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Overlap of multiple states

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This commit is contained in:
Anthony Scemama 2017-11-30 18:01:27 +01:00
parent 2e5752f8f5
commit f448c37461
1 changed files with 31 additions and 11 deletions
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42
ocaml/qp_overlap_of_wf.ml
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@ -16,7 +16,8 @@ let () =
"Syntax : %s EZFIO1 EZFIO2" Sys.argv.(0))) "Syntax : %s EZFIO1 EZFIO2" Sys.argv.(0)))
in in
let fetch_wf filename = let fetch_wf ~state filename =
(* State 0 is the ground state *)
Ezfio.set_file filename; Ezfio.set_file filename;
let mo_tot_num = let mo_tot_num =
Ezfio.get_mo_basis_mo_tot_num () Ezfio.get_mo_basis_mo_tot_num ()
@ -28,6 +29,9 @@ let () =
let n_det = let n_det =
Det_number.to_int d.Determinants_by_hand.n_det Det_number.to_int d.Determinants_by_hand.n_det
in in
let state_shift =
state*n_det
in
let keys = let keys =
Array.map (Determinant.to_string ~mo_tot_num) Array.map (Determinant.to_string ~mo_tot_num)
d.Determinants_by_hand.psi_det d.Determinants_by_hand.psi_det
@ -40,7 +44,7 @@ let () =
in in
for i=0 to n_det-1 for i=0 to n_det-1
do do
Hashtbl.add hash keys.(i) values.(i); Hashtbl.add hash keys.(i) values.(state_shift+i);
done; done;
hash hash
in in
@ -60,14 +64,30 @@ let () =
result /. (sqrt (norm *. norm')) result /. (sqrt (norm *. norm'))
in in
let wf, wf' = let n_st1 =
fetch_wf ezfio, Ezfio.set_file ezfio;
fetch_wf ezfio' Ezfio.get_determinants_n_states ()
and n_st2 =
Ezfio.set_file ezfio';
Ezfio.get_determinants_n_states ()
in in
Array.init n_st2 (fun i -> i)
|> Array.iter (fun state_j ->
Printf.printf "%d " (state_j+1);
let wf' =
fetch_wf ~state:state_j ezfio'
in
Array.init n_st1 (fun i -> i)
|> Array.iter (fun state_i ->
let wf =
fetch_wf ~state:state_i ezfio
in
let o =
overlap wf wf'
in
Printf.printf "%f %!" (abs_float o)
);
Printf.printf "\n%!"
)
let o =
overlap wf wf'
in
print_float (abs_float o) ;
print_newline ()