10
1
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-11-09 07:33:40 +01:00
QCaml/gaussian_integrals/test/general_basis.ml

53 lines
2.2 KiB
OCaml

open Common
open Particles
open Gaussian_basis
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;
]