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quantum_package/ocaml/test_gto.ml

41 lines
1.2 KiB
OCaml

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 () =
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 = Basis.read in_channel (Atom_number.of_int 1) in
List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Atom_number.to_int n) (Gto.to_string x))
;;
let test_gto () =
let in_channel = open_in "/home/scemama/quantum_package/data/basis/cc-pvdz" in
let basis = Basis.read_element in_channel (Atom_number.of_int 1) Element.C in
List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Atom_number.to_int n) (Gto.to_string x))
;;
let test_module () =
test_gto()
;;
test_module ();;