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https://gitlab.com/scemama/QCaml.git
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Preparing tests for Erf integrals
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parent
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commit
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@ -9,9 +9,10 @@ type t =
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eN_ints : NucInt.t lazy_t;
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kin_ints : KinInt.t lazy_t;
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ee_ints : ERI.t lazy_t;
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ee_lr_ints : ERI_lr.t lazy_t;
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f12_ints : F12.t lazy_t;
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f12_over_r12_ints : ScreenedERI.t lazy_t;
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cartesian : bool;
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cartesian : bool ;
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}
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let basis t = t.basis
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@ -20,6 +21,7 @@ let ortho t = Lazy.force t.ortho
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let eN_ints t = Lazy.force t.eN_ints
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let kin_ints t = Lazy.force t.kin_ints
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let ee_ints t = Lazy.force t.ee_ints
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let ee_lr_ints t = Lazy.force t.ee_lr_ints
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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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@ -48,6 +50,10 @@ let make ~cartesian ~basis ?f12 nuclei =
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ERI.of_basis basis
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) in
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let ee_lr_ints = lazy (
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ERI_lr.of_basis basis
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) in
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let f12_ints = lazy (
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F12.of_basis basis
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) in
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@ -56,13 +62,13 @@ let make ~cartesian ~basis ?f12 nuclei =
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ScreenedERI.of_basis basis
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) in
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{ basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ; f12_ints ; f12_over_r12_ints ;
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cartesian ;
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{ basis ; overlap ; 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 t =
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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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@ -86,7 +92,7 @@ let test_case t =
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let test_overlap () =
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let reference =
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sym_matrix_of_file "test_files/ao_overlap.ref"
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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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@ -96,7 +102,7 @@ let test_case t =
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let test_eN_ints () =
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let reference =
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sym_matrix_of_file "test_files/ao_nuc.ref"
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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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@ -106,7 +112,7 @@ let test_case t =
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let test_kin_ints () =
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let reference =
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sym_matrix_of_file "test_files/ao_kin.ref"
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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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@ -116,12 +122,24 @@ let test_case t =
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let test_ee_ints () =
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let reference =
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ERI.of_file "test_files/ao_eri.ref" ~sparsity:`Dense ~size:(Basis.size t.basis)
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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" 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.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_ints =
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Lazy.force t.ee_ints
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in
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check_eri "ee_lr_ints" ee_ints reference
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in
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[
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@ -129,6 +147,7 @@ let test_case t =
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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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@ -19,6 +19,9 @@ val eN_ints : t -> NucInt.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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(** 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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@ -38,4 +41,4 @@ val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.t -> Nuclei.t ->
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(** {2 Tests} *)
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val test_case : t -> unit Alcotest.test_case list
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val test_case : string -> t -> unit Alcotest.test_case list
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@ -15,10 +15,10 @@ module T = struct
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let zero_m z =
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let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in
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assert (expo_pq_inv <> 0.);
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let exp_pq = 1. /. expo_pq_inv in
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let expo_pq = 1. /. expo_pq_inv in
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let t =
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if z.norm_pq_sq > integrals_cutoff then
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z.norm_pq_sq *. exp_pq
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z.norm_pq_sq *. expo_pq
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else 0.
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in
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let maxm = z.maxm in
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@ -28,11 +28,11 @@ module T = struct
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begin
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result.(k) <- result.(k) *. accu;
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let new_accu = -. accu *. exp_pq in
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let new_accu = -. accu *. expo_pq in
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(aux [@tailcall]) new_accu (k+1) (l-1)
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end
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in
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let f = two_over_sq_pi *. (sqrt exp_pq) in
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let f = two_over_sq_pi *. (sqrt expo_pq) in
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aux f 0 maxm;
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result
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@ -9,13 +9,15 @@ type t =
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center_pa : Coordinate.t ;
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center_qc : Coordinate.t ;
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f12_factor : F12factor.t option;
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mu_erf : float option;
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zero_m_func : t -> float array ;
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}
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let zero ?f12_factor zero_m_func =
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let zero ?f12_factor ?mu_erf zero_m_func =
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{
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zero_m_func ;
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f12_factor ;
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mu_erf;
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maxm=0 ;
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expo_p_inv = 0.;
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expo_q_inv = 0.;
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@ -1,7 +1,7 @@
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# Generic installation
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```bash
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opam install lacaml mpi getopt alcotest zarith
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opam install ocamlbuild lacaml mpi getopt alcotest zarith
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```
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@ -9724,7 +9724,7 @@
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"metadata": {
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"celltoolbar": "Raw Cell Format",
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"kernelspec": {
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"display_name": "OCaml 4.07.1",
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"display_name": "OCaml default",
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"language": "OCaml",
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"name": "ocaml-jupyter"
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},
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@ -66,7 +66,6 @@ let test_case ao_basis =
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Lacaml.D.Mat.add
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(AOBasis.eN_ints ao_basis |> NucInt.matrix)
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(AOBasis.kin_ints ao_basis |> KinInt.matrix)
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|> Conventions.rephase
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|> Lacaml.D.Mat.to_array
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in
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Array.iteri (fun i x ->
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@ -5,6 +5,7 @@ type t = {
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basis : Basis.t;
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ao_basis : AOBasis.t;
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f12 : F12factor.t option;
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mu_erf : float option;
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nuclear_repulsion : float;
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}
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@ -14,12 +15,14 @@ let electrons t = t.electrons
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let basis t = t.basis
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let ao_basis t = t.ao_basis
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let nuclear_repulsion t = t.nuclear_repulsion
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let mu_erf t = t.mu_erf
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let f12 t = t.f12
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let make ?cartesian:(cartesian=false)
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?multiplicity:(multiplicity=1)
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?charge:(charge=0)
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?f12
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?mu_erf
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~nuclei
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basis
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=
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@ -45,18 +48,18 @@ let make ?cartesian:(cartesian=false)
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in
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{
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charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ;
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charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; mu_erf ;
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nuclear_repulsion ;
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}
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let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ~nuclei ?(aux_basis_filenames=[]) basis_filename =
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let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~nuclei ?(aux_basis_filenames=[]) basis_filename =
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let nuclei =
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Nuclei.of_filename nuclei
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in
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let basis =
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Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
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in
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lazy (make ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
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lazy (make ?mu_erf ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
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|> Parallel.broadcast
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@ -21,15 +21,18 @@ val nuclear_repulsion : t -> float
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val f12 : t -> F12factor.t option
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(** f12 correlation factor *)
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val mu_erf : t -> float option
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(** Range-separation parameter of the electron repulsion integrals potential *)
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(** {1 Creation} *)
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val make :
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?cartesian:bool ->
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?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
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nuclei:Nuclei.t -> Basis.t -> t
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?mu_erf:float -> nuclei:Nuclei.t -> Basis.t -> t
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val of_filenames :
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?cartesian:bool ->
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?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
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nuclei:string -> ?aux_basis_filenames:string list -> string -> t
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?mu_erf: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t
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@ -133,34 +133,37 @@ let fact = function
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| i -> fact_memo.(i)
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let binom_func n k =
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(*TODO : slow function *)
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assert (n >= k);
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let rec aux n k =
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if k = 0 || k = n then
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1
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else
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aux (n-1) (k-1) + aux (n-1) k
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in aux n k
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let binom =
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let memo =
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Array.init 64 (fun n -> Array.init 64 (fun k ->
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if n >= k then binom_func n k else 0) )
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let m =
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Array.make_matrix 64 64 0
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in
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fun n k ->
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if n < 64 then
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begin
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for n=0 to Array.length m - 1 do
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m.(n).(0) <- 1;
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m.(n).(n) <- 1;
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for k=1 to (n - 1) do
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m.(n).(k) <- m.(n-1).(k-1) + m.(n-1).(k)
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done
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done;
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m
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in
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let rec f n k =
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assert (k >= 0);
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assert (n >= k);
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if k = 0 || k = n then
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1
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else if n < 64 then
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memo.(n).(k)
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end
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else
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binom_func n k
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f (n-1) (k-1) + f (n-1) k
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in f
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let binom_float n k =
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binom n k
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|> float_of_int_fast
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let rec pow a = function
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| 0 -> 1.
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| 1 -> a
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@ -1,6 +1,7 @@
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let out_file : string option ref = ref None
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let basis_file : string option ref = ref None
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let nuclei_file : string option ref = ref None
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let mu_erf : float option ref = ref None
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let speclist = [
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@ -8,6 +9,8 @@ let speclist = [
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"File containing the atomic basis set") ;
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( "-x" , Arg.String (fun x -> nuclei_file := Some x),
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"File containing the nuclear coordinates") ;
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( "-m" , Arg.Float (fun x -> mu_erf := Some x),
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"Value of mu, the range separation factor.") ;
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]
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let run () =
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@ -19,10 +22,11 @@ let run () =
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match !nuclei_file with
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| None -> raise (Invalid_argument "Coordinate file should be specified with -x")
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| Some x -> x
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and mu_erf = !mu_erf
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in
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let s =
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Simulation.of_filenames ~nuclei:nuclei_file basis_file
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Simulation.of_filenames ?mu_erf ~nuclei:nuclei_file basis_file
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in
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print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
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@ -39,7 +43,10 @@ let run () =
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NucInt.to_file ~filename:("Nuc.dat") eN_ints;
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KinInt.to_file ~filename:("Kin.dat") kin_ints;
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ERI.to_file ~filename:("ERI.dat") ee_ints;
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()
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match mu_erf with
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| Some mu_erf ->
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ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
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| None -> ()
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let () =
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56
run_tests.ml
56
run_tests.ml
@ -1,6 +1,41 @@
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let () =
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(* H2O / cc-pVDZ *)
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let test_integrals_water, test_guess_water =
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let basis_file = "test_files/cc-pvdz"
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and nuclei_file = "test_files/water.xyz"
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in
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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in
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let ao_basis =
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Simulation.ao_basis simulation_closed_shell
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in
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(fun () -> AOBasis.test_case "water" ao_basis),
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(fun () -> Guess.test_case ao_basis);
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in
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(* LiH / cc-pVTZ *)
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let test_integrals_lih =
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let basis_file = "test_files/cc-pvtz"
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and nuclei_file = "test_files/lih.xyz"
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in
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
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in
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let ao_basis =
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Simulation.ao_basis simulation_closed_shell
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in
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(fun () -> AOBasis.test_case "lih" ao_basis)
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in
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Alcotest.run "Unit tests" [
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"Util", Util.test_case ();
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"Bitstring", Bitstring.test_case ();
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@ -10,23 +45,10 @@ let () =
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"Sparse vectors", Vector.test_case ();
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"Sparse matrices", Matrix.test_case ();
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"Cholesky", Cholesky.test_case ();
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];
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let basis_file = "test_files/cc-pvdz"
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and nuclei_file = "test_files/h2o.xyz"
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in
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let simulation_closed_shell =
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Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
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in
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let ao_basis =
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Simulation.ao_basis simulation_closed_shell
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in
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Alcotest.run "Water, cc-pVDZ" [
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"AO_Basis", AOBasis.test_case ao_basis;
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"Guess", Guess.test_case ao_basis;
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"Guess water", test_guess_water ();
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"AO Integrals water", test_integrals_water ();
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"AO Integrals LiH", test_integrals_lih ();
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]
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