missing files + small optimisation

plugins/dress_zmq/EZFIO.cfg

@@ -0,0 +1,39 @@
+[lambda_type]
+type: Positive_int
+doc: lambda type 
+interface: ezfio,provider,ocaml
+default: 0
+
+[energy]
+type: double precision
+doc: Calculated energy
+interface: ezfio
+
+[energy_pt2]
+type: double precision
+doc: Calculated energy with PT2 contribution
+interface: ezfio
+
+[perturbative_triples]
+type: logical
+doc: Compute perturbative contribution of the Triples
+interface: ezfio,provider,ocaml
+default: false
+
+[energy]
+type: double precision
+doc: Calculated energy
+interface: ezfio
+
+[thresh_dressed_ci]
+type: Threshold
+doc: Threshold on the convergence of the dressed CI energy
+interface: ezfio,provider,ocaml
+default: 1.e-5
+
+[n_it_max_dressed_ci]
+type: Strictly_positive_int
+doc: Maximum number of dressed CI iterations
+interface: ezfio,provider,ocaml
+default: 10
+

plugins/dress_zmq/NEEDED_CHILDREN_MODULES

@@ -0,0 +1,2 @@
+Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed
+

plugins/dress_zmq/README.rst

@@ -0,0 +1,12 @@
+=========
+dress_zmq
+=========
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/dress_zmq/alpha_factory.irp.f

@@ -350,7 +350,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
 
             
             if(siz > size(abuf)) stop "buffer too small in alpha_factory"
-            abuf = 0
+            !abuf = 0
             call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting)
             !indexes_end(:,:) -= 1
             !do i=1,siz

plugins/mrcc_sto/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+dress_zmq

plugins/mrcc_sto/README.rst

@@ -0,0 +1,12 @@
+========
+mrcc_sto
+========
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/mrcc_sto/mrcc_sto.irp.f

@@ -69,6 +69,10 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip
   
   
   if(n_minilist == 1) return
+  
+  do i=1,n_minilist
+    if(idx_non_ref_from_sorted(minilist(i)) == 0) return
+  end do
 
   shdress = 0d0
   old_ninc = ninc
@@ -77,19 +81,10 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip
     PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
   endif
   
-  do i_I=1,N_det_ref
-    call get_excitation_degree(alpha,psi_ref(1,1,i_I),degree1,N_int)
-    if(degree1 <= 2) return
-  end do
-
-  
-
   ll_sd = 0
   do l_sd=1,n_minilist
     ok = .true.
     k_sd = minilist(l_sd)
-    !if(idx_non_ref_rev(k_sd) == 0) cycle
-    
     !do i_I=1,N_det_ref
     !  call get_excitation_degree(psi_det_sorted(1,1,k_sd),psi_ref(1,1,i_I),degree1,N_int)
     !  if(degree1 == 0) then
@@ -97,7 +92,6 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip
     !    exit
     !  end if
     !end do
-    if(idx_non_ref_from_sorted(k_sd) == 0) ok = .false.
 
    !if(ok) then
    !  call get_excitation(psi_det_sorted(1,1,k_sd),alpha,exc,degree1,phase,N_int)