found a bug in left-right coefficients in perturbation

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -893,20 +893,45 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
               alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
             enddo
           else if(debug_tc_pt2 == 2)then !! debugging the new version
+!            psi_h_alpha_tmp = 0.d0
+!            alpha_h_psi_tmp = 0.d0
+!            do iii = 1, N_det_selectors ! 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_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
+!              alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
+!            enddo
             psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
             alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
             psi_h_alpha = 0.d0
             alpha_h_psi = 0.d0
-            do iii = 1, N_det_selectors ! old version
+            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(psi_det(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)
+              call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
-              psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
+              psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
-              alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
+              alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
             enddo
             if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
               error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
               if(error.gt.1.d-2)then
+                call debug_det(det, N_int)
                 print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
+                print*,psi_h_alpha , alpha_h_psi
+                print*,psi_h_alpha_tmp , alpha_h_psi_tmp
+                print*,'selectors '
+                do iii = 1, N_det_selectors ! old version
+                 print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
+                 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)
+                 print*,i_h_alpha,alpha_h_i
+                 call debug_det(psi_selectors(1,1,iii),N_int) 
+                enddo 
+!                print*,'psi_det '
+!                do iii = 1, N_det! old version
+!                 print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
+!                 call debug_det(psi_det(1,1,iii),N_int) 
+!                enddo 
+                stop
               endif
             endif
           else

src/fci_tc_bi/selectors.irp.f

@@ -27,6 +27,8 @@ END_PROVIDER
   implicit none
   BEGIN_DOC
   ! Determinants on which we apply <i|H|psi> for perturbation.
+  ! psi_selectors_coef_tc(iii,1,istate) = left  coefficient of the iii determinant
+  ! psi_selectors_coef_tc(iii,2,istate) = right coefficient of the iii determinant
   END_DOC
   integer                        :: i,k
 

src/tc_bi_ortho/tc_h_eigvectors.irp.f

@@ -328,6 +328,11 @@ end
   TOUCH psi_r_coef_bi_ortho
   call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
   deallocate(buffer)
+!  print*,'After diag'
+!  do i = 1, N_det! old version
+!   print*,'i',i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
+!   call debug_det(psi_det(1,1,i),N_int) 
+!  enddo 
 
 END_PROVIDER