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Fixed overlap in Ocaml

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This commit is contained in:
Anthony Scemama 2017-09-14 19:35:38 +02:00
parent 7f0f90b442
commit 873112cb84
1 changed files with 16 additions and 20 deletions
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36
ocaml/qp_overlap_of_wf.ml
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@ -1,6 +1,12 @@
(**
* Computes the overlap <Psi_0 | Psi_1> where both Psi_0 and Psi_1 are truncated in the set
* of common determinants and normalized
*)
open Input_determinants_by_hand open Input_determinants_by_hand
open Qptypes open Qptypes
let () = let () =
let ezfio, ezfio' = let ezfio, ezfio' =
try try
@ -40,27 +46,17 @@ let () =
in in
let overlap wf wf' = let overlap wf wf' =
let norm = let result, norm, norm' =
Hashtbl.fold (fun k c norm -> Hashtbl.fold (fun k c (accu,norm,norm') ->
norm +. c *. c ) wf 0. let (c',c) =
and norm' = try (Hashtbl.find wf' k, c)
Hashtbl.fold (fun k c norm -> with Not_found -> (0.,0.)
norm +. c *. c ) wf' 0.
in
let get_result wf wf' =
Hashtbl.fold (fun k c accu ->
let c' =
try Hashtbl.find wf' k
with Not_found -> 0.
in in
accu +. c *. c' ) wf 0. (accu +. c *. c' ,
norm +. c *. c ,
norm'+. c'*. c' )
) wf (0.,0.,0.)
in in
let result =
if Hashtbl.length wf < Hashtbl.length wf' then
get_result wf wf'
else
get_result wf' wf
in
result /. (sqrt (norm *. norm')) result /. (sqrt (norm *. norm'))
in in
@ -72,6 +68,6 @@ let () =
let o = let o =
overlap wf wf' overlap wf wf'
in in
print_float (abs_float o); print_float (abs_float o) ;
print_newline () print_newline ()