quantum_package/plugins/loc_cele/loc_cele.irp.f

      program loc_rasorb 

      implicit none

      BEGIN_DOC
      !     This program performs a localization of the active orbitals
      !     of a CASSCF wavefunction, reading the orbitals from a RASORB
      !     file of molcas.
      !     id1=max is the number of MO in a given symmetry.
      END_DOC

      integer id1,i_atom,shift,shift_h

      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) = 2   ! number of orbitals to be localized


      integer :: index_rot(1000,1)


       cmoref = 0.d0
       irot = 0

       irot(1,1) = 14 
       irot(2,1) = 15
!      cmoref(6,1,1)   = 1.d0 
!      cmoref(26,2,1)   = 1.d0 
       cmoref(36,1,1)   = 1.d0 
       cmoref(56,2,1)   = 1.d0 

!       !!! H2O
!      irot(1,1) = 4 
!      irot(2,1) = 5 
!      irot(3,1) = 6 
!      irot(4,1) = 7 
!      ! O pz 
!      cmoref(5,1,1)   = 1.55362d0 
!      cmoref(6,1,1)   = 1.07578d0 

!      cmoref(5,2,1)   =  1.55362d0 
!      cmoref(6,2,1)   = -1.07578d0 
!      ! O px - pz 
!      ! H1 
!      cmoref(16,3,1)   = 1.d0
!      ! H1 
!      cmoref(21,4,1)   = 1.d0

! ESATRIENE with 3 bonding and anti bonding orbitals 
! First bonding orbital for esa
!      cmoref(7,1,1)   = 1.d0   ! 
!      cmoref(26,1,1)  = 1.d0   ! 
! Second bonding orbital for esa
!      cmoref(45,2,1)  = 1.d0   ! 
!      cmoref(64,2,1)  = 1.d0   ! 
! Third bonding orbital for esa
!      cmoref(83,3,1)  = 1.d0   ! 
!      cmoref(102,3,1) = 1.d0   ! 

! First anti bonding orbital for esa
!      cmoref(7,4,1)   = 1.d0   ! 
!      cmoref(26,4,1)  = -1.d0   ! 
! Second anti bonding orbital for esa
!      cmoref(45,5,1)  = 1.d0   ! 
!      cmoref(64,5,1)  = -1.d0   ! 
! Third anti bonding orbital for esa
!      cmoref(83,6,1)  = 1.d0   ! 
!      cmoref(102,6,1) = -1.d0   ! 

! ESATRIENE with 2 bonding and anti bonding orbitals 
! AND 2 radical orbitals
! First radical orbital 
!      cmoref(7,1,1)   = 1.d0   ! 
! First bonding orbital 
!      cmoref(26,2,1)  = 1.d0   ! 
!      cmoref(45,2,1)  = 1.d0   ! 
! Second bonding orbital 
!      cmoref(64,3,1)  = 1.d0   ! 
!      cmoref(83,3,1)  = 1.d0   ! 
! Second radical orbital for esa
!      cmoref(102,4,1) = 1.d0   ! 

! First anti bonding orbital for esa
!      cmoref(26,5,1)  = 1.d0   ! 
!      cmoref(45,5,1)  =-1.d0   ! 
! Second anti bonding orbital for esa
!      cmoref(64,6,1)  = 1.d0   ! 
!      cmoref(83,6,1)  =-1.d0   ! 

! ESATRIENE with 1 central bonding and anti bonding orbitals 
! AND 4 radical orbitals
! First radical orbital 
!      cmoref(7,1,1)   = 1.d0   ! 
! Second radical orbital 
!      cmoref(26,2,1)  = 1.d0   ! 
! First bonding orbital 
!      cmoref(45,3,1)  = 1.d0   ! 
!      cmoref(64,3,1)  = 1.d0   ! 
! Third radical orbital for esa
!      cmoref(83,4,1)  = 1.d0   ! 
! Fourth radical orbital for esa
!      cmoref(102,5,1) = 1.d0   ! 
! First anti bonding orbital 
!      cmoref(45,6,1)  = 1.d0   ! 
!      cmoref(64,6,1)  =-1.d0   ! 


       do i = 1, nrot(1)
        print*,'irot(i,1) = ',irot(i,1)
       enddo




      print*,'passed the definition of the referent vectors '
      do i = 1, ao_num
       do j =1, ao_num
        s(i,j,1) =  ao_overlap(i,j)
       enddo
      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 j=1,nrot(isym)
       do i=1,ao_num
        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 (4E19.12)


!  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
!      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