use bitmasks BEGIN_PROVIDER [ integer, index_HF_psi_det] implicit none integer :: i,degree do i = 1, N_det call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int) if(degree == 0)then index_HF_psi_det = i exit endif enddo END_PROVIDER subroutine diagonalize_CI_tc implicit none BEGIN_DOC ! Replace the coefficients of the |CI| states by the coefficients of the ! eigenstates of the |CI| matrix. END_DOC integer :: i,j do j=1,N_states do i=1,N_det psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j) psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j) enddo enddo ! psi_energy(1:N_states) = CI_electronic_energy(1:N_states) ! psi_s2(1:N_states) = CI_s2(1:N_states) SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho end BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)] &BEGIN_PROVIDER [double precision, eigval_left_tc_bi_orth, (N_states)] &BEGIN_PROVIDER [double precision, reigvec_tc_bi_orth, (N_det,N_states)] &BEGIN_PROVIDER [double precision, leigvec_tc_bi_orth, (N_det,N_states)] &BEGIN_PROVIDER [double precision, norm_ground_left_right_bi_orth ] BEGIN_DOC ! eigenvalues, right and left eigenvectors of the transcorrelated Hamiltonian on the BI-ORTHO basis END_DOC implicit none integer :: i, idx_dress, j, istate logical :: converged, dagger integer :: n_real_tc_bi_orth_eigval_right,igood_r,igood_l double precision, allocatable :: reigvec_tc_bi_orth_tmp(:,:),leigvec_tc_bi_orth_tmp(:,:),eigval_right_tmp(:) PROVIDE N_det N_int if(n_det.le.N_det_max_full)then allocate(reigvec_tc_bi_orth_tmp(N_det,N_det),leigvec_tc_bi_orth_tmp(N_det,N_det),eigval_right_tmp(N_det)) call non_hrmt_real_diag(N_det,htilde_matrix_elmt_bi_ortho,& leigvec_tc_bi_orth_tmp,reigvec_tc_bi_orth_tmp,& n_real_tc_bi_orth_eigval_right,eigval_right_tmp) double precision, allocatable :: coef_hf_r(:),coef_hf_l(:) integer, allocatable :: iorder(:) allocate(coef_hf_r(N_det),coef_hf_l(N_det),iorder(N_det)) do i = 1,N_det iorder(i) = i coef_hf_r(i) = -dabs(reigvec_tc_bi_orth_tmp(index_HF_psi_det,i)) enddo call dsort(coef_hf_r,iorder,N_det) igood_r = iorder(1) print*,'igood_r, coef_hf_r = ',igood_r,coef_hf_r(1) do i = 1,N_det iorder(i) = i coef_hf_l(i) = -dabs(leigvec_tc_bi_orth_tmp(index_HF_psi_det,i)) enddo call dsort(coef_hf_l,iorder,N_det) igood_l = iorder(1) print*,'igood_l, coef_hf_l = ',igood_l,coef_hf_l(1) if(igood_r.ne.igood_l.and.igood_r.ne.1)then print *,'' print *,'Warning, the left and right eigenvectors are "not the same" ' print *,'Warning, the ground state is not dominated by HF...' print *,'State with largest RIGHT coefficient of HF ',igood_r print *,'coef of HF in RIGHT eigenvector = ',reigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_r) print *,'State with largest LEFT coefficient of HF ',igood_l print *,'coef of HF in LEFT eigenvector = ',leigvec_tc_bi_orth_tmp(index_HF_psi_det,igood_l) endif if(state_following_tc)then print *,'Following the states with the largest coef on HF' print *,'igood_r,igood_l',igood_r,igood_l i= igood_r eigval_right_tc_bi_orth(1) = eigval_right_tmp(i) do j = 1, N_det reigvec_tc_bi_orth(j,1) = reigvec_tc_bi_orth_tmp(j,i) ! print*,reigvec_tc_bi_orth(j,1) enddo i= igood_l eigval_left_tc_bi_orth(1) = eigval_right_tmp(i) do j = 1, N_det leigvec_tc_bi_orth(j,1) = leigvec_tc_bi_orth_tmp(j,i) enddo else do i = 1, N_states eigval_right_tc_bi_orth(i) = eigval_right_tmp(i) eigval_left_tc_bi_orth(i) = eigval_right_tmp(i) do j = 1, N_det reigvec_tc_bi_orth(j,i) = reigvec_tc_bi_orth_tmp(j,i) leigvec_tc_bi_orth(j,i) = leigvec_tc_bi_orth_tmp(j,i) enddo enddo endif else double precision, allocatable :: H_jj(:),vec_tmp(:,:) external htc_bi_ortho_calc_tdav external htcdag_bi_ortho_calc_tdav external H_tc_u_0_opt external H_tc_dagger_u_0_opt allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag)) do i = 1, N_det call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i)) enddo !!!! Preparing the left-eigenvector print*,'Computing the left-eigenvector ' vec_tmp = 0.d0 do istate = 1, N_states vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate) enddo do istate = N_states+1, n_states_diag vec_tmp(istate,istate) = 1.d0 enddo ! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav) call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt) do istate = 1, N_states leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate) enddo print*,'Computing the right-eigenvector ' !!!! Preparing the right-eigenvector vec_tmp = 0.d0 do istate = 1, N_states vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate) enddo do istate = N_states+1, n_states_diag vec_tmp(istate,istate) = 1.d0 enddo ! call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, htc_bi_ortho_calc_tdav) call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_right_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_u_0_opt) do istate = 1, N_states reigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate) enddo deallocate(H_jj) endif call bi_normalize(leigvec_tc_bi_orth,reigvec_tc_bi_orth,size(reigvec_tc_bi_orth,1),N_det,N_states) print*,'leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) = ',leigvec_tc_bi_orth(1,1),reigvec_tc_bi_orth(1,1) norm_ground_left_right_bi_orth = 0.d0 do j = 1, N_det norm_ground_left_right_bi_orth += leigvec_tc_bi_orth(j,1) * reigvec_tc_bi_orth(j,1) enddo print*,'norm l/r = ',norm_ground_left_right_bi_orth END_PROVIDER subroutine bi_normalize(u_l,u_r,n,ld,nstates) !!!! Normalization of the scalar product of the left/right eigenvectors double precision, intent(inout) :: u_l(ld,nstates), u_r(ld,nstates) integer, intent(in) :: n,ld,nstates integer :: i double precision :: accu, tmp do i = 1, nstates !!!! Normalization of right eigenvectors |Phi> accu = 0.d0 do j = 1, n accu += u_r(j,i) * u_r(j,i) enddo accu = 1.d0/dsqrt(accu) print*,'accu_r = ',accu do j = 1, n u_r(j,i) *= accu enddo tmp = u_r(1,i) / dabs(u_r(1,i)) do j = 1, n u_r(j,i) *= tmp enddo !!!! Adaptation of the norm of the left eigenvector such that = 1 accu = 0.d0 do j = 1, n accu += u_l(j,i) * u_r(j,i) ! print*,j, u_l(j,i) , u_r(j,i) enddo if(accu.gt.0.d0)then accu = 1.d0/dsqrt(accu) else accu = 1.d0/dsqrt(-accu) endif tmp = (u_l(1,i) * u_r(1,i) )/dabs(u_l(1,i) * u_r(1,i)) do j = 1, n u_l(j,i) *= accu * tmp u_r(j,i) *= accu enddo enddo end