removed STUPID DAMN BUG in ordering of psi_selectors for TC

external/qp2-dependencies

@@ -1 +1 @@
-Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
+Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -916,8 +916,18 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
            psi_h_alpha = mat_l(istate, p1, p2)
            alpha_h_psi = mat_r(istate, p1, p2)
           endif
-          coef(istate)   = alpha_h_psi / delta_E 
-          e_pert(istate) = coef(istate) * psi_h_alpha
+          val = 4.d0 * psi_h_alpha * alpha_h_psi 
+          tmp = dsqrt(delta_E * delta_E + val)
+          if (delta_E < 0.d0) then
+              tmp = -tmp
+          endif
+          e_pert(istate) = 0.5d0 * (tmp - delta_E)
+          if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
+           coef(istate)   = e_pert(istate) / alpha_h_psi
+          else
+           coef(istate)   = alpha_h_psi / delta_E 
+          endif
+          
 !         if(selection_tc     ==  1 )then
 !          if(e_pert(istate).lt.0.d0)then
 !           e_pert(istate) = 0.d0

src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -78,6 +78,8 @@ subroutine run_stochastic_cipsi
         (N_det < N_det_max) .and.                                    &
         (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max)          &
         )
+      print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
+      print*,pt2_max
       write(*,'(A)')  '--------------------------------------------------------------------------------'
 
 

src/fci_tc_bi/selectors.irp.f

@@ -18,14 +18,14 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
   double precision               :: norm, norm_max
   call write_time(6)
   N_det_selectors = N_det
-  norm = 1.d0
-  do i=1,N_det
-    norm = norm - psi_average_norm_contrib_tc(i)
-    if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
-      N_det_selectors = i
-      exit
-    endif
-  enddo
+!  norm = 1.d0
+!  do i=1,N_det
+!    norm = norm - psi_average_norm_contrib_tc(i)
+!    if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
+!      N_det_selectors = i
+!      exit
+!    endif
+!  enddo
   N_det_selectors = max(N_det_selectors,N_det_generators)
   call write_int(6,N_det_selectors,'Number of selectors')
 END_PROVIDER

src/non_h_ints_mu/total_tc_int.irp.f

@@ -56,6 +56,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
         do i = 1, ao_num
           do k = 1, ao_num
             ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
+!            ao_tc_int_chemist(k,i,l,j) = ao_two_e_coul(k,i,l,j)
           enddo
         enddo
       enddo
@@ -83,6 +84,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_nu
        do i = 1, ao_num
          do k = 1, ao_num
            ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
+!           ao_tc_int_chemist_test(k,i,l,j) =  ao_two_e_coul(k,i,l,j)
          enddo
        enddo
      enddo

src/tc_bi_ortho/psi_det_tc_sorted.irp.f

@@ -39,7 +39,7 @@ END_PROVIDER
      psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
      iorder(i) = i
    enddo
-   call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
+!   call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
    do i=1,N_det
      do j=1,N_int
        psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))

src/tc_bi_ortho/slater_tc_3e.irp.f

@@ -232,6 +232,7 @@ subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
   other_spin(1) = 2
   other_spin(2) = 1
 
+
   call get_excitation_degree(key_i, key_j, degree, Nint)
 
   hthree = 0.d0

src/tc_bi_ortho/slater_tc_opt_double.irp.f

@@ -94,6 +94,7 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
  integer :: ipart, ihole
  double precision :: direct_int, exchange_int
 
+
   nexc(1) = 0
   nexc(2) = 0
   !! Get all the holes and particles of key_i with respect to the ROHF determinant

src/tc_bi_ortho/u0_h_u0.irp.f

@@ -93,9 +93,9 @@ subroutine H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
   double precision, allocatable  :: u_t(:,:), v_t(:,:)
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
   allocate(u_t(N_st,N_det),v_t(N_st,N_det))
-  provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e 
-  provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell 
-  provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
+!  provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e 
+!  provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell 
+!  provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
   do k=1,N_st
     call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
   enddo