mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 06:33:39 +01:00
53 lines
2.2 KiB
OCaml
53 lines
2.2 KiB
OCaml
open Common
|
|
open Particles
|
|
open Gaussian
|
|
open Alcotest
|
|
|
|
let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
|
|
|
|
let test_read () =
|
|
let oxygen = Element.of_string "O" in
|
|
let basis = General_basis.read (wd ^ Filename.dir_sep ^ "cc-pvdz") in
|
|
let contractions = List.assoc oxygen basis in
|
|
let n_prim = [| ('S',9) ; ('S',9) ; ('S',1) ; ('P',4) ; ('P',1) ; ('D',1) |] in
|
|
check int "number of contractions" (Array.length n_prim) (Array.length contractions);
|
|
Array.iteri (fun i (l,n) ->
|
|
let l', primitives = contractions.(i) in
|
|
check char "Angular momentum" l (Angular_momentum.to_char l');
|
|
check int "Number of primitives" n (Array.length primitives)) n_prim;
|
|
()
|
|
|
|
let test_read_many () =
|
|
let helium = Element.of_string "He" in
|
|
let basis = General_basis.read (wd ^ Filename.dir_sep ^ "cc-pvdz") in
|
|
let basis_f12 = General_basis.read_many (List.map (fun x -> wd ^ Filename.dir_sep ^x)
|
|
["cc-pvdz"; "cc-pvdz-f12-ri"]) in
|
|
let contractions = List.assoc helium basis in
|
|
let contractions_f12 = List.assoc helium basis_f12 in
|
|
let n_prim = [| ('S',4) ; ('S',1) ; ('P',1) |] in
|
|
let n_prim_f12 =
|
|
[| ('S',4) ; ('S',1) ; ('P',1) ; ('S',1) ; ('S',1) ; ('S',1) ; ('P',1) ; ('P',1) |]
|
|
in
|
|
check int "number of contractions" (Array.length n_prim) (Array.length contractions);
|
|
check int "number of f12 contractions" (Array.length n_prim_f12) (Array.length contractions_f12);
|
|
Printf.printf "%s\n\n" (General_basis.to_string ("He", contractions));
|
|
Printf.printf "%s\n" (General_basis.to_string ("He", contractions_f12));
|
|
Array.iteri (fun i (l,n) ->
|
|
let l', primitives = contractions.(i) in
|
|
let _ , primitives_f12 = contractions_f12.(i) in
|
|
check char "Angular momentum" l (Angular_momentum.to_char l');
|
|
check int "Number of primitives" n (Array.length primitives);
|
|
check bool "Same primitives as f12" true (primitives = primitives_f12)
|
|
) n_prim;
|
|
Array.iteri (fun i (l,n) ->
|
|
let l', primitives = contractions_f12.(i) in
|
|
check char "Angular momentum f12" l (Angular_momentum.to_char l');
|
|
check int "Number of primitives f12" n (Array.length primitives)
|
|
) n_prim_f12;
|
|
()
|
|
|
|
let tests = [
|
|
"read", `Quick, test_read;
|
|
"read_many", `Quick, test_read_many;
|
|
]
|