now new version is default, but added the possibility to compute the pt2 the old way and to check the new version

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -772,37 +772,34 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         ! -------------------------------------------
 
         istate = 1
-        call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
+!        call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
+        double precision :: hmono, htwoe, hthree
+        call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
         delta_E = E0(istate) - Hii + E_shift
-        !delta_E = 1.d0
-
-        call get_excitation_degree( HF_bitmask, det, degree, N_int)
 
         double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp
-        psi_h_alpha_tmp = mat_l(istate, p1, p2)
+        if(debug_tc_pt2 == 2)then !! Using the old version 
-        alpha_h_psi_tmp = mat_r(istate, p1, p2)
-!
           psi_h_alpha = 0.d0
           alpha_h_psi = 0.d0
           do iii = 1, N_det
-!            call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
-!            call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
             call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
             call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
             psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function 
             alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
-!            psi_h_alpha += i_h_alpha * 1.d0
-!            alpha_h_psi += alpha_h_i * 1.d0
           enddo
-!!!          print*,'---',p1,p2
+         else if(debug_tc_pt2 == 1)then !! debugging the new version 
-!!!          call debug_det(det,N_int)
+          psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version 
-!!!          print*,psi_h_alpha    *alpha_h_psi,    psi_h_alpha,    alpha_h_psi  
+          alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version 
-!!!          print*,psi_h_alpha_tmp*alpha_h_psi_tmp,psi_h_alpha_tmp,alpha_h_psi_tmp  
+          psi_h_alpha = 0.d0
-!!!        if(dabs(psi_h_alpha_tmp*alpha_h_psi_tmp).gt.1.d+10)then
+          alpha_h_psi = 0.d0
+          do iii = 1, N_det ! old version 
+            call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha) 
+            call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
+            psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function 
+            alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
+          enddo
           if(dabs(psi_h_alpha).gt.1.d-10.or.dabs(alpha_h_psi).gt.1.d-10)then
            if(dabs(psi_h_alpha - psi_h_alpha_tmp).gt.1.d-10 .or. dabs(alpha_h_psi - alpha_h_psi_tmp).gt.1.d-10)then
-!           if(dabs(psi_h_alpha_tmp).gt.1.d-10.or.dabs(alpha_h_psi_tmp).gt.1.d-10)then
-!            if(degree==2)then
                call debug_det(det,N_int)
                print*,'psi_h_alpha,alpha_h_psi'
                print*,psi_h_alpha,alpha_h_psi
@@ -822,6 +819,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
                stop
             endif
            endif
+         else
+          psi_h_alpha = mat_l(istate, p1, p2)
+          alpha_h_psi = mat_r(istate, p1, p2)
+         endif
 
         !if(alpha_h_psi*psi_h_alpha/delta_E.gt.1.d-10)then
         !  print*, 'E0,Hii,E_shift'

src/tc_keywords/EZFIO.cfg

@@ -184,3 +184,8 @@ doc: Thresholds on the Imag part of energy
 interface: ezfio,provider,ocaml
 default: 1.e-7
 
+[debug_tc_pt2]
+type: integer
+doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
+interface: ezfio,provider,ocaml
+default: -1