Overlap of multiple states

ocaml/qp_overlap_of_wf.ml

@@ -16,7 +16,8 @@ let () =
          "Syntax : %s EZFIO1 EZFIO2" Sys.argv.(0)))
   in
 
-  let fetch_wf filename =
+  let fetch_wf ~state filename =
+    (* State 0 is the ground state *)
     Ezfio.set_file filename;
     let mo_tot_num =
       Ezfio.get_mo_basis_mo_tot_num ()
@@ -28,6 +29,9 @@ let () =
     let n_det =
       Det_number.to_int d.Determinants_by_hand.n_det
     in
+    let state_shift = 
+      state*n_det
+    in
     let keys = 
       Array.map (Determinant.to_string ~mo_tot_num) 
         d.Determinants_by_hand.psi_det
@@ -40,7 +44,7 @@ let () =
     in
     for i=0 to n_det-1
     do
-      Hashtbl.add hash keys.(i) values.(i);
+      Hashtbl.add hash keys.(i) values.(state_shift+i);
     done;
     hash
   in
@@ -60,14 +64,30 @@ let () =
     result /. (sqrt (norm *. norm'))
   in
 
-  let wf, wf' = 
-     fetch_wf ezfio,
-     fetch_wf ezfio'
+  let n_st1 =
+      Ezfio.set_file ezfio;
+      Ezfio.get_determinants_n_states ()
+  and n_st2 = 
+      Ezfio.set_file ezfio';
+      Ezfio.get_determinants_n_states ()
   in
+  Array.init n_st2 (fun i -> i)
+  |> Array.iter (fun state_j -> 
+      Printf.printf "%d  " (state_j+1);
+      let wf'  = 
+           fetch_wf ~state:state_j ezfio'
+      in
+      Array.init n_st1 (fun i -> i)
+      |> Array.iter (fun state_i ->
+        let wf = 
+           fetch_wf ~state:state_i ezfio
+        in
+        let o = 
+          overlap wf wf'
+        in
+        Printf.printf "%f %!" (abs_float o)
+      );
+      Printf.printf "\n%!"
+  )
+
 
-  let o = 
-    overlap wf wf'
-  in
-  print_float (abs_float o) ;
-  print_newline ()
-