Comments

src/determinants/connected_to_ref.irp.f

@@ -32,6 +32,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
   use bitmasks
   BEGIN_DOC
 ! Returns the index of the determinant in the ``psi_det_sorted_bit`` array
+! using a binary search
   END_DOC
   implicit none
 
@@ -98,13 +99,11 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
       enddo
       if (in_wavefunction) then
         get_index_in_psi_det_sorted_bit = i
-!        exit
         return
       endif
     endif
     i += 1
     if (i > N_det) then
-!      exit
       return
     endif
 

src/determinants/slater_rules.irp.f

@@ -77,6 +77,16 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
   ! exc(1,1,1) = first hole     alpha
   ! exc(1,2,2) = first particle beta
   ! exc(1,1,2) = first hole     beta
+  ! E_pq : T^alpha_pq + T^beta_pq
+  ! T^alpha_pq  : exc(0,1,1) = 1
+  !               exc(0,2,1) = 1
+  !               exc(1,1,1) = q
+  !               exc(1,2,1) = p
+
+  ! T^alpha_pq  : exc(0,1,2) = 1
+  !               exc(0,2,2) = 1
+  !               exc(1,1,2) = q
+  !               exc(1,2,2) = p
 
   ASSERT (Nint > 0)