diff --git a/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f b/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f index c767f090..5f37b11e 100644 --- a/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f +++ b/plugins/local/tc_bi_ortho/h_tc_s2_u0.irp.f @@ -520,6 +520,7 @@ compute_singles=.True. ASSERT (lrow <= N_det_alpha_unique) tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow) + ! TODO: i_htc "optimized" for normal ordering for single/double by spin ! call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 1, hij) if(do_right)then call htilde_mu_mat_opt_bi_ortho_tot(tmp_det,tmp_det2,$N_int,hij) diff --git a/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f index a9e22e03..75f3dfbe 100644 --- a/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f +++ b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f @@ -230,6 +230,7 @@ end allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag)) + ! TODO : OPEN-MP do i = 1, N_det call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i)) enddo @@ -277,7 +278,6 @@ end 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, H_tc_u_0_opt) converged = .False. i_it = 0 do while (.not. converged) @@ -364,6 +364,7 @@ subroutine bi_normalize(u_l, u_r, n, ld, nstates) !!!! Normalization of right eigenvectors |Phi> accu = 0.d0 + ! TODO: dot product lapack do j = 1, n accu += u_r(j,i) * u_r(j,i) enddo