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

@@ -12,9 +12,9 @@ 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 
+  logical           :: do_right
   integer :: istate
   double precision, allocatable :: s_0(:,:), v_0(:,:)
   double precision :: u_dot_v, norm
@@ -40,7 +40,7 @@ subroutine H_tc_s2_u_0_opt(v_0,s_0,u_0,N_st,sze)
   END_DOC
   integer, intent(in)              :: N_st,sze
   double precision, intent(inout)  :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
-  logical           :: do_right 
+  logical           :: do_right
   do_right = .True.
   call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
 end
@@ -57,7 +57,7 @@ subroutine H_tc_s2_dagger_u_0_opt(v_0,s_0,u_0,N_st,sze)
   END_DOC
   integer, intent(in)            :: N_st,sze
   double precision, intent(inout)  :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
-  logical           :: do_right 
+  logical           :: do_right
   do_right = .False.
   call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
 end
@@ -77,7 +77,7 @@ subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
   END_DOC
   integer, intent(in)            :: N_st,sze
   double precision, intent(inout)  :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
-  logical, intent(in)             :: do_right 
+  logical, intent(in)             :: do_right
   integer :: k
   double precision, allocatable  :: u_t(:,:), v_t(:,:), s_t(:,:)
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
@@ -124,7 +124,7 @@ subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishi
   use bitmasks
   implicit none
   BEGIN_DOC
-  ! Computes $v_t = H | u_t\rangle$ 
+  ! Computes $v_t = H | u_t\rangle$
   !
   ! Default should be 1,N_det,0,1
   !
@@ -132,7 +132,7 @@ subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishi
   END_DOC
   integer, intent(in)            :: N_st,sze,istart,iend,ishift,istep
   double precision, intent(in)   :: u_t(N_st,N_det)
-  logical, intent(in)             :: do_right 
+  logical, intent(in)             :: do_right
   double precision, intent(out)  :: v_t(N_st,sze), s_t(N_st,sze)
 
 
@@ -165,7 +165,7 @@ subroutine H_tc_s2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,ie
   END_DOC
   integer, intent(in)            :: N_st,sze,istart,iend,ishift,istep
   double precision, intent(in)   :: u_t(N_st,N_det)
-  logical, intent(in)            :: do_right 
+  logical, intent(in)            :: do_right
   double precision, intent(out)  :: v_t(N_st,sze), s_t(N_st,sze)
 
   double precision               :: hij, sij
@@ -542,7 +542,7 @@ compute_singles=.True.
         lrow = psi_bilinear_matrix_rows(l_a)
         ASSERT (lrow <= N_det_alpha_unique)
 
-        tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow) 
+        tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
 !        call i_H_j( tmp_det, tmp_det2, $N_int, hij)
 !        call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
         if(do_right)then
@@ -693,7 +693,7 @@ compute_singles=.True.
         lcol = psi_bilinear_matrix_transp_columns(l_b)
         ASSERT (lcol <= N_det_beta_unique)
 
-        tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol) 
+        tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
 !        call i_H_j( tmp_det, tmp_det2, $N_int, hij)
 !        call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
         if(do_right)then