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

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Anthony Scemama 2017-09-14 19:53:57 +02:00
commit c8f676166b
1 changed files with 16 additions and 20 deletions
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34
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
@ -40,26 +46,16 @@ 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 in
let get_result wf wf' = (accu +. c *. c' ,
Hashtbl.fold (fun k c accu -> norm +. c *. c ,
let c' = norm'+. c'*. c' )
try Hashtbl.find wf' k ) wf (0.,0.,0.)
with Not_found -> 0.
in
accu +. c *. c' ) wf 0.
in
let result =
if Hashtbl.length wf < Hashtbl.length wf' then
get_result wf wf'
else
get_result wf' wf
in in
result /. (sqrt (norm *. norm')) result /. (sqrt (norm *. norm'))
in in