274 lines
10 KiB
Fortran
274 lines
10 KiB
Fortran
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(6)
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do j=1,min(N_det,N_states_diag)
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CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
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enddo
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do j=1,min(N_det,N_states)
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write(st,'(I4)') j
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call write_double(6,CI_energy_dressed(j),'Energy dressed of state '//trim(st))
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call write_double(6,CI_eigenvectors_s2_dressed(j),'S^2 of state '//trim(st))
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enddo
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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_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_DOC
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! Eigenvectors/values of the CI matrix
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END_DOC
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implicit none
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double precision :: ovrlp,u_dot_v
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integer :: i_good_state
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integer, allocatable :: index_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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integer :: i_other_state
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double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:)
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integer :: i_state
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double precision :: e_0
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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 :: e_array(:)
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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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! 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 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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do j=min(N_states,N_det)+1,N_states_diag
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do i=1,N_det
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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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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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if (diag_algorithm == "Davidson") 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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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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converged = .False.
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if (do_csf) then
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call davidson_diag_H_csf(psi_det,CI_eigenvectors_dressed, &
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size(CI_eigenvectors_dressed,1),CI_electronic_energy_dressed, &
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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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else
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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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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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subroutine diagonalize_CI_dressed
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implicit none
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BEGIN_DOC
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! Replace the coefficients of the CI states by the coefficients of the
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! eigenstates of the CI matrix
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END_DOC
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integer :: i,j
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! PROVIDE delta_ij
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PROVIDE dressing_column_h
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef
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end
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
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implicit none
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BEGIN_DOC
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! Dressed H with Delta_ij
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END_DOC
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integer :: i, j, k
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h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
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if (N_states == 1) then
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integer :: l,jj
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double precision :: f
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l = dressed_column_idx(1)
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f = 1.0d0/psi_coef(l,1)
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do i=1,N_det
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h_matrix_dressed(i,l) = h_matrix_dressed(i,l) + dressing_column_h(i,1) *f
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h_matrix_dressed(l,i) = h_matrix_dressed(l,i) + dressing_column_h(i,1) *f
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enddo
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else
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do k=1,N_states
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do j=1,N_det
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do i=1,N_det
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h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
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dressing_column_h(i,k) * psi_coef(j,k) + &
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dressing_column_h(j,k) * psi_coef(i,k)
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enddo
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enddo
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enddo
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endif
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END_PROVIDER
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