301 lines
7.8 KiB
Fortran
301 lines
7.8 KiB
Fortran
program loc_rasorb
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implicit none
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BEGIN_DOC
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! This program performs a localization of the active orbitals
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! of a CASSCF wavefunction, reading the orbitals from a RASORB
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! file of molcas.
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! id1=max is the number of MO in a given symmetry.
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END_DOC
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integer id1,i_atom,shift,shift_h
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parameter (id1=300)
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character*1 jobz,uplo
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character*64 file1,file2
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character*72 string(id1,8),cdum
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double precision :: cmo(id1,id1,1),cmoref(id1,id1,1),newcmo(id1,id1,1)
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double precision :: s(id1,id1,1),dum,ddum(id1,id1),ovl(id1,id1)
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double precision :: w(id1),work(3*id1),t(id1,id1),wi(id1,id1)
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integer n,i,j,k,l,nmo(8),isym,nsym,idum,nrot(8),irot(id1,8)
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integer ipiv(id1),info,lwork
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logical *1 z54
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print*,'passed the first copy'
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z54=.false.
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!Read the name of the RasOrb file
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print*,'Entering in the loc program'
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! read(5,*) z54
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print*,'before = '
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accu_norm = 0.d0
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do i =1,mo_tot_num
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accu_norm += dabs(mo_overlap(i,i))
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enddo
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print*,'accu_norm = ',accu_norm
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nsym = 1
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nmo(1) = mo_tot_num
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print*,'nmo(1) = ',nmo(1)
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cmo = 0.d0
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do isym=1,nsym
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do i=1,nmo(isym)
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do j = 1, ao_num
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cmo(j,i,isym) = mo_coef(j,i)
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enddo
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enddo
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enddo
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print*,'passed the first copy'
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do isym=1,nsym
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do j=1,mo_tot_num
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do i=1,ao_num
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newcmo(i,j,isym)=cmo(i,j,isym)
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enddo
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enddo
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enddo
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print*,'passed the copy'
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nrot(1) = 2 ! number of orbitals to be localized
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integer :: index_rot(1000,1)
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cmoref = 0.d0
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irot = 0
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irot(1,1) = 48
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irot(2,1) = 49
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cmoref(21,1,1) = -0.7d0 !
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cmoref(27,1,1) = -0.4d0 !
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cmoref(22,2,1) = 0.7d0 !
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cmoref(28,2,1) = 0.4d0 !
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! ESATRIENE with 3 bonding and anti bonding orbitals
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! First bonding orbital for esa
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! cmoref(7,1,1) = 1.d0 !
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! cmoref(26,1,1) = 1.d0 !
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! Second bonding orbital for esa
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! cmoref(45,2,1) = 1.d0 !
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! cmoref(64,2,1) = 1.d0 !
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! Third bonding orbital for esa
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! cmoref(83,3,1) = 1.d0 !
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! cmoref(102,3,1) = 1.d0 !
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! First anti bonding orbital for esa
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! cmoref(7,4,1) = 1.d0 !
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! cmoref(26,4,1) = -1.d0 !
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! Second anti bonding orbital for esa
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! cmoref(45,5,1) = 1.d0 !
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! cmoref(64,5,1) = -1.d0 !
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! Third anti bonding orbital for esa
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! cmoref(83,6,1) = 1.d0 !
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! cmoref(102,6,1) = -1.d0 !
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! ESATRIENE with 2 bonding and anti bonding orbitals
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! AND 2 radical orbitals
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! First radical orbital
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! cmoref(7,1,1) = 1.d0 !
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! First bonding orbital
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! cmoref(26,2,1) = 1.d0 !
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! cmoref(45,2,1) = 1.d0 !
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! Second bonding orbital
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! cmoref(64,3,1) = 1.d0 !
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! cmoref(83,3,1) = 1.d0 !
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! Second radical orbital for esa
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! cmoref(102,4,1) = 1.d0 !
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! First anti bonding orbital for esa
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! cmoref(26,5,1) = 1.d0 !
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! cmoref(45,5,1) =-1.d0 !
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! Second anti bonding orbital for esa
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! cmoref(64,6,1) = 1.d0 !
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! cmoref(83,6,1) =-1.d0 !
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!! ESATRIENE with 1 central bonding and anti bonding orbitals
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!! AND 4 radical orbitals
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!! First radical orbital
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!cmoref(7,1,1) = 1.d0 !
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!! Second radical orbital
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!cmoref(26,2,1) = 1.d0 !
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!! First bonding orbital
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!cmoref(45,3,1) = 1.d0 !
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!cmoref(64,3,1) = 1.d0 !
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!! Third radical orbital for esa
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!cmoref(83,4,1) = 1.d0 !
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!! Fourth radical orbital for esa
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!cmoref(102,5,1) = 1.d0 !
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!! First anti bonding orbital
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!cmoref(45,6,1) = 1.d0 !
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!cmoref(64,6,1) =-1.d0 !
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do i = 1, nrot(1)
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print*,'irot(i,1) = ',irot(i,1)
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enddo
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print*,'passed the definition of the referent vectors '
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do i = 1, ao_num
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do j =1, ao_num
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s(i,j,1) = ao_overlap(i,j)
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enddo
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enddo
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!Now big loop over symmetry
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do isym=1,nsym
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if (nrot(isym).eq.0) cycle
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write (6,*)
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write (6,*)
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write (6,*)
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write (6,*) 'WORKING ON SYMMETRY',isym
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write (6,*)
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!Compute the overlap matrix <ref|vec>
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! do i=1,nmo(isym)
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do j=1,nrot(isym)
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do i=1,ao_num
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ddum(i,j)=0.d0
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do k=1,ao_num
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ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
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enddo
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enddo
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enddo
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do i=1,nrot(isym)
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do j=1,nrot(isym)
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ovl(i,j)=0.d0
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do k=1,ao_num
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! do k=1,mo_tot_num
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ovl(i,j)=ovl(i,j)+cmoref(k,i,isym)*ddum(k,j)
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enddo
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enddo
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enddo
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call maxovl(nrot(isym),nrot(isym),ovl,t,wi)
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do i=1,nrot(isym)
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do j=1,ao_num
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! write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
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newcmo(j,irot(i,isym),isym)=0.d0
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do k=1,nrot(isym)
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newcmo(j,irot(i,isym),isym)=newcmo(j,irot(i,isym),isym) + cmo(j,irot(k,isym),isym)*t(k,i)
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enddo
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enddo
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enddo
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! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
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! print*,'Something wrong bitch !!'
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! print*,'newcmo(3,19,1) = ',newcmo(3,19,1)
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! print*,'mo_coef(3,19) = ',mo_coef(3,19)
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! stop
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! endif
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enddo !big loop over symmetry
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10 format (4E19.12)
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! Now we copyt the newcmo into the mo_coef
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mo_coef = 0.d0
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do isym=1,nsym
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do i=1,nmo(isym)
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do j = 1, ao_num
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mo_coef(j,i) = newcmo(j,i,isym)
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enddo
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enddo
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enddo
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! pause
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! we say that it hase been touched, and valid and that everything that
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! depends on mo_coef must not be reprovided
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double precision :: accu_norm
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touch mo_coef
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print*,'after = '
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accu_norm = 0.d0
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do i =1,mo_tot_num
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accu_norm += dabs(mo_overlap(i,i))
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enddo
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print*,'accu_norm = ',accu_norm
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! We call the routine that saves mo_coef in the ezfio format
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call save_mos
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stop
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end
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