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Simplified tests

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This commit is contained in:
Anthony Scemama 2014-10-29 22:16:40 +01:00
parent beb5e55481
commit c65f93c67c
1 changed files with 9 additions and 28 deletions
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37
ocaml/test_input.ml
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@ -35,7 +35,6 @@ let test_dets () =
Ezfio.set_file "F2.ezfio" ; Ezfio.set_file "F2.ezfio" ;
let b = Input.Determinants.read () let b = Input.Determinants.read ()
in in
(*print_endline (Input.Determinants.debug b);*)
print_endline (Input.Determinants.to_string b); print_endline (Input.Determinants.to_string b);
;; ;;
@ -71,37 +70,19 @@ let test_mo () =
Ezfio.set_file "F2.ezfio" ; Ezfio.set_file "F2.ezfio" ;
let b = Input.Mo_basis.read () let b = Input.Mo_basis.read ()
in in
print_endline (Input.Mo_basis.debug b); print_endline (Input.Mo_basis.to_string b);
;; ;;
let test_nucl () = let test_nucl () =
Ezfio.set_file "F2.ezfio" ; Ezfio.set_file "F2.ezfio" ;
let b = Input.Nuclei.read () let b = Input.Nuclei.read () in
in let rst = Input.Nuclei.to_rst b in
print_endline (Input.Nuclei.to_string b); let new_b = Input.Nuclei.of_rst rst in
;;
let test_nucl_read () =
let rst_input = Rst_string.of_string "
Molecule
========
Nuclear coordinates in xyz format (Angstroms) ::
2
F 9 0.00000000 0.00000000 -0.70000000
F 9 0.00000000 0.00000000 0.70000000
Electrons
=========
" in
let b = Input.Nuclei.of_rst rst_input
in
print_endline (Input.Nuclei.to_string b); print_endline (Input.Nuclei.to_string b);
if (b = new_b) then
print_endline "OK"
else
print_endline "Failed in rst"
;; ;;
(* (*
@ -115,5 +96,5 @@ test_hf ();;
test_mo ();; test_mo ();;
test_nucl (); test_nucl ();
*) *)
test_nucl_read();; test_nucl();;