LCPQ/DEHam
95 lines
2.5 KiB
Fortran
95 lines
2.5 KiB
Fortran
subroutine unit(tistart,tcountcol,tcol,tval)
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BEGIN_DOC
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! file units for writing
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END_DOC
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use iso_c_binding
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implicit none
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integer :: i,j,k,ia1,ia2,l,m,chcind,chcval,ii,tistart2
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integer :: count,unit_44,unit_33
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integer :: iat,nbtots
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integer(C_SIZE_T)::iaa
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integer :: kkio,kkiok,n,nz,cdiag,cexdiag
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integer,allocatable ::ideter1(:),ideter2(:),deti(:),detj(:)
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integer(C_SIZE_T),dimension(maxlien) ::tl1,tl2,tktyp
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integer(C_SIZE_T),dimension(nrows)::tcountcol
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integer(C_SIZE_T)::tistart
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real*8,dimension(maxlien)::tval
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integer(C_SIZE_T),dimension(maxlien)::tcol
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real*8 :: xmat
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integer :: ik,imat4,iaa2,iik
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integer :: ik1,ik2,jmat4,IC,ikmax,ikmin
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real*8 :: dmat4
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logical :: yw
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! BEGIN_DOC
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! provides unit of FIL33 & FIL44
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! END_DOC
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allocate (ideter2(natomax))
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! allocate (tcol(natomax))
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! allocate (tval(natomax))
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countcol=0
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unit_44=44
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unit_33=33
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nnk=0
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xmat=0d0
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count=0
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cdiag=1
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cexdiag=0
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tistart2=tistart
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do i=1,natomax
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col(i)=0
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val(i)=0d0
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tval(i)=0d0
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tcol(i)=0
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enddo
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tcountcol=0
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countcol=0
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xmat=0d0
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count=0
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! tistart=tistart
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i=1+tistart/nt2
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k=1+mod(tistart , nt2)
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! call getdet(tistart,ideter2)
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! deter=ideter2
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! Touch deter
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! call adr(deter,iaa)
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! call elem_diag(xmat)
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! countcol+=1
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! col(countcol)=iaa
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! val(countcol)=xmat*1.0d0
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call extra_diag(tistart)
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tcountcol=countcolfull
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do i=1,maxlien
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if(col(i).ne.0)then
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if(val(i) .ne. 0 .or. col(i).eq.tistart2)then
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tcol(i)=col(i)
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tval(i)=val(i)
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endif
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if(col(i).eq.tistart2)then
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cexdiag+=1
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elseif(cexdiag .eq. countcolfull(cdiag))then
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cexdiag=0
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if(cdiag.lt.nrows)then
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cdiag+=1
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endif
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tistart2+=1
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else
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cexdiag+=1
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endif
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endif
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enddo
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! print *,"tistart =", tistart,"countcol =", countcol,"\n",(tcountcol(i),i=1,nrows)
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! print *,""
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! print *,(tval(i),i=1,maxdet)
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! print *,(tcol(i),i=1,maxdet)
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deallocate(ideter2)
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end
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