Updated FCI for S2 eig

plugins/CAS_SD/cas_sd_selected.irp.f

@@ -93,8 +93,8 @@ program full_ci
    call diagonalize_CI
    if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
-    threshold_selectors = 1.d0
+    threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
-    threshold_generators = 0.999d0
+    threshold_generators = max(threshold_generators,threshold_generators_pt2)
     call H_apply_CAS_SD_PT2(pt2, norm_pert, H_pert_diag,  N_st)
 
     print *,  'Final step'

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/Full_CI_ZMQ/fci_zmq.irp.f

@@ -48,14 +48,14 @@ program fci_zmq
     call diagonalize_CI
     call save_wavefunction
     
-    if (N_det > N_det_max) then
+!    if (N_det > N_det_max) then
-      psi_det = psi_det_sorted
+!        psi_det = psi_det_sorted
-      psi_coef = psi_coef_sorted
+!        psi_coef = psi_coef_sorted
-      N_det = N_det_max
+!        N_det = N_det_max
-      soft_touch N_det psi_det psi_coef
+!        soft_touch N_det psi_det psi_coef
-      call diagonalize_CI
+!        call diagonalize_CI
-      call save_wavefunction
+!        call save_wavefunction
-    endif
+!    endif
     
     print *,  'N_det          = ', N_det
     print *,  'N_states       = ', N_states
@@ -84,8 +84,8 @@ program fci_zmq
 
   if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
-    threshold_selectors = threshold_selectors_pt2
+    threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
-    threshold_generators = threshold_generators_pt2
+    threshold_generators = max(threshold_generators,threshold_generators_pt2)
     TOUCH threshold_selectors threshold_generators
     E_CI_before(1:N_states) = CI_energy(1:N_states)
     call ZMQ_selection(0, pt2)

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.
+

plugins/mrcepa0/mrcepa0_general.irp.f

@@ -10,11 +10,12 @@ subroutine run(N_st,energy)
 
   double precision :: E_new, E_old, delta_e
   integer :: iteration
-  double precision :: E_past(4), lambda
+  double precision :: E_past(4)
   
   integer :: n_it_mrcc_max
   double precision :: thresh_mrcc
-  
+  double precision, allocatable :: lambda(:)
+  allocate (lambda(N_states))
 
   
   thresh_mrcc = thresh_dressed_ci
@@ -139,8 +140,8 @@ subroutine run_pt2_old(N_st,energy)
   
   print * ,'Computing the remaining contribution'
 
-  threshold_selectors = 1.d0 
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
-  threshold_generators = 0.999d0 
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
 
   N_det_generators = N_det_non_ref + N_det_ref
   N_det_selectors = N_det_non_ref + N_det_ref