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quantum_package/ocaml/qp_overlap_of_wf.ml

67 lines
1.3 KiB
OCaml

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
result /. (norm *. norm')
in
let wf, wf' =
fetch_wf ezfio,
fetch_wf ezfio'
in
let o =
overlap wf wf'
in
print_float (abs_float o)