mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-18 20:12:26 +01:00
35 lines
1.4 KiB
OCaml
35 lines
1.4 KiB
OCaml
|
open Qcaml_common
|
||
|
|
open Qcaml_particles
|
||
|
|
open Alcotest
|
||
|
|
|
||
|
|
|
||
|
|
let test_all () =
|
||
|
|
let nuclei =
|
||
|
|
"3
|
||
|
|
Water
|
||
|
|
O 0. 0. 0.
|
||
|
|
H -0.756950272703377558 0. -0.585882234512562827
|
||
|
|
H 0.756950272703377558 0. -0.585882234512562827
|
||
|
|
"
|
||
|
|
|> Nuclei.of_xyz_string
|
||
|
|
in
|
||
|
|
let e = Electrons.of_atoms nuclei in
|
||
|
|
check int "of_atoms alfa" 5 (Electrons.n_alfa e);
|
||
|
|
check int "of_atoms beta" 5 (Electrons.n_beta e);
|
||
|
|
check int "charge " (-10) (Charge.to_int @@ Electrons.charge e);
|
||
|
|
check int "n_elec" 10 (Electrons.n_elec e);
|
||
|
|
check int "multiplicity" 1 (Electrons.multiplicity e);
|
||
|
|
check int "of_atoms alfa m3" 6 (Electrons.(of_atoms ~multiplicity:3 nuclei |> n_alfa));
|
||
|
|
check int "of_atoms beta m3" 4 (Electrons.(of_atoms ~multiplicity:3 nuclei |> n_beta));
|
||
|
|
check int "of_atoms n_elec m3" 10 (Electrons.(of_atoms ~multiplicity:3 nuclei |> n_elec));
|
||
|
|
check int "of_atoms alfa m2 c1" 5 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> n_alfa));
|
||
|
|
check int "of_atoms beta m2 c1" 4 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> n_beta));
|
||
|
|
check int "of_atoms beta m2 c1" 9 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> n_elec));
|
||
|
|
check int "of_atoms mult m2 c1" 2 (Electrons.(of_atoms ~multiplicity:2 ~charge:1 nuclei |> multiplicity));
|
||
|
|
check bool "make" true (Electrons.make 6 4 = Electrons.(of_atoms ~multiplicity:3 nuclei));
|
||
|
|
()
|
||
|
|
|
||
|
|
let tests = [
|
||
|
|
"all", `Quick, test_all
|
||
|
|
]
|