Merge branch 'master' of github.com:scemama/quantum_package

ocaml/qp_overlap_of_wf.ml

@@ -0,0 +1,67 @@
+open Input_determinants_by_hand
+open Qptypes
+
+let () =
+  let ezfio, ezfio' =
+    try
+      Sys.argv.(1), Sys.argv.(2)
+    with Invalid_argument _ ->
+      raise (Invalid_argument (Printf.sprintf
+         "Syntax : %s EZFIO1 EZFIO2" Sys.argv.(0)))
+  in
+
+  let fetch_wf filename =
+    Ezfio.set_file filename;
+    let mo_tot_num =
+      Ezfio.get_mo_basis_mo_tot_num ()
+      |> MO_number.of_int
+    in
+    let d =
+      Determinants_by_hand.read ()
+    in
+    let n_det =
+      Det_number.to_int d.Determinants_by_hand.n_det
+    in
+    let keys = 
+      Array.map (Determinant.to_string ~mo_tot_num) 
+        d.Determinants_by_hand.psi_det
+    and values =
+      Array.map Det_coef.to_float
+        d.Determinants_by_hand.psi_coef
+    in
+    let hash = 
+      Hashtbl.create n_det
+    in
+    for i=0 to n_det-1
+    do
+      Hashtbl.add hash keys.(i) values.(i);
+    done;
+    hash
+  in
+
+  let overlap wf wf' =
+    let result, norm, norm' = 
+      Hashtbl.fold (fun k c (accu,norm,norm') ->
+        let c' =
+          try  Hashtbl.find wf' k 
+          with Not_found -> 0.
+        in
+        (accu +. c *. c' , 
+        norm +. c *. c  , 
+        norm'+. c'*. c' ) 
+      ) wf (0.,0.,0.)
+    in 
+    Printf.printf "%f %f %f\n" result norm norm';
+    result /. (norm *. norm')
+  in
+
+  let wf, wf' = 
+     fetch_wf ezfio,
+     fetch_wf ezfio'
+  in
+
+  let o = 
+    overlap wf wf'
+  in
+  Printf.printf "Overlap : %f\n" o
+