program pt2_tc_cisd BEGIN_DOC ! ! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together ! with the energy. Saves the left-right wave functions at the end. ! END_DOC my_grid_becke = .True. my_n_pt_r_grid = 30 my_n_pt_a_grid = 50 read_wf = .True. touch read_wf touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid print*, ' nb of states = ', N_states print*, ' nb of det = ', N_det call routine end subroutine routine implicit none integer :: i,h1,p1,h2,p2,s1,s2 double precision :: h0i,hi0,e00,ei,delta_e double precision :: norm,e_corr,coef norm = 0.d0 e_corr = 0.d0 call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,1), N_int, e00) do i = 2, N_det call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0) call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i) call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, ei) delta_e = e00 - ei coef = hi0/delta_e norm += coef*coef e_corr += dabs(coef* h0i) enddo print*,'e_corr = ',e_corr print*,'norm = ',norm end