debugging

plugins/dress_zmq/dress_general.irp.f

@@ -63,11 +63,11 @@ subroutine run_dressing(N_st,energy)
     enddo
     print *,  'Variational energy <Psi|H|Psi>'
     do i=1,N_st
-      print *,  i, psi_energy(i)
+      print *,  i, psi_energy(i)+nuclear_repulsion
     enddo
     print *,  'Dressed energy <Psi|H+Delta|Psi>'
     do i=1,N_st
-      print *,  i, ci_energy_dressed(i)
+      print *,  i, ci_energy_dressed(i)+nuclear_repulsion
     enddo
   endif
   

plugins/dress_zmq/dress_slave.irp.f

@@ -59,10 +59,8 @@ integer, external              :: zmq_get_dvector, zmq_get_N_det_generators
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle
       dress_stoch_istate = int(tmp)
-      
-      
-      TOUCH dress_stoch_istate
-      TOUCH state_average_weight
+      psi_energy(1:N_states) = energy(1:N_states)
+      TOUCH psi_energy dress_stoch_istate state_average_weight
 
       PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
       PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -133,16 +133,18 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
       print *,  irp_here, ': Failed in zmq_set_running'
     endif
     
-    !!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc)              &
-    !    !$OMP  PRIVATE(i)
-    !i = omp_get_thread_num()
-    !if (i==0) then
+    call omp_set_nested(.true.)
+    !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2)              &
+        !$OMP  PRIVATE(i)
+    i = omp_get_thread_num()
+    if (i==0) then
       call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
          dress_stoch_istate)
-    !else
-    !  call dress_slave_inproc(i)
-    !endif
-    !!$OMP END PARALLEL
+    else
+      call dress_slave_inproc(i)
+    endif
+    !$OMP END PARALLEL
+    call omp_set_nested(.false.)
     delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
     delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det)
     call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
@@ -237,6 +239,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       call wall_time(time)
     end if
     
+    print *,  cur_cp, ind
     
     if(cur_cp == -1) then
       call dress_pulled(ind, int_buf, double_buf, det_buf, N_buf) 
@@ -348,7 +351,7 @@ end function
 !
 ! gen_per_cp : number of generators per checkpoint
   END_DOC
-  comb_teeth = 64
+  comb_teeth = min(1+N_det/10,64)
   N_cps_max = 16
   gen_per_cp = (N_det_generators / N_cps_max) + 1
 END_PROVIDER
@@ -507,6 +510,12 @@ END_PROVIDER
   end do
 
 
+print *,  'needed_by_cp'
+do i=1,cur_cp
+  print *,  i, needed_by_cp(i)
+enddo
+  
+
   under_det = 0
   cp_first_tooth = 0
   do i=1,N_dress_jobs

plugins/dress_zmq/dressing.irp.f

@@ -65,12 +65,14 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ integer , N_det_delta_ij ]
   implicit none
-  !N_det_delta_ij = 0!N_det
+  N_det_delta_ij = 1
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, delta_ij, (N_states, N_det, 2) ]
   implicit none
-  if(.true.) delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:)
+  if(.true.) then
+    delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:)
+  endif
   delta_ij(:,N_det_delta_ij+1:,:) = 0d0
 END_PROVIDER
 

plugins/dress_zmq/run_dress_slave.irp.f

@@ -48,7 +48,7 @@ subroutine run_dress_slave(thread,iproce,energy)
   double precision :: fac
    
 
-  if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
+!  if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
   
   allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
   allocate(cp(N_states, N_det, N_cp, 2))

plugins/mrcepa0/dressing.irp.f

@@ -581,7 +581,7 @@ END_PROVIDER
   
   double precision, allocatable  :: mrcc(:)
   double precision               :: E_CI_before!, relative_error
-  double precision, save :: target_error = 0d0
+  double precision, save :: target_error = 2d-2
 
   allocate(mrcc(N_states))
 
@@ -594,11 +594,10 @@ END_PROVIDER
   threshold_selectors = 1.d0
   threshold_generators = 1d0 
   if(target_error /= 0d0) then
-    target_error = target_error / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
+    target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
   else
     target_error = 1d-4
   end if
-  target_error = 0d0
   call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
 
   mrcc_previous_E(:) = mrcc_E0_denominator(:)

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -310,7 +310,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
         end if
       end do
       if(cur_cp == 0) then
-        print *, "no checkpoint reached so far..."
         cycle pullLoop
       end if
       !!!!!!!!!!!!

plugins/shiftedbk/shifted_bk_routines.irp.f

@@ -51,6 +51,7 @@ subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
   double precision, intent(out) :: double_buf(N_dress_double_buffer)
   integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
   integer :: i
+  int_buf(:) = 0
   
     call sort_selection_buffer(sb(iproc))
     det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
@@ -115,15 +116,18 @@ subroutine delta_ij_done()
   old_det_gen = N_det_generators
  
 
+  if (dress_stoch_istate == N_states) then
+    ! Add buffer only when the last state is computed
     call sort_selection_buffer(global_sb)
     call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0) 
     call copy_H_apply_buffer_to_wf()
-
     if (s2_eig.or.(N_states > 1) ) then
       call make_s2_eigenfunction
     endif
     call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij)
     call save_wavefunction
+  endif
+
 end subroutine
 
 

src/Determinants/H_apply.irp.f

@@ -192,8 +192,9 @@ subroutine copy_H_apply_buffer_to_wf
   call normalize(psi_coef,N_det)
   SOFT_TOUCH N_det psi_det psi_coef
   
-!  logical :: found_duplicates
-!  call remove_duplicates_in_psi_det(found_duplicates)
+  logical :: found_duplicates
+  call remove_duplicates_in_psi_det(found_duplicates)
+
 end
 
 subroutine remove_duplicates_in_psi_det(found_duplicates)

src/Utils/map_functions.irp.f

@@ -101,8 +101,8 @@ subroutine map_load_from_disk(filename,map)
     k = map % consolidated_idx (i+2_8)
     l =  map % consolidated_idx (i+1_8) 
     n_elements = int(k - l, 4)
-    key_p => map % consolidated_key   (l:l+n_elements)
-    value_p => map % consolidated_value ( l:l+n_elements )
+    key_p => map % consolidated_key   (l:l+n_elements-1)
+    value_p => map % consolidated_value ( l:l+n_elements-1 )
     map % map(i) % key   => key_p
     map % map(i) % value => value_p
     map % map(i) % sorted = .True.