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Fix state following when N_states_diag is too small
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@ -594,6 +594,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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state(l) = idx
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enddo
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! Check if all states are attributed. If not, exit and N_st_diag will be increased.
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do l=1,N_st
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if (state(l) == 0) then
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return
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endif
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enddo
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! tmp array before setting state_ok
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ok = .False.
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do l = 1, N_st
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@ -627,47 +634,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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! Swapped eigenvectors
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prev_y = y
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! if (state_following) then
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!
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! overlap = -1.d0
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! do k=1,shift2
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! do i=1,shift2
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! overlap(k,i) = dabs(y(k,i))
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! enddo
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! enddo
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! do k=1,N_st
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! cmax = -1.d0
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! do i=1,N_st
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! if (overlap(i,k) > cmax) then
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! cmax = overlap(i,k)
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! order(k) = i
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! endif
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! enddo
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! do i=1,N_st_diag
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! overlap(order(k),i) = -1.d0
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! enddo
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! enddo
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! overlap = y
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! do k=1,N_st
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! l = order(k)
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! if (k /= l) then
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! y(1:shift2,k) = overlap(1:shift2,l)
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! endif
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! enddo
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! do k=1,N_st
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! overlap(k,1) = lambda(k)
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! overlap(k,2) = s2(k)
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! enddo
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! do k=1,N_st
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! l = order(k)
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! if (k /= l) then
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! lambda(k) = overlap(l,1)
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! s2(k) = overlap(l,2)
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! endif
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! enddo
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!
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! endif
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! Express eigenvectors of h in the determinant basis
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! --------------------------------------------------
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@ -703,7 +669,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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if ((itertot>1).and.(iter == 1)) then
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!don't print
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! Don't print
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continue
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else
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write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,ES11.3))') iter-1, to_print(1:3,1:N_st)
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@ -282,9 +282,8 @@ END_PROVIDER
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print*,' Within the ',N_det,'determinants selected'
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find only states with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_eigenvectors'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,' You should consider more states, or change s2_eig, or just enlarge the CI space'
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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print*,''
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do j=1,min(N_states_diag,N_det)
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