BEGIN_PROVIDER [ character*(64), diag_algorithm ] implicit none BEGIN_DOC ! Diagonalization algorithm (Davidson or Lapack) END_DOC if (N_det > 500) then diag_algorithm = "Davidson" else diag_algorithm = "Lapack" endif END_PROVIDER BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ] implicit none BEGIN_DOC ! N_states lowest eigenvalues of the CI matrix END_DOC integer :: j do j=1,min(N_states,N_det) CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion enddo END_PROVIDER BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states) ] implicit none BEGIN_DOC ! Eigenvectors/values of the CI matrix END_DOC integer :: i,j do j=1,N_states do i=1,N_det CI_eigenvectors(i,j) = psi_coef(i,j) enddo enddo if (diag_algorithm == "Davidson") then call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, & size(CI_eigenvectors,1),N_det,N_states,N_int,output_Dets) else if (diag_algorithm == "Lapack") then double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) allocate (eigenvectors(size(H_matrix_all_dets,1),N_det)) allocate (eigenvalues(N_det)) call lapack_diag(eigenvalues,eigenvectors, & H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) CI_electronic_energy(:) = 0.d0 do j=1,min(N_states,N_det) do i=1,N_det CI_eigenvectors(i,j) = eigenvectors(i,j) enddo CI_electronic_energy(j) = eigenvalues(j) enddo deallocate(eigenvectors,eigenvalues) endif END_PROVIDER