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Bug in diagonalize CI
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@ -36,225 +36,223 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states_diag) ]
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BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2, (N_states_diag) ]
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BEGIN_DOC
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BEGIN_DOC
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! Eigenvectors/values of the CI matrix
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! Eigenvectors/values of the CI matrix
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END_DOC
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END_DOC
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implicit none
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implicit none
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double precision :: ovrlp,u_dot_v
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double precision :: ovrlp,u_dot_v
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integer :: i_good_state
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integer :: i_good_state
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integer, allocatable :: index_good_state_array(:)
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integer, allocatable :: index_good_state_array(:)
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logical, allocatable :: good_state_array(:)
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logical, allocatable :: good_state_array(:)
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double precision, allocatable :: s2_values_tmp(:)
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double precision, allocatable :: s2_values_tmp(:)
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integer :: i_other_state
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integer :: i_other_state
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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integer :: i_state
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integer :: i_state
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double precision :: s2,e_0
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double precision :: s2,e_0
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integer :: i,j,k
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integer :: i,j,k
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: e_array(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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! Guess values for the "N_states_diag" states of the CI_eigenvectors
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! Guess values for the "N_states_diag" states of the CI_eigenvectors
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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) = psi_coef(i,j)
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CI_eigenvectors(i,j) = psi_coef(i,j)
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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 j=N_det+1,N_states_diag
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do j=N_det+1,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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CI_eigenvectors(i,j) = 0.d0
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CI_eigenvectors(i,j) = 0.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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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == "Davidson") then
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call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
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call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy,&
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size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
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size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
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do j=1,N_states_diag
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do j=1,N_states_diag
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call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
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call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
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enddo
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enddo
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else if (diag_algorithm == "Lapack") then
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else if (diag_algorithm == "Lapack") then
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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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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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if (s2_eig) then
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if (s2_eig) then
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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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do j=1,N_det
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do j=1,N_det
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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s2_eigvalues(j) = s2
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s2_eigvalues(j) = s2
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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-expected_s2).le.0.3d0)then
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if(dabs(s2-expected_s2).le.0.3d0)then
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i_state +=1
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i_state +=1
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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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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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do j = 1, i_state
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do i=1,N_det
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CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
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enddo
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CI_electronic_energy(j) = eigenvalues(index_good_state_array(j))
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CI_eigenvectors_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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if(i_state .ne.0)then
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do j = 1, N_det
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! Fill the first "i_state" states that have a correct S^2 value
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if(good_state_array(j))cycle
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do j = 1, i_state
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i_other_state +=1
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do i=1,N_det
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if(i_state+i_other_state.gt.n_states_diag)then
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CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
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exit
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enddo
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endif
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CI_electronic_energy(j) = eigenvalues(index_good_state_array(j))
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
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do i=1,N_det
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enddo
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CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
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i_other_state = 0
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enddo
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do j = 1, N_det
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CI_electronic_energy(i_state+i_other_state) = eigenvalues(j)
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if(good_state_array(j))cycle
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CI_eigenvectors_s2(i_state+i_other_state) = s2
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i_other_state +=1
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enddo
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if(i_state+i_other_state.gt.n_states_diag)then
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exit
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endif
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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do i=1,N_det
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CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(i_state+i_other_state) = eigenvalues(j)
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CI_eigenvectors_s2(i_state+i_other_state) = s2
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enddo
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else
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print*,''
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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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 any state 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 diagonalize_s2 to be .True. or just enlarge the CI space'
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print*,''
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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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CI_eigenvectors(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(j) = eigenvalues(j)
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CI_eigenvectors_s2(j) = s2_eigvalues(j)
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enddo
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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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else
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else
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print*,''
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! Select the "N_states_diag" states of lowest energy
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print*,'!!!!!!!! WARNING !!!!!!!!!'
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do j=1,min(N_det,N_states_diag)
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print*,' Within the ',N_det,'determinants selected'
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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print*,' and the ',N_states_diag,'states requested'
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print*,' We did not find any state 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 diagonalize_s2 to be .True. or just enlarge the CI space'
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print*,''
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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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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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CI_eigenvectors_s2(j) = s2_eigvalues(j)
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CI_eigenvectors_s2(j) = s2
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enddo
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enddo
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endif
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deallocate(s2_eigvalues)
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else
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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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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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do i=1,N_det
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CI_eigenvectors(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(j) = eigenvalues(j)
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CI_eigenvectors_s2(j) = s2
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enddo
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endif
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deallocate(eigenvectors,eigenvalues)
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endif
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if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
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! Diagonalizing S^2 within the "n_states_diag" states found
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allocate(s2_eigvalues(N_states_diag))
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call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
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do j = 1, N_states_diag
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do i = 1, N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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if(s2_eig)then
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! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
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! closer to the "expected_s2" set as input
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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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i_state = 0
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do j = 1, N_states_diag
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
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good_state_array(j) = .True.
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i_state +=1
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index_good_state_array(i_state) = j
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endif
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endif
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enddo
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deallocate(eigenvectors,eigenvalues)
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! Sorting the i_state good states by energy
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allocate(e_array(i_state),iorder(i_state))
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do j = 1, i_state
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do i = 1, N_det
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CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(j))
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enddo
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CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
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call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
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CI_electronic_energy(j) = e_0
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e_array(j) = e_0
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iorder(j) = j
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enddo
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call dsort(e_array,iorder,i_state)
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do j = 1, i_state
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CI_electronic_energy(j) = e_array(j)
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CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
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do i = 1, N_det
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CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
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enddo
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! call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
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! print*,'e = ',CI_electronic_energy(j)
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! print*,'<e> = ',e_0
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! call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
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! print*,'s^2 = ',CI_eigenvectors_s2(j)
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! print*,'<s^2>= ',s2
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enddo
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deallocate(e_array,iorder)
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! Then setting the other states without any specific energy order
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i_other_state = 0
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do j = 1, N_states_diag
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if(good_state_array(j))cycle
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i_other_state +=1
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do i = 1, N_det
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CI_eigenvectors(i,i_state + i_other_state) = psi_coef(i,j)
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enddo
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CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
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call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
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CI_electronic_energy(i_state + i_other_state) = e_0
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enddo
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deallocate(index_good_state_array,good_state_array)
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else
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! Sorting the N_states_diag by energy, whatever the S^2 value is
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allocate(e_array(n_states_diag),iorder(n_states_diag))
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do j = 1, N_states_diag
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call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
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e_array(j) = e_0
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iorder(j) = j
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enddo
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call dsort(e_array,iorder,n_states_diag)
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do j = 1, N_states_diag
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CI_electronic_energy(j) = e_array(j)
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do i = 1, N_det
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CI_eigenvectors(i,j) = psi_coef(i,iorder(j))
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enddo
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CI_eigenvectors_s2(j) = s2_eigvalues(iorder(j))
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enddo
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deallocate(e_array,iorder)
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endif
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endif
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deallocate(s2_eigvalues)
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endif
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if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
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! Diagonalizing S^2 within the "n_states_diag" states found
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allocate(s2_eigvalues(N_states_diag))
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call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
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do j = 1, N_states_diag
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do i = 1, N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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if(s2_eig)then
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! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
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! closer to the "expected_s2" set as input
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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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i_state = 0
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do j = 1, N_states_diag
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
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good_state_array(j) = .True.
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i_state +=1
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index_good_state_array(i_state) = j
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endif
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enddo
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! Sorting the i_state good states by energy
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allocate(e_array(i_state),iorder(i_state))
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||||||
|
do j = 1, i_state
|
||||||
|
do i = 1, N_det
|
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|
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(j))
|
||||||
|
enddo
|
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|
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
|
||||||
|
call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
|
||||||
|
CI_electronic_energy(j) = e_0
|
||||||
|
e_array(j) = e_0
|
||||||
|
iorder(j) = j
|
||||||
|
enddo
|
||||||
|
call dsort(e_array,iorder,i_state)
|
||||||
|
do j = 1, i_state
|
||||||
|
CI_electronic_energy(j) = e_array(j)
|
||||||
|
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
|
||||||
|
enddo
|
||||||
|
! call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
|
||||||
|
! print*,'e = ',CI_electronic_energy(j)
|
||||||
|
! print*,'<e> = ',e_0
|
||||||
|
! call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),s2)
|
||||||
|
! print*,'s^2 = ',CI_eigenvectors_s2(j)
|
||||||
|
! print*,'<s^2>= ',s2
|
||||||
|
enddo
|
||||||
|
deallocate(e_array,iorder)
|
||||||
|
|
||||||
|
! Then setting the other states without any specific energy order
|
||||||
|
i_other_state = 0
|
||||||
|
do j = 1, N_states_diag
|
||||||
|
if(good_state_array(j))cycle
|
||||||
|
i_other_state +=1
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors(i,i_state + i_other_state) = psi_coef(i,j)
|
||||||
|
enddo
|
||||||
|
CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
|
||||||
|
call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
|
||||||
|
CI_electronic_energy(i_state + i_other_state) = e_0
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! Sorting the N_states_diag by energy, whatever the S^2 value is
|
||||||
|
|
||||||
|
allocate(e_array(n_states_diag),iorder(n_states_diag))
|
||||||
|
do j = 1, N_states_diag
|
||||||
|
call u0_H_u_0(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
|
||||||
|
e_array(j) = e_0
|
||||||
|
iorder(j) = j
|
||||||
|
enddo
|
||||||
|
call dsort(e_array,iorder,n_states_diag)
|
||||||
|
do j = 1, N_states_diag
|
||||||
|
CI_electronic_energy(j) = e_array(j)
|
||||||
|
do i = 1, N_det
|
||||||
|
CI_eigenvectors(i,j) = psi_coef(i,iorder(j))
|
||||||
|
enddo
|
||||||
|
CI_eigenvectors_s2(j) = s2_eigvalues(iorder(j))
|
||||||
|
enddo
|
||||||
|
deallocate(e_array,iorder)
|
||||||
|
endif
|
||||||
|
deallocate(s2_eigvalues)
|
||||||
|
deallocate(index_good_state_array,good_state_array)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
subroutine diagonalize_CI
|
subroutine diagonalize_CI
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user