Added JSON in FCI_TC

src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -94,7 +94,15 @@ subroutine run_stochastic_cipsi
     call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
 !    stop
 
-    N_iter += 1
+    call print_summary(psi_energy_with_nucl_rep, &
+       pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
+
+    call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
+
+    call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
+    call print_extrapolated_energy()
+    call print_mol_properties()
+    call write_cipsi_json(pt2_data,pt2_data_err)
 
     if (qp_stop()) exit
 

src/fci_tc_bi/fci_tc_bi_ortho.irp.f

@@ -62,6 +62,7 @@ subroutine run_cipsi_tc
       endif
     endif
     ! ---
+    write(json_unit,json_array_open_fmt) 'fci_tc'
 
     if (do_pt2) then
       call run_stochastic_cipsi
@@ -69,6 +70,11 @@ subroutine run_cipsi_tc
       call run_cipsi
     endif
 
+    write(json_unit,json_dict_uopen_fmt)
+    write(json_unit,json_dict_close_fmtx)
+    write(json_unit,json_array_close_fmtx)
+    call json_close
+
   else
     PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
     if(elec_alpha_num+elec_beta_num.ge.3)then

src/tc_bi_ortho/h_tc_s2_u0.irp.f

@@ -12,7 +12,7 @@ subroutine get_H_tc_s2_l0_r0(l_0,r_0,N_st,sze,energies, s2)
   ! istart, iend, ishift, istep are used in ZMQ parallelization.
   END_DOC
   integer, intent(in)              :: N_st,sze
-  double precision, intent(in)     :: l_0(sze,N_st), r_0(sze,N_st)
+  double precision, intent(inout)  :: l_0(sze,N_st), r_0(sze,N_st)
   double precision, intent(out)    :: energies(N_st), s2(N_st)
   logical           :: do_right
   integer :: istate