Dynamic weights for better selection

src/cipsi/pt2_stoch_routines.irp.f

@@ -333,6 +333,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     pt2(k) = 0.d0
   enddo
 
+  ! Adjust PT2 weights for next selection
+  double precision :: pt2_avg
+  pt2_avg = sum(pt2) / dble(N_states)
+  do k=1,N_states
+    pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
+  enddo
+  SOFT_TOUCH pt2_match_weight
+
 end subroutine
 
 

src/cipsi/selection.irp.f

@@ -1,11 +1,20 @@
 use bitmasks
 
+BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Weights adjusted along the selection to make the PT2 contributions
+ ! of each state coincide.
+ END_DOC
+ pt2_match_weight = 1.d0
+END_PROVIDER
+
 BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
    implicit none
    BEGIN_DOC
    ! Weights used in the selection criterion
    END_DOC
-   selection_weight(1:N_states) = c0_weight(1:N_states)
+   selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
 END_PROVIDER
 
 

src/cipsi/zmq_selection.irp.f

@@ -131,6 +131,14 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
     norm(k) = norm(k) * f(k)
   enddo
 
+  ! Adjust PT2 weights for next selection
+  double precision :: pt2_avg
+  pt2_avg = sum(pt2) / dble(N_states)
+  do k=1,N_states
+    pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
+  enddo
+  SOFT_TOUCH pt2_match_weight
+
 end subroutine