removed delta_ij_cancel

plugins/mrcepa0/dressing.irp.f

@@ -930,7 +930,7 @@ end
   if(errr /= 0d0) then
     errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
   else
-    errr = 4d-4
+    errr = 1d-4
   end if
   relative_error = errr
   print *, "RELATIVE ERROR", relative_error
@@ -979,8 +979,6 @@ END_PROVIDER
         enddo
       end do
     end do
-    print *, "De", delta_ij(1,:5,1)
-    print *, "Ds", delta_ij_s2(1,1000:1005,1)
   else  if(mrmode == 3) then
     do i = 1, N_det_ref
       do i_state = 1, N_states
@@ -1052,18 +1050,18 @@ END_PROVIDER
     stop "invalid mrmode"
   end if
 
-  if(mrmode == 2 .or. mrmode == 3) then
-     do i = 1, N_det_ref
-      do i_state = 1, N_states
-        delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
-      enddo
-      do j = 1, N_det_non_ref
-        do i_state = 1, N_states
-          delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
-        enddo
-      end do
-    end do
-  end if
+  !if(mrmode == 2 .or. mrmode == 3) then
+  !   do i = 1, N_det_ref
+  !    do i_state = 1, N_states
+  !      delta_ii(i_state,i) += delta_ii_cancel(i_state,i)
+  !    enddo
+  !    do j = 1, N_det_non_ref
+  !      do i_state = 1, N_states
+  !        delta_ij(i_state,j,i) += delta_ij_cancel(i_state,j,i)
+  !      enddo
+  !    end do
+  !  end do
+  !end if
 END_PROVIDER
 
 

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -264,7 +264,18 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
       endif
     end if
   end do pullLoop
-  
+ 
+  if(total_computed == N_det_generators) then
+    print *, "TOTALLY COMPUTED"
+    delta = 0d0
+    delta_s2 = 0d0
+    do i=comb_teeth+1,0,-1
+      delta += delta_det(:,:,i,1)
+      delta_s2 += delta_det(:,:,i,2)
+    end do
+  else
+
+
   delta = cp(:,:,cur_cp,1)
   delta_s2 = cp(:,:,cur_cp,2)
   
@@ -272,6 +283,9 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
     delta += delta_det(:,:,i,1)
     delta_s2 += delta_det(:,:,i,2)
   end do
+
+  end if
+
   mrcc(1) = E
   
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
@@ -311,7 +325,7 @@ end function
 &BEGIN_PROVIDER [ integer, N_cps_max ]
   implicit none
   comb_teeth = 16
-  N_cps_max = 100
+  N_cps_max = 32
   !comb_per_cp = 64
   gen_per_cp = (N_det_generators / N_cps_max) + 1
   N_cps_max += 1