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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-11 02:11:30 +02:00
qp2/ocaml/tests/test_gto.ml
2019-01-25 11:39:31 +01:00

49 lines
1.4 KiB
OCaml

open Core
open Qptypes
let test_prim () =
let p =
{ GaussianPrimitive.sym = Symmetry.P ;
GaussianPrimitive.expo = AO_expo.of_float 0.15} in
GaussianPrimitive.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_endline (Gto.to_string gto);
In_channel.seek in_channel 0L;
ignore (input_line in_channel);
let gto2 = Gto.read_one in_channel in
print_endline (Gto.to_string gto2);
let gto3 = Gto.read_one in_channel in
print_endline (Gto.to_string gto3);
if (gto2 = gto) then
print_endline "gto2 = gto";
if (gto3 = gto) then
print_endline "gto3 = gto";
if (gto3 = gto3) then
print_endline "gto3 = gto3";
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_1()
test_module ()