mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-21 20:52:18 +02:00
41 lines
1.2 KiB
OCaml
41 lines
1.2 KiB
OCaml
open Core.Std;;
|
|
open Qptypes;;
|
|
|
|
let test_prim () =
|
|
let p =
|
|
{ Primitive.sym = Symmetry.P ;
|
|
Primitive.expo = AO_expo.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 (Nucl_number.of_int 1) in
|
|
List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Nucl_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 (Nucl_number.of_int 1) Element.C in
|
|
List.iter basis ~f:(fun (x,n)-> Printf.printf "%d:%s\n" (Nucl_number.to_int n) (Gto.to_string x))
|
|
;;
|
|
|
|
let test_module () =
|
|
test_gto()
|
|
;;
|
|
|
|
test_module ();;
|