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 ! 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