mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
67 lines
1.3 KiB
OCaml
67 lines
1.3 KiB
OCaml
open Input_determinants_by_hand
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open Qptypes
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let () =
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let ezfio, ezfio' =
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try
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Sys.argv.(1), Sys.argv.(2)
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with Invalid_argument _ ->
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raise (Invalid_argument (Printf.sprintf
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"Syntax : %s EZFIO1 EZFIO2" Sys.argv.(0)))
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in
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let fetch_wf filename =
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Ezfio.set_file filename;
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let mo_tot_num =
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Ezfio.get_mo_basis_mo_tot_num ()
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|> MO_number.of_int
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in
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let d =
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Determinants_by_hand.read ()
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in
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let n_det =
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Det_number.to_int d.Determinants_by_hand.n_det
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in
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let keys =
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Array.map (Determinant.to_string ~mo_tot_num)
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d.Determinants_by_hand.psi_det
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and values =
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Array.map Det_coef.to_float
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d.Determinants_by_hand.psi_coef
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in
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let hash =
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Hashtbl.create n_det
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in
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for i=0 to n_det-1
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do
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Hashtbl.add hash keys.(i) values.(i);
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done;
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hash
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in
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let overlap wf wf' =
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let result, norm, norm' =
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Hashtbl.fold (fun k c (accu,norm,norm') ->
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let c' =
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try Hashtbl.find wf' k
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with Not_found -> 0.
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in
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(accu +. c *. c' ,
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norm +. c *. c ,
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norm'+. c'*. c' )
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) wf (0.,0.,0.)
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in
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result /. (norm *. norm')
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in
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let wf, wf' =
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fetch_wf ezfio,
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fetch_wf ezfio'
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in
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let o =
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overlap wf wf'
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in
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print_float (abs_float o)
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