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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 Qptypes
let () =
let ezfio, ezfio' =
try
@ -40,26 +46,16 @@ let () =
in
let overlap wf wf' =
let norm =
Hashtbl.fold (fun k c norm ->
norm +. c *. c ) wf 0.
and norm' =
Hashtbl.fold (fun k c norm ->
norm +. c *. c ) wf' 0.
let result, norm, norm' =
Hashtbl.fold (fun k c (accu,norm,norm') ->
let (c',c) =
try (Hashtbl.find wf' k, c)
with Not_found -> (0.,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
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
(accu +. c *. c' ,
norm +. c *. c ,
norm'+. c'*. c' )
) wf (0.,0.,0.)
in
result /. (sqrt (norm *. norm'))
in