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https://github.com/QuantumPackage/qp2.git
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state following
This commit is contained in:
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a7a43dafb6
commit
54d836f029
@ -522,6 +522,84 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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enddo
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enddo
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endif
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endif
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if (state_following) then
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if (.not. only_expected_s2) then
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print*,''
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print*,'!!! State following only available with only_expected_s2 = .True. !!!'
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STOP
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endif
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endif
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if (state_following) then
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integer :: state(N_st), idx
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double precision :: omax
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logical :: used
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logical, allocatable :: ok(:)
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double precision, allocatable :: overlp(:,:)
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allocate(overlp(shift2,N_st),ok(shift2))
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overlp = 0d0
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do j = 1, shift2-1, N_st_diag
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! Computes some states from the guess vectors
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! Psi(:,j:j+N_st_diag) = U y(:,j:j+N_st_diag) and put them
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! in U(1,shift2+1:shift2+1+N_st_diag) as temporary array
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call dgemm('N','N', sze, N_st_diag, shift2, &
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1.d0, U, size(U,1), y(1,j), size(y,1), 0.d0, U(1,shift2+1), size(U,1))
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! Overlap
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do l = 1, N_st
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do k = 1, N_st_diag
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do i = 1, sze
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overlp(k+j-1,l) += U(i,l) * U(i,shift2+k)
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enddo
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enddo
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enddo
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enddo
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state = 0
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do l = 1, N_st
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omax = 0d0
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idx = 0
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do k = 1, shift2
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! Already used ?
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used = .False.
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do i = 1, N_st
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if (state(i) == k) then
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used = .True.
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endif
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enddo
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! Maximum overlap
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if (dabs(overlp(k,l)) > omax .and. .not. used .and. state_ok(k)) then
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omax = dabs(overlp(k,l))
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idx = k
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endif
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enddo
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state(l) = idx
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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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ok(state(l)) = .True.
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enddo
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do k = 1, shift2
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if (.not. ok(k)) then
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state_ok(k) = .False.
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endif
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enddo
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deallocate(overlp,ok)
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endif
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do k=1,shift2
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do k=1,shift2
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if (.not. state_ok(k)) then
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if (.not. state_ok(k)) then
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do l=k+1,shift2
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do l=k+1,shift2
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@ -537,46 +615,46 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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endif
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endif
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enddo
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enddo
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if (state_following) then
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! if (state_following) then
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!
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overlap = -1.d0
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! overlap = -1.d0
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do k=1,shift2
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! do k=1,shift2
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do i=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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! overlap(k,i) = dabs(y(k,i))
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enddo
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! enddo
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enddo
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! enddo
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do k=1,N_st
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! do k=1,N_st
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cmax = -1.d0
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! cmax = -1.d0
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do i=1,N_st
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! do i=1,N_st
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if (overlap(i,k) > cmax) then
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! if (overlap(i,k) > cmax) then
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cmax = overlap(i,k)
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! cmax = overlap(i,k)
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order(k) = i
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! order(k) = i
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endif
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! endif
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enddo
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! enddo
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do i=1,N_st_diag
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! do i=1,N_st_diag
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overlap(order(k),i) = -1.d0
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! overlap(order(k),i) = -1.d0
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enddo
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! enddo
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enddo
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! enddo
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overlap = y
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! overlap = y
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do k=1,N_st
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! do k=1,N_st
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l = order(k)
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! l = order(k)
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if (k /= l) then
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! if (k /= l) then
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y(1:shift2,k) = overlap(1:shift2,l)
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! y(1:shift2,k) = overlap(1:shift2,l)
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endif
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! endif
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enddo
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! enddo
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do k=1,N_st
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! do k=1,N_st
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overlap(k,1) = lambda(k)
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! overlap(k,1) = lambda(k)
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overlap(k,2) = s2(k)
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! overlap(k,2) = s2(k)
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enddo
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! enddo
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do k=1,N_st
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! do k=1,N_st
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l = order(k)
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! l = order(k)
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if (k /= l) then
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! if (k /= l) then
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lambda(k) = overlap(l,1)
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! lambda(k) = overlap(l,1)
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s2(k) = overlap(l,2)
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! s2(k) = overlap(l,2)
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endif
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! endif
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enddo
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! enddo
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!
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endif
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! endif
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! Express eigenvectors of h in the determinant basis
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! Express eigenvectors of h in the determinant basis
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@ -123,6 +123,7 @@ END_PROVIDER
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endif
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endif
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enddo
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enddo
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if (N_states_diag > N_states_diag_save) then
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if (N_states_diag > N_states_diag_save) then
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N_states_diag = N_states_diag_save
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N_states_diag = N_states_diag_save
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TOUCH N_states_diag
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TOUCH N_states_diag
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@ -133,24 +134,95 @@ END_PROVIDER
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print *, 'Diagonalization of H using Lapack'
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print *, 'Diagonalization of H using Lapack'
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allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
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allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
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allocate (eigenvalues(N_det))
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allocate (eigenvalues(N_det))
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if (s2_eig) then
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if (s2_eig) then
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double precision, parameter :: alpha = 0.1d0
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double precision, parameter :: alpha = 0.1d0
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allocate (H_prime(N_det,N_det) )
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allocate (H_prime(N_det,N_det) )
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H_prime(1:N_det,1:N_det) = H_matrix_all_dets(1:N_det,1:N_det) + &
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H_prime(1:N_det,1:N_det) = H_matrix_all_dets(1:N_det,1:N_det) + &
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alpha * S2_matrix_all_dets(1:N_det,1:N_det)
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alpha * S2_matrix_all_dets(1:N_det,1:N_det)
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do j=1,N_det
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do j=1,N_det
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H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
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H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
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enddo
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enddo
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call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
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call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
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call nullify_small_elements(N_det,N_det,eigenvectors,size(eigenvectors,1),1.d-12)
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call nullify_small_elements(N_det,N_det,eigenvectors,size(eigenvectors,1),1.d-12)
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CI_electronic_energy(:) = 0.d0
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CI_electronic_energy(:) = 0.d0
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i_state = 0
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i_state = 0
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allocate (s2_eigvalues(N_det))
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allocate (s2_eigvalues(N_det))
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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good_state_array = .False.
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good_state_array = .False.
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call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
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call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
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N_det,size(eigenvectors,1))
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N_det,size(eigenvectors,1))
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if (only_expected_s2) then
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if (state_following) then
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if (.not. only_expected_s2) then
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print*,''
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print*,'!!! State following only available with only_expected_s2 = .True. !!!'
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STOP
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endif
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if (N_det < N_states) then
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print*,''
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print*,'!!! State following requires at least N_states determinants to be activated !!!'
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STOP
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endif
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endif
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if (state_following .and. only_expected_s2) then
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integer :: state(N_states), idx,l
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double precision :: overlp(N_det), omax
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logical :: ok(N_det), used
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i_state = 0
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state = 0
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do l = 1, N_states
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! Overlap wrt each state
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overlp = 0d0
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do k = 1, N_det
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do i = 1, N_det
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overlp(k) = overlp(k) + psi_coef(i,l) * eigenvectors(i,k)
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enddo
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enddo
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! Idx of the state with the maximum overlap not already "used"
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omax = 0d0
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idx = 0
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do k = 1, N_det
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! Already used ?
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used = .False.
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do i = 1, N_states
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if (state(i) == k) then
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used = .True.
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endif
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enddo
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! Maximum overlap
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if (dabs(overlp(k)) > omax .and. .not. used) then
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if (dabs(s2_eigvalues(k)-expected_s2) > 0.5d0) cycle
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omax = dabs(overlp(k))
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idx = k
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endif
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enddo
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state(l) = idx
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i_state +=1
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enddo
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do i = 1, i_state
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index_good_state_array(i) = state(i)
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good_state_array(i) = .True.
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enddo
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else if (only_expected_s2) then
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do j=1,N_det
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do j=1,N_det
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! Select at least n_states states with S^2 values closed to "expected_s2"
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! Select at least n_states states with S^2 values closed to "expected_s2"
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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@ -158,17 +230,23 @@ END_PROVIDER
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index_good_state_array(i_state) = j
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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good_state_array(j) = .True.
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endif
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endif
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if(i_state.eq.N_states) then
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if(i_state.eq.N_states) then
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exit
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exit
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endif
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endif
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enddo
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enddo
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else
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else
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do j=1,N_det
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do j=1,N_det
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index_good_state_array(j) = j
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index_good_state_array(j) = j
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good_state_array(j) = .True.
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good_state_array(j) = .True.
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enddo
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enddo
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endif
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endif
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if(i_state .ne.0)then
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if(i_state .ne.0)then
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! Fill the first "i_state" states that have a correct S^2 value
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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do j = 1, i_state
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do i=1,N_det
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do i=1,N_det
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@ -177,6 +255,7 @@ END_PROVIDER
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CI_electronic_energy(j) = eigenvalues(index_good_state_array(j))
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CI_electronic_energy(j) = eigenvalues(index_good_state_array(j))
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CI_s2(j) = s2_eigvalues(index_good_state_array(j))
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CI_s2(j) = s2_eigvalues(index_good_state_array(j))
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enddo
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enddo
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i_other_state = 0
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i_other_state = 0
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do j = 1, N_det
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do j = 1, N_det
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if(good_state_array(j))cycle
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if(good_state_array(j))cycle
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@ -201,6 +280,7 @@ END_PROVIDER
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print*,' as the CI_eigenvectors'
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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 and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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print*,''
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do j=1,min(N_states_diag,N_det)
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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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do i=1,N_det
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CI_eigenvectors(i,j) = eigenvectors(i,j)
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CI_eigenvectors(i,j) = eigenvectors(i,j)
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@ -209,14 +289,18 @@ END_PROVIDER
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CI_s2(j) = s2_eigvalues(j)
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CI_s2(j) = s2_eigvalues(j)
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enddo
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enddo
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endif
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endif
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deallocate(index_good_state_array,good_state_array)
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deallocate(index_good_state_array,good_state_array)
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deallocate(s2_eigvalues)
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deallocate(s2_eigvalues)
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else
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else
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call lapack_diag(eigenvalues,eigenvectors, &
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
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H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
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CI_electronic_energy(:) = 0.d0
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CI_electronic_energy(:) = 0.d0
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call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int, &
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call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int, &
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min(N_det,N_states_diag),size(eigenvectors,1))
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min(N_det,N_states_diag),size(eigenvectors,1))
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! Select the "N_states_diag" states of lowest energy
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! Select the "N_states_diag" states of lowest energy
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do j=1,min(N_det,N_states_diag)
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do j=1,min(N_det,N_states_diag)
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do i=1,N_det
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do i=1,N_det
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@ -224,7 +308,9 @@ END_PROVIDER
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enddo
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enddo
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CI_electronic_energy(j) = eigenvalues(j)
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CI_electronic_energy(j) = eigenvalues(j)
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enddo
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enddo
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endif
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endif
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do k=1,N_states_diag
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do k=1,N_states_diag
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CI_electronic_energy(k) = 0.d0
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CI_electronic_energy(k) = 0.d0
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do j=1,N_det
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do j=1,N_det
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@ -235,6 +321,7 @@ END_PROVIDER
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate(eigenvectors,eigenvalues)
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deallocate(eigenvectors,eigenvalues)
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endif
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endif
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