mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
490 lines
10 KiB
Fortran
490 lines
10 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) = 64 ! 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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! H2 molecule for the mixed localization
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do i=1,64
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irot(i,1) = i+2
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enddo
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do i=1,17
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cmoref(i+1,i,1)=1.d0
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enddo
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cmoref(19,19-1,1)=1.d0
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cmoref(20,19-1,1)=-1.d0
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cmoref(19,20-1,1)=-1.d0
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cmoref(20,20-1,1)=-1.d0
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cmoref(21,20-1,1)=2.d0
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cmoref(22,21-1,1)=1.d0
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cmoref(23,22-1,1)=1.d0
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cmoref(24,23-1,1)=1.d0
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cmoref(25,24-1,1)=1.d0
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cmoref(26,24-1,1)=-1.d0
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cmoref(25,25-1,1)=-1.d0
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cmoref(26,25-1,1)=-1.d0
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cmoref(27,25-1,1)=2.d0
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cmoref(28,26-1,1)=1.d0
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cmoref(29,27-1,1)=1.d0
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cmoref(30,28-1,1)=1.d0
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cmoref(31,29-1,1)=1.d0
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cmoref(32,29-1,1)=-1.d0
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cmoref(31,30-1,1)=-1.d0
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cmoref(32,30-1,1)=-1.d0
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cmoref(33,30-1,1)=2.d0
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cmoref(34,31-1,1)=1.d0
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cmoref(35,32-1,1)=1.d0
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cmoref(36,33-1,1)=1.d0
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do i=33,49
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cmoref(i+5,i,1)= 1.d0
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enddo
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cmoref(55,52-2,1)=1.d0
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cmoref(56,52-2,1)=-1.d0
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cmoref(55,53-2,1)=-1.d0
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cmoref(56,53-2,1)=-1.d0
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cmoref(57,53-2,1)=2.d0
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cmoref(58,54-2,1)=1.d0
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cmoref(59,55-2,1)=1.d0
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cmoref(60,56-2,1)=1.d0
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cmoref(61,57-2,1)=1.d0
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cmoref(62,57-2,1)=-1.d0
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cmoref(61,58-2,1)=-1.d0
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cmoref(62,58-2,1)=-1.d0
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cmoref(63,58-2,1)=2.d0
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cmoref(64,59-2,1)=1.d0
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cmoref(65,60-2,1)=1.d0
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cmoref(66,61-2,1)=1.d0
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cmoref(67,62-2,1)=1.d0
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cmoref(68,62-2,1)=-1.d0
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cmoref(67,63-2,1)=-1.d0
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cmoref(68,63-2,1)=-1.d0
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cmoref(69,63-2,1)=2.d0
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cmoref(70,64-2,1)=1.d0
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cmoref(71,65-2,1)=1.d0
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cmoref(72,66-2,1)=1.d0
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! H2 molecule
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! do i=1,66
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! irot(i,1) = i
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! enddo
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!
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! do i=1,18
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! cmoref(i,i,1)=1.d0
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! enddo
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! cmoref(19,19,1)=1.d0
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! cmoref(20,19,1)=-1.d0
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! cmoref(19,20,1)=-1.d0
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! cmoref(20,20,1)=-1.d0
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! cmoref(21,20,1)=2.d0
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! cmoref(22,21,1)=1.d0
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! cmoref(23,22,1)=1.d0
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! cmoref(24,23,1)=1.d0
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!
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!
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! cmoref(25,24,1)=1.d0
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! cmoref(26,24,1)=-1.d0
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! cmoref(25,25,1)=-1.d0
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! cmoref(26,25,1)=-1.d0
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! cmoref(27,25,1)=2.d0
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! cmoref(28,26,1)=1.d0
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! cmoref(29,27,1)=1.d0
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! cmoref(30,28,1)=1.d0
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!
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! cmoref(31,29,1)=1.d0
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! cmoref(32,29,1)=-1.d0
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! cmoref(31,30,1)=-1.d0
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! cmoref(32,30,1)=-1.d0
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! cmoref(33,30,1)=2.d0
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! cmoref(34,31,1)=1.d0
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! cmoref(35,32,1)=1.d0
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! cmoref(36,33,1)=1.d0
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!
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! do i=34,51
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! cmoref(i+3,i,1)= 1.d0
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! enddo
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!
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! cmoref(55,52,1)=1.d0
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! cmoref(56,52,1)=-1.d0
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! cmoref(55,53,1)=-1.d0
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! cmoref(56,53,1)=-1.d0
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! cmoref(57,53,1)=2.d0
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! cmoref(58,54,1)=1.d0
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! cmoref(59,55,1)=1.d0
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! cmoref(60,56,1)=1.d0
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!
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! cmoref(61,57,1)=1.d0
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! cmoref(62,57,1)=-1.d0
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! cmoref(61,58,1)=-1.d0
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! cmoref(62,58,1)=-1.d0
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! cmoref(63,58,1)=2.d0
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! cmoref(64,59,1)=1.d0
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! cmoref(65,60,1)=1.d0
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! cmoref(66,61,1)=1.d0
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!
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! cmoref(67,62,1)=1.d0
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! cmoref(68,62,1)=-1.d0
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! cmoref(67,63,1)=-1.d0
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! cmoref(68,63,1)=-1.d0
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! cmoref(69,63,1)=2.d0
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! cmoref(70,64,1)=1.d0
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! cmoref(71,65,1)=1.d0
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! cmoref(72,66,1)=1.d0
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! H atom
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! do i=1,33
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! irot(i,1) = i
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! enddo
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!
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! do i=1,18
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! cmoref(i,i,1)=1.d0
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! enddo
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! cmoref(19,19,1)=1.d0
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! cmoref(20,19,1)=-1.d0
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! cmoref(19,20,1)=-1.d0
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! cmoref(20,20,1)=-1.d0
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! cmoref(21,20,1)=2.d0
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! cmoref(22,21,1)=1.d0
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! cmoref(23,22,1)=1.d0
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! cmoref(24,23,1)=1.d0
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! cmoref(25,24,1)=1.d0
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! cmoref(26,24,1)=-1.d0
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! cmoref(25,25,1)=-1.d0
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! cmoref(26,25,1)=-1.d0
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! cmoref(27,25,1)=2.d0
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! cmoref(28,26,1)=1.d0
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! cmoref(29,27,1)=1.d0
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! cmoref(30,28,1)=1.d0
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!
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! cmoref(31,29,1)=1.d0
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! cmoref(32,29,1)=-1.d0
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! cmoref(31,30,1)=-1.d0
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! cmoref(32,30,1)=-1.d0
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! cmoref(33,30,1)=2.d0
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! cmoref(34,31,1)=1.d0
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! cmoref(35,32,1)=1.d0
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! cmoref(36,33,1)=1.d0
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! Definition of the index of the MO to be rotated
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! irot(2,1) = 21 ! the first mo to be rotated is the 21 th MO
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! irot(3,1) = 22 ! etc....
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! irot(4,1) = 23 !
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! irot(5,1) = 24 !
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! irot(6,1) = 25 !
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!N2
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! irot(1,1) = 5
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! irot(2,1) = 6
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! irot(3,1) = 7
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! irot(4,1) = 8
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! irot(5,1) = 9
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! irot(6,1) = 10
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!
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! cmoref(5,1,1) = 1.d0 !
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! cmoref(6,2,1) = 1.d0 !
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! cmoref(7,3,1) = 1.d0 !
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! cmoref(40,4,1) = 1.d0 !
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! cmoref(41,5,1) = 1.d0 !
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! cmoref(42,6,1) = 1.d0 !
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!END N2
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!HEXATRIENE
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! irot(1,1) = 20
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! irot(2,1) = 21
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! irot(3,1) = 22
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! irot(4,1) = 23
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! irot(5,1) = 24
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! irot(6,1) = 25
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!
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! cmoref(7,1,1) = 1.d0 !
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! cmoref(26,1,1) = 1.d0 !
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! cmoref(45,2,1) = 1.d0 !
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! cmoref(64,2,1) = 1.d0 !
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! cmoref(83,3,1) = 1.d0 !
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! cmoref(102,3,1) = 1.d0 !
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! cmoref(7,4,1) = 1.d0 !
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! cmoref(26,4,1) = -1.d0 !
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! cmoref(45,5,1) = 1.d0 !
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! cmoref(64,5,1) = -1.d0 !
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! cmoref(83,6,1) = 1.d0 !
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! cmoref(102,6,1) = -1.d0 !
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!END HEXATRIENE
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!!!!H2 H2 CAS
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! irot(1,1) = 1
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! irot(2,1) = 2
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!
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! cmoref(1,1,1) = 1.d0
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! cmoref(37,2,1) = 1.d0
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!END H2
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!!!! LOCALIZATION ON THE BASIS FUNCTIONS
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! do i = 1, nrot(1)
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! irot(i,1) = i
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! cmoref(i,i,1) = 1.d0
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! enddo
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!END BASISLOC
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! do i = 1, nrot(1)
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! irot(i,1) = 4+i
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! enddo
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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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! pause
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! you define the guess vectors that you want
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! the new MO to be close to
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! cmore(i,j,1) = < AO_i | guess_vector_MO(j) >
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! i goes from 1 to ao_num
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! j goes from 1 to nrot(1)
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! Here you must go to the GAMESS output file
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! where the AOs are listed and explicited
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! From the basis of this knowledge you can build your
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! own guess vectors for the MOs
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! The new MOs are provided in output
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! in the same order than the guess MOs
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! do i = 1, nrot(1)
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! j = 5+(i-1)*15
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! cmoref(j,i,1) = 0.2d0
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! cmoref(j+3,i,1) = 0.12d0
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! print*,'j = ',j
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! enddo
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! pause
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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 (4E18.12)
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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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