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quantum_package/ocaml/test_gto.ml

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OCaml
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open Core.Std;;
open Qptypes;;
let test_prim () =
let p =
{ Primitive.sym = Symmetry.P ;
Primitive.expo = Positive_float.of_float 0.15} in
Primitive.to_string p
|> print_string
;;
let test_gto_1 () =
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let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pVDZ" in
ignore (input_line in_channel);
let gto = Gto.read_one in_channel in
print_string (Gto.to_string gto);
let gto = Gto.read_one in_channel in
print_string (Gto.to_string gto);
let gto = Gto.read_one in_channel in
print_string (Gto.to_string gto);
;;
let test_gto_2 () =
let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pVDZ" in
ignore (input_line in_channel);
let basis = Gto.read_basis in_channel in
List.iter basis ~f:(fun x-> Printf.printf "%s\n" (Gto.to_string x))
;;
let test_gto () =
let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pVDZ" in
let basis = Gto.read_basis_of_element in_channel Element.C in
List.iter basis ~f:(fun x-> Printf.printf "%s\n" (Gto.to_string x))
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;;
let test_module () =
test_gto()
;;
test_module ();;