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Added AO basis tests
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parent
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commit
2881d69bb6
@ -1,21 +1,23 @@
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module GB = Qcaml_gaussian_basis
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module GI = Qcaml_gaussian_integrals
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Qcaml_gaussian_integrals
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open Qcaml_operators
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type t =
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{
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basis : GB.Basis.t ;
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overlap : GI.Overlap.t lazy_t;
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multipole : GI.Multipole.t lazy_t;
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ortho : GI.Orthonormalization.t lazy_t;
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eN_ints : GI.Electron_nucleus.t lazy_t;
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kin_ints : GI.Kinetic.t lazy_t;
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ee_ints : GI.Eri.t lazy_t;
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ee_lr_ints : GI.Eri_long_range.t lazy_t;
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f12_ints : GI.F12.t lazy_t;
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f12_over_r12_ints : GI.Screened_eri.t lazy_t;
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basis : Basis.t ;
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overlap : Overlap.t lazy_t;
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multipole : Multipole.t lazy_t;
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ortho : Orthonormalization.t lazy_t;
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eN_ints : Electron_nucleus.t lazy_t;
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kin_ints : Kinetic.t lazy_t;
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ee_ints : Eri.t lazy_t;
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ee_lr_ints : Eri_long_range.t lazy_t;
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f12_ints : F12.t lazy_t;
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f12_over_r12_ints : Screened_eri.t lazy_t;
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cartesian : bool ;
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}
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(*
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let basis t = t.basis
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let overlap t = Lazy.force t.overlap
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let multipole t = Lazy.force t.multipole
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@ -28,162 +30,71 @@ let f12_ints t = Lazy.force t.f12_ints
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let f12_over_r12_ints t = Lazy.force t.f12_over_r12_ints
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let cartesian t = t.cartesian
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module Cs = ContractedShell
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module Cs = Contracted_shell
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let values t point =
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let result = Vec.create (Basis.size t.basis) in
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let result = Vector.create (Basis.size t.basis) in
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let resultx = Vector.to_bigarray_inplace result in
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Array.iter (fun shell ->
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Cs.values shell point
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|> Array.iteri
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(fun i_c value ->
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let i = Cs.index shell + i_c + 1 in
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result.{i} <- value)
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resultx.{i} <- value)
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) (Basis.contracted_shells t.basis);
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result
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let make ~cartesian ~basis ?f12 nuclei =
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let make ~basis ?(operators=[]) ?(cartesian=false) nuclei =
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let overlap =
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lazy (
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let overlap = lazy (
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Overlap.of_basis basis
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) in
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let ortho =
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lazy (
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Orthonormalization.make ~cartesian ~basis (Lazy.force overlap)
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let ortho = lazy (
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Lazy.force overlap
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|> Orthonormalization.make ~cartesian ~basis
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) in
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let eN_ints =
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lazy (
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let eN_ints = lazy (
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Electron_nucleus.of_basis_nuclei ~basis nuclei
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) in
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let kin_ints =
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lazy (
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let kin_ints = lazy (
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Kinetic.of_basis basis
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) in
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let ee_ints =
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lazy (
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ERI.of_basis basis
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let ee_ints = lazy (
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Eri.of_basis basis
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) in
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let ee_lr_ints =
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lazy (
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ERI_lr.of_basis basis
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let rec get_f12 = function
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| (Operator.F12 _ as f) :: _ -> f
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| [] -> failwith "Missing F12 operator"
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| _ :: rest -> get_f12 rest
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in
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let rec get_rs = function
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| (Operator.Range_sep _ as r) :: _ -> r
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| [] -> failwith "Missing range-separation operator"
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| _ :: rest -> get_rs rest
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in
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let ee_lr_ints = lazy (
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Eri_long_range.of_basis basis~operator:(get_rs operators)
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) in
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let f12_ints =
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lazy (
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F12.of_basis basis
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let f12_ints = lazy (
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F12.of_basis basis ~operator:(get_f12 operators)
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) in
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let f12_over_r12_ints =
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lazy (
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ScreenedERI.of_basis basis
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let f12_over_r12_ints = lazy (
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Screened_eri.of_basis basis ~operator:(get_f12 operators)
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) in
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let multipole =
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lazy (
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let multipole = lazy (
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Multipole.of_basis basis
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) in
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{ basis ; overlap ; multipole ; ortho ; eN_ints ; kin_ints ; ee_ints ;
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ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian ;
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}
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let test_case name t =
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let check_matrix title a r =
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let a = Mat.to_array a in
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Mat.to_array r
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|> Array.iteri (fun i x ->
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let message =
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Printf.sprintf "%s line %d" title i
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in
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Alcotest.(check (array (float 1.e-10))) message a.(i) x
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)
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in
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let check_eri a r =
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let f { ERI.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } =
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(i_r1, (j_r2, (k_r1, (l_r2, value))))
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in
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let a = ERI.to_list a |> List.rev_map f |> List.rev in
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let r = ERI.to_list r |> List.rev_map f |> List.rev in
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Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI" a r
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in
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let check_eri_lr a r =
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let f { ERI_lr.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } =
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(i_r1, (j_r2, (k_r1, (l_r2, value))))
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in
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let a = ERI_lr.to_list a |> List.rev_map f |> List.rev in
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let r = ERI_lr.to_list r |> List.rev_map f |> List.rev in
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Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI_lr" a r
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in
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let test_overlap () =
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let reference =
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sym_matrix_of_file ("test_files/"^name^"_overlap.ref")
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in
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let overlap =
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Lazy.force t.overlap |> Overlap.matrix
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in
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check_matrix "Overlap" overlap reference
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in
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let test_eN_ints () =
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let reference =
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sym_matrix_of_file ("test_files/"^name^"_nuc.ref")
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in
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let eN_ints =
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Lazy.force t.eN_ints |> NucInt.matrix
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in
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check_matrix "eN_ints" eN_ints reference
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in
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let test_kin_ints () =
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let reference =
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sym_matrix_of_file ("test_files/"^name^"_kin.ref")
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in
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let kin_ints =
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Lazy.force t.kin_ints |> KinInt.matrix
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in
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check_matrix "kin_ints" kin_ints reference
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in
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let test_ee_ints () =
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let reference =
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ERI.of_file ("test_files/"^name^"_eri.ref") ~sparsity:`Dense ~size:(Basis.size t.basis)
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in
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let ee_ints =
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Lazy.force t.ee_ints
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in
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check_eri ee_ints reference
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;
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in
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let test_ee_lr_ints () =
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let reference =
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ERI_lr.of_file ("test_files/"^name^"_eri_lr.ref") ~sparsity:`Dense
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~size:(Basis.size t.basis)
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in
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let ee_lr_ints =
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Lazy.force t.ee_lr_ints
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in
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check_eri_lr ee_lr_ints reference
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in
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[
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"Overlap", `Quick, test_overlap;
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"eN_ints", `Quick, test_eN_ints;
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"kin_ints", `Quick, test_kin_ints;
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"ee_ints", `Quick, test_ee_ints;
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"ee_lr_ints", `Quick, test_ee_lr_ints;
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]
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*)
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ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian }
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@ -1,24 +1,27 @@
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(** Data structure for Atomic Orbitals. *)
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module GB = Qcaml_gaussian_basis
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module GI = Qcaml_gaussian_integrals
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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open Qcaml_gaussian_integrals
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open Qcaml_operators
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type t =
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{
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basis : GB.Basis.t ;
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overlap : GI.Overlap.t lazy_t;
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multipole : GI.Multipole.t lazy_t;
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ortho : GI.Orthonormalization.t lazy_t;
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eN_ints : GI.Electron_nucleus.t lazy_t;
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kin_ints : GI.Kinetic.t lazy_t;
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ee_ints : GI.Eri.t lazy_t;
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ee_lr_ints : GI.Eri_long_range.t lazy_t;
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f12_ints : GI.F12.t lazy_t;
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f12_over_r12_ints : GI.Screened_eri.t lazy_t;
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basis : Basis.t ;
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overlap : Overlap.t lazy_t;
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multipole : Multipole.t lazy_t;
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ortho : Orthonormalization.t lazy_t;
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eN_ints : Electron_nucleus.t lazy_t;
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kin_ints : Kinetic.t lazy_t;
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ee_ints : Eri.t lazy_t;
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ee_lr_ints : Eri_long_range.t lazy_t;
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f12_ints : F12.t lazy_t;
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f12_over_r12_ints : Screened_eri.t lazy_t;
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cartesian : bool ;
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}
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(*
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(** {1 Accessors} *)
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val basis : t -> Basis.t
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@ -33,37 +36,35 @@ val multipole : t -> Multipole.t
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val ortho : t -> Orthonormalization.t
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(** Orthonormalization matrix of the overlap *)
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val eN_ints : t -> NucInt.t
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val eN_ints : t -> Electron_nucleus.t
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(** Electron-nucleus potential integrals *)
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val ee_ints : t -> ERI.t
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val ee_ints : t -> Eri.t
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(** Electron-electron potential integrals *)
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val ee_lr_ints : t -> ERI_lr.t
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val ee_lr_ints : t -> Eri_long_range.t
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(** Electron-electron long-range potential integrals *)
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val f12_ints : t -> F12.t
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(** Electron-electron potential integrals *)
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val kin_ints : t -> KinInt.t
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val f12_over_r12_ints : t -> Screened_eri.t
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(** Electron-electron potential integrals *)
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val kin_ints : t -> Kinetic.t
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(** Kinetic energy integrals *)
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val cartesian : t -> bool
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(** If true, use cartesian Gaussians (6d, 10f, ...) *)
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val values : t -> Coordinate.t -> Vec.t
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val values : t -> Coordinate.t -> Basis.t Vector.t
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(** Values of the AOs evaluated at a given point *)
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(** {1 Creators} *)
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val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.t -> Nuclei.t -> t
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val make : basis:Basis.t -> ?operators:Operator.t list -> ?cartesian:bool
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-> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a {Basis.t} and the
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molecular geometry {Nuclei.t} *)
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(** {2 Tests} *)
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val test_case : string -> t -> unit Alcotest.test_case list
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*)
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@ -5,6 +5,7 @@
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(public_name qcaml.ao_basis)
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(libraries
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qcaml.common
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qcaml.particles
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qcaml.gaussian_basis
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qcaml.gaussian_integrals
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qcaml.operators
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@ -1,8 +1,8 @@
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24
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Caffeine test file
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H -3.3804130 -1.1272367 0.5733036
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N 0.9668296 -1.0737425 -0.8198227
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C 0.0567293 0.8527195 0.3923156
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Caffeine
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1 -3.3804130 -1.1272367 0.5733036
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7 0.9668296 -1.0737425 -0.8198227
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6 0.0567293 0.8527195 0.3923156
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N -1.3751742 -1.0212243 -0.0570552
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C -1.2615018 0.2590713 0.5234135
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C -0.3068337 -1.6836331 -0.7169344
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@ -24,6 +24,3 @@ N 2.2861252 0.9968439 -0.2440298
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H -0.1687028 4.0436553 0.9301094
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H 0.3535322 3.2979060 2.5177747
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H -1.2074498 2.7537592 1.7203047
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6602
test/cc-pvdz
6602
test/cc-pvdz
File diff suppressed because it is too large
Load Diff
@ -6,6 +6,8 @@
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test_linear_algebra
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test_particles
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test_gaussian_basis
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test_gaussian_integrals
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test_ao_basis
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))
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(alias
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@ -9,6 +9,7 @@ let test_suites: unit Alcotest.test list = [
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"Particles.Nuclei", Test_particles.Nuclei.tests;
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"Particles.Electrons", Test_particles.Electrons.tests;
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"Gaussian_basis.General_basis", Test_gaussian_basis.General_basis.tests;
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"Ao_basis.Ao_basis_gaussian", Test_ao_basis.Ao_basis_gaussian.tests;
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]
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let () = Alcotest.run "QCaml" test_suites
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@ -3,5 +3,3 @@ Water
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O 0. 0. 0.
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H -0.756950272703377558 0. -0.585882234512562827
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H 0.756950272703377558 0. -0.585882234512562827
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