thesis-like mrcc

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -233,7 +233,6 @@ END_PROVIDER
 
 subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
   use f77_zmq
-  use selection_types
   
   implicit none
   

plugins/mrcepa0/mrcc.irp.f

@@ -1,27 +0,0 @@
-program mrsc2sub
-  implicit none
-  double precision, allocatable  :: energy(:)
-  allocate (energy(N_states))
-  
-  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
-  mrmode = 3
-
-  read_wf = .True.
-  SOFT_TOUCH read_wf 
-  call set_generators_bitmasks_as_holes_and_particles
-  if (.True.) then
-    integer :: i,j
-    do j=1,N_states
-      do i=1,N_det
-        psi_coef(i,j) = CI_eigenvectors(i,j)
-      enddo
-    enddo
-    SOFT_TOUCH psi_coef 
-  endif
-  call run(N_states,energy)
-  if(do_pt2)then
-    call run_pt2(N_states,energy)
-  endif
-  deallocate(energy)
-end
-

src/Determinants/slater_rules.irp.f

@@ -525,6 +525,11 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
   ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
   ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
   
+  if(sum(popcnt(key_i(:,1))) /= elec_alpha_num) stop "STOP2P 1"
+  if(sum(popcnt(key_i(:,2))) /= elec_beta_num) stop "STOP2P 2"
+  if(sum(popcnt(key_j(:,1))) /= elec_alpha_num) stop "ST2OPP 3"
+  if(sum(popcnt(key_j(:,2))) /= elec_beta_num) stop "ST2OPP 4"
+  
   hij = 0.d0
   s2 = 0d0
   !DIR$ FORCEINLINE
@@ -626,7 +631,12 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
   ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
   ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
   ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
+  if(sum(popcnt(key_i(:,1))) /= elec_alpha_num) stop "STOP2P 1"
+  if(sum(popcnt(key_i(:,2))) /= elec_beta_num) stop "STOP2P 2"
+  if(sum(popcnt(key_j(:,1))) /= elec_alpha_num) stop "ST2OPP 3"
+  if(sum(popcnt(key_j(:,2))) /= elec_beta_num) stop "ST2OPP 4"
   
+
   hij = 0.d0
   !DIR$ FORCEINLINE
   call get_excitation_degree(key_i,key_j,degree,Nint)