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53 lines
2.2 KiB
OCaml
53 lines
2.2 KiB
OCaml
open Common
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open Particles
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open Gaussian
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open Alcotest
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let wd = Common.Qcaml.root ^ Filename.dir_sep ^ "test"
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let test_read () =
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let oxygen = Element.of_string "O" in
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let basis = General_basis.read (wd ^ Filename.dir_sep ^ "cc-pvdz") in
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let contractions = List.assoc oxygen basis in
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let n_prim = [| ('S',8) ; ('S',8) ; ('S',1) ; ('P',3) ; ('P',1) ; ('D',1) |] in
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check int "number of contractions" (Array.length n_prim) (Array.length contractions);
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Array.iteri (fun i (l,n) ->
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let l', primitives = contractions.(i) in
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check char "Angular momentum" l (Angular_momentum.to_char l');
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check int "Number of primitives" n (Array.length primitives)) n_prim;
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()
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let test_read_many () =
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let helium = Element.of_string "He" in
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let basis = General_basis.read (wd ^ Filename.dir_sep ^ "cc-pvdz") in
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let basis_f12 = General_basis.read_many (List.map (fun x -> wd ^ Filename.dir_sep ^x)
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["cc-pvdz"; "cc-pvdz-f12-ri"]) in
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let contractions = List.assoc helium basis in
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let contractions_f12 = List.assoc helium basis_f12 in
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let n_prim = [| ('S',3) ; ('S',1) ; ('P',1) |] in
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let n_prim_f12 =
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[| ('S',3) ; ('S',1) ; ('P',1) ; ('S',1) ; ('S',1) ; ('S',1) ; ('P',1) ; ('P',1) |]
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in
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check int "number of contractions" (Array.length n_prim) (Array.length contractions);
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check int "number of f12 contractions" (Array.length n_prim_f12) (Array.length contractions_f12);
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Printf.printf "%s\n\n" (General_basis.to_string ("He", contractions));
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Printf.printf "%s\n" (General_basis.to_string ("He", contractions_f12));
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Array.iteri (fun i (l,n) ->
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let l', primitives = contractions.(i) in
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let _ , primitives_f12 = contractions_f12.(i) in
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check char "Angular momentum" l (Angular_momentum.to_char l');
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check int "Number of primitives" n (Array.length primitives);
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check bool "Same primitives as f12" true (primitives = primitives_f12)
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) n_prim;
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Array.iteri (fun i (l,n) ->
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let l', primitives = contractions_f12.(i) in
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check char "Angular momentum f12" l (Angular_momentum.to_char l');
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check int "Number of primitives f12" n (Array.length primitives)
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) n_prim_f12;
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()
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let tests = [
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"read", `Quick, test_read;
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"read_many", `Quick, test_read_many;
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]
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