mirror of https://gitlab.com/scemama/QCaml.git
76 lines
1.8 KiB
OCaml
76 lines
1.8 KiB
OCaml
(* Tests *)
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(* [[file:~/QCaml/mo/localization.org::*Tests][Tests:1]] *)
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let test_localization =
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let nuclei =
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Particles.Nuclei.of_xyz_string
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" 10
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Hydrogen chain, d=1.8 Angstrom
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H -4.286335 0.000000 0.000000
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H -3.333816 0.000000 0.000000
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H -2.381297 0.000000 0.000000
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H -1.428778 0.000000 0.000000
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H -0.476259 0.000000 0.000000
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H 0.476259 0.000000 0.000000
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H 1.428778 0.000000 0.000000
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H 2.381297 0.000000 0.000000
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H 3.333816 0.000000 0.000000
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H 4.286335 0.000000 0.000000
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" in
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let basis_file = "/home/scemama/qp2/data/basis/sto-6g" in
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let ao_basis =
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Ao.Basis.of_nuclei_and_basis_filename ~nuclei basis_file
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in
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let charge = 0 in
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let multiplicity = 1 in
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let simulation =
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Simulation.make ~charge ~multiplicity ~nuclei ao_basis
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in
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let hf =
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Mo.Hartree_fock.make ~guess:`Hcore simulation
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in
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let mo_basis =
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Mo.Basis.of_hartree_fock hf
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in
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let localized_mo_basis =
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Mo.Localization.make
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~kind:Mo.Localization.Boys
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mo_basis
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[4;5;6;7;8]
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|> Mo.Localization.to_basis
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in
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Format.printf "%a" (Mo.Basis.pp ~start:1 ~finish:10) localized_mo_basis
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(*
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open Common
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open Alcotest
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let wd = Qcaml.root ^ Filename.dir_sep ^ "test" in
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let test_xyz molecule length repulsion charge core =
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let xyz = Nuclei.of_xyz_file (wd^Filename.dir_sep^molecule^".xyz") in
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check int "length" length (Array.length xyz);
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check (float 1.e-4) "repulsion" repulsion (Nuclei.repulsion xyz);
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check int "charge" charge (Charge.to_int @@ Nuclei.charge xyz);
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check int "small_core" core (Nuclei.small_core xyz);
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()
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let tests = [
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"caffeine", `Quick, (fun () -> test_xyz "caffeine" 24 917.0684 102 28);
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"water", `Quick, (fun () -> test_xyz "water" 3 9.19497 10 2);
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]
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*)
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(* Tests:1 ends here *)
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