Moved threshold_perturbation_pt2

plugins/Full_CI/EZFIO.cfg

@@ -8,15 +8,3 @@ type: double precision
 doc: Calculated FCI energy + PT2
 interface: ezfio
 
-[threshold_generators_pt2]
-type: Threshold
-doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
-interface: ezfio,provider,ocaml
-default: 0.999
-
-[threshold_selectors_pt2]
-type: Threshold
-doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
-interface: ezfio,provider,ocaml
-default:        1.
-

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -907,7 +907,7 @@ END_PROVIDER
        ! Avoid numerical instabilities
        f = min(f,2.d0)
        f = max(f,-2.d0)
-       f = 1.d0
+!       f = 1.d0
 
        norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
        rho_mrcc(i,s) = f

plugins/Perturbation/EZFIO.cfg

@@ -18,3 +18,15 @@ doc: The selection process stops when the energy ratio variational/(variational+
 interface: ezfio,provider,ocaml
 default: 0.75
 
+[threshold_generators_pt2]
+type: Threshold
+doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
+interface: ezfio,provider,ocaml
+default: 0.999
+
+[threshold_selectors_pt2]
+type: Threshold
+doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
+interface: ezfio,provider,ocaml
+default:        1.
+