program loc_rasorb 

      implicit none

!

!     This program performs a localization of the active orbitals

!     of a CASSCF wavefunction, reading the orbitals from a RASORB

!     file of molcas.

!

!     id1=max number of MO in a given symmetry.

!     



 

 

      integer id1

      parameter (id1=300)



      character*1 jobz,uplo

      character*64 file1,file2

      character*72 string(id1,8),cdum

      double precision :: cmo(id1,id1,1),cmoref(id1,id1,1),newcmo(id1,id1,1)

       double precision ::s(id1,id1,1),dum,ddum(id1,id1),ovl(id1,id1)

      double precision :: w(id1),work(3*id1),t(id1,id1),wi(id1,id1)

      integer n,i,j,k,l,nmo(8),isym,nsym,idum,nrot(8),irot(id1,8)

      integer ipiv(id1),info,lwork

      logical *1 z54
      print*,'passed the first copy'

      z54=.false.

 

      !Read the name of the RasOrb file

 
      print*,'Entering in the loc program'

!     read(5,*) z54
      print*,'before = '
      accu_norm = 0.d0
      do i =1,mo_tot_num
       accu_norm += dabs(mo_overlap(i,i))
      enddo
      print*,'accu_norm = ',accu_norm

      nsym = 1

      nmo(1) = mo_tot_num

      print*,'nmo(1) = ',nmo(1)

      cmo = 0.d0
      do isym=1,nsym

       do i=1,nmo(isym)

        do j = 1, ao_num

         cmo(j,i,isym) = mo_coef(j,i)

        enddo

       enddo

      enddo
      print*,'passed the first copy'



      do isym=1,nsym

       do j=1,mo_tot_num

        do i=1,ao_num

         newcmo(i,j,isym)=cmo(i,j,isym)

        enddo

       enddo

      enddo
      print*,'passed the copy'



      nrot(1) = 6  ! number of orbitals to be localized


      integer :: index_rot(1000,1)


       cmoref = 0.d0
 
       ! Definition of the index of the MO to be rotated
       irot(1,1) = 20  ! the first mo to be rotated is the 19 th MO
       irot(2,1) = 21  ! the first mo to be rotated is the 20 th MO 
       irot(3,1) = 22  ! etc....
       irot(4,1) = 23  ! 
       irot(5,1) = 24  ! 
       irot(6,1) = 25  ! 
 
       ! you define the guess vectors that you want 
       ! the new MO to be close to
       ! cmore(i,j,1) = < AO_i | guess_vector_MO(j) >
       ! i goes from 1 to ao_num 
       ! j goes from 1 to nrot(1) 

       ! Here you must go to the GAMESS output file 
       ! where the AOs are listed and explicited 
       ! From the basis of this knowledge you can build your 
       ! own guess vectors for the MOs
       ! The new MOs are provided in output 
       ! in the same order than the guess MOs 
       cmoref(3,1,1)  = 1.d0   ! 
       cmoref(12,1,1) = 1.d0   ! 

       cmoref(21,2,1) = 1.d0   ! 
       cmoref(30,2,1) = 1.d0   ! 

       cmoref(39,3,1) = 1.d0   ! 
       cmoref(48,3,1) = 1.d0   ! 

       cmoref(3,4,1)  = 1.d0   ! 
       cmoref(12,4,1) =-1.d0   ! 

       cmoref(21,5,1) = 1.d0   ! 
       cmoref(30,5,1) =-1.d0   ! 

       cmoref(39,6,1) = 1.d0   ! 
       cmoref(48,6,1) =-1.d0   ! 




      print*,'passed the definition of the referent vectors '
      !Building the S (overlap) matrix in the AO basis. 

 

      do isym=1,nsym

       if (nrot(isym).eq.0) cycle

       do i=1,ao_num

       s(i,i,isym)=1.d0

       do j=1,ao_num

       if (i.ne.j) s(i,j,isym)=0.d0

       ddum(i,j)=0.d0

        do k=1,nmo(isym)

         ddum(i,j)=ddum(i,j)+cmo(i,k,isym)*cmo(j,k,isym)

        enddo

       enddo

       enddo

      call dgesv(ao_num,ao_num,ddum,id1,ipiv,s(1,1,isym),id1,info)

      if (info.ne.0) then

       write (6,*) 'Something wrong in dgsev',isym

       stop

      endif

 

      enddo



 

      !Now big loop over symmetry

 

      do isym=1,nsym

      if (nrot(isym).eq.0) cycle



      write (6,*) 

      write (6,*) 

      write (6,*) 

      write (6,*) 'WORKING ON SYMMETRY',isym

      write (6,*) 



 

      !Compute the overlap matrix <ref|vec>

 



!     do i=1,nmo(isym)
      do i=1,ao_num

      do j=1,nrot(isym)

      ddum(i,j)=0.d0

      do k=1,ao_num

      ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)

      enddo

      enddo

      enddo



      do i=1,nrot(isym)

      do j=1,nrot(isym)

      ovl(i,j)=0.d0

      do k=1,ao_num
!     do k=1,mo_tot_num

      ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j)

      enddo

      enddo

      enddo



      call maxovl(nrot(isym),nrot(isym),ovl,t,wi)



      do i=1,nrot(isym)
        do j=1,ao_num
         write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
         newcmo(j,irot(i,isym),isym)=0.d0
          do k=1,nrot(isym)
           newcmo(j,irot(i,isym),isym)=newcmo(j,irot(i,isym),isym) + cmo(j,irot(k,isym),isym)*t(k,i)
          enddo
         enddo
      enddo
!     if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
!      print*,'Something wrong bitch !!'
!      print*,'newcmo(3,19,1) = ',newcmo(3,19,1)
!      print*,'mo_coef(3,19)  = ',mo_coef(3,19)
!      stop
!     endif



      enddo !big loop over symmetry

      10 format (4E18.12)


!  Now we copyt the newcmo into the mo_coef
      
      mo_coef = 0.d0
      do isym=1,nsym
       do i=1,nmo(isym)
        do j = 1, ao_num
         mo_coef(j,i) = newcmo(j,i,isym)
        enddo
       enddo
      enddo
!     if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
      print*,'mo_coef(3,19)',mo_coef(3,19)
      pause


! we say that it hase been touched, and valid and that everything that 
! depends on mo_coef must not be reprovided
      double precision :: accu_norm
      touch mo_coef
      print*,'after  = '
      accu_norm = 0.d0
      do i =1,mo_tot_num
       accu_norm += dabs(mo_overlap(i,i))
      enddo
      print*,'accu_norm = ',accu_norm
! We call the routine that saves mo_coef in the ezfio format 
      call save_mos



   

      stop

      end