mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
Merge olympe:qp2 into dev
This commit is contained in:
commit
bd188abd39
@ -1,4 +1,3 @@
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -21,133 +21,201 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (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(:,:), eigenvectors_s2(:,:), eigenvalues(:)
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double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:)
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integer :: i_state
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integer :: i_state
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double precision :: e_0
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double precision :: e_0
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integer :: i,j,k,mrcc_state
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integer :: i,j,k,mrcc_state
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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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logical :: converged
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logical :: do_csf
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PROVIDE threshold_davidson nthreads_davidson
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PROVIDE threshold_davidson nthreads_davidson
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! Guess values for the "N_states" states of the CI_eigenvectors_dressed
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! Guess values for the "N_states" states of the CI_eigenvectors_dressed
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do j=1,min(N_states,N_det)
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do j=1,min(N_states,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_dressed(i,j) = psi_coef(i,j)
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CI_eigenvectors_dressed(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=min(N_states,N_det)+1,N_states_diag
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do j=min(N_states,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_dressed(i,j) = 0.d0
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CI_eigenvectors_dressed(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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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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do j=1,min(N_states,N_det)
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if (diag_algorithm == "Davidson") then
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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logical :: converged
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converged = .False.
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call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
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size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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else if (diag_algorithm == "Lapack") then
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do j=1,min(N_states,N_det)
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do i=1,N_det
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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allocate (eigenvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_dressed,size(H_matrix_dressed,1),N_det)
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CI_electronic_energy_dressed(:) = 0.d0
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if (s2_eig) then
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i_state = 0
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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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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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N_det,size(eigenvectors,1))
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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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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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endif
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enddo
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enddo
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if(i_state .ne.0)then
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enddo
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! Fill the first "i_state" states that have a correct S^2 value
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converged = .False.
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do j = 1, i_state
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if (do_csf) then
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do i=1,N_det
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_dressed, &
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
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size(CI_eigenvectors_dressed,1),CI_electronic_energy_dressed, &
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enddo
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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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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do i=1,N_det
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CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
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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_dressed'
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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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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(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(s2_eigvalues)
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else
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else
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
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call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
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min(N_det,N_states_diag),size(eigenvectors,1))
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size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
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! Select the "N_states_diag" states of lowest energy
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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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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CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(j)
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enddo
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endif
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endif
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deallocate(eigenvectors,eigenvalues)
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endif
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integer :: N_states_diag_save
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N_states_diag_save = N_states_diag
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do while (.not.converged)
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double precision, allocatable :: CI_electronic_energy_tmp (:)
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double precision, allocatable :: CI_eigenvectors_tmp (:,:)
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double precision, allocatable :: CI_s2_tmp (:)
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N_states_diag *= 2
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TOUCH N_states_diag
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if (do_csf) then
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allocate (CI_electronic_energy_tmp (N_states_diag) )
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allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
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CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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deallocate (CI_electronic_energy_tmp)
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deallocate (CI_eigenvectors_tmp)
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else
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allocate (CI_electronic_energy_tmp (N_states_diag) )
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allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )
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allocate (CI_s2_tmp (N_states_diag) )
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CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save)
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CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save)
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CI_s2_tmp(1:N_states_diag_save) = CI_eigenvectors_s2_dressed(1:N_states_diag_save)
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call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
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size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
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CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
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CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
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CI_eigenvectors_s2_dressed(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save)
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deallocate (CI_electronic_energy_tmp)
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deallocate (CI_eigenvectors_tmp)
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deallocate (CI_s2_tmp)
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endif
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enddo
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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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TOUCH N_states_diag
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endif
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else if (diag_algorithm == "Lapack") then
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print *, 'Diagonalization of H using Lapack'
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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allocate (eigenvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_dressed,size(H_matrix_dressed,1),N_det)
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CI_electronic_energy_dressed(:) = 0.d0
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if (s2_eig) then
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i_state = 0
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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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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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N_det,size(eigenvectors,1))
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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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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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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_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
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enddo
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i_other_state = 0
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do j = 1, N_det
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if(good_state_array(j))cycle
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i_other_state +=1
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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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do i=1,N_det
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CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
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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_dressed'
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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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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(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(s2_eigvalues)
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else
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
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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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do j=1,min(N_det,N_states_diag)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(j) = eigenvalues(j)
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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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END_PROVIDER
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END_PROVIDER
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