LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-21 20:52:18 +02:00
Code Issues Releases Wiki Activity

Input.Bielec_integrals reads rst

Browse Source
This commit is contained in:
Anthony Scemama 2014-10-31 19:23:44 +01:00
parent 6716a996cd
commit c84c7c3054
2 changed files with 24 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
ocaml/Input_bi_integrals.ml
View File

@ -16,6 +16,7 @@ module Bielec_integrals : sig
val read : unit -> t
val to_string : t -> string
val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t
end = struct
type t =
{ read_ao_integrals : bool;
@ -165,6 +166,21 @@ Direct calculation of integrals ::
|> Rst_string.of_string
;;
let of_rst s =
let s = Rst_string.to_string s
|> String.split ~on:'\n'
|> List.filter ~f:(fun line ->
String.contains line '=')
|> List.map ~f:(fun line ->
"("^(
String.tr line ~target:'=' ~replacement:' '
)^")" )
|> String.concat
in
Sexp.of_string ("("^s^")")
|> t_of_sexp
;;
end

10
ocaml/test_input.ml
View File

@ -15,6 +15,12 @@ let test_bielec_intergals () =
let output = Input.Bielec_integrals.to_string b
in
print_endline output;
let rst = Input.Bielec_integrals.to_rst b in
let b2 = Input.Bielec_integrals.of_rst rst in
if (b = b2) then
print_endline "OK"
else
print_endline "rst failed";
;;
let test_bitmasks () =
@ -87,7 +93,6 @@ let test_nucl () =
(*
test_ao ();;
test_bielec_intergals ();;
test_bitmasks ();
test_cis ();
test_cisd_sc2 ();
@ -95,6 +100,7 @@ test_dets ();
test_hf ();;
test_mo ();;
test_nucl ();
test_bielec_intergals ();;
*)
test_nucl();;
test_bielec_intergals ();;