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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-11-07 06:33:39 +01:00

Preparing tests for Erf integrals

This commit is contained in:
Anthony Scemama 2020-03-26 16:24:41 +01:00
parent 873342f8ed
commit 9660eed87f
17 changed files with 161 additions and 100 deletions

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@ -9,9 +9,10 @@ type t =
eN_ints : NucInt.t lazy_t;
kin_ints : KinInt.t lazy_t;
ee_ints : ERI.t lazy_t;
ee_lr_ints : ERI_lr.t lazy_t;
f12_ints : F12.t lazy_t;
f12_over_r12_ints : ScreenedERI.t lazy_t;
cartesian : bool;
cartesian : bool ;
}
let basis t = t.basis
@ -20,6 +21,7 @@ let ortho t = Lazy.force t.ortho
let eN_ints t = Lazy.force t.eN_ints
let kin_ints t = Lazy.force t.kin_ints
let ee_ints t = Lazy.force t.ee_ints
let ee_lr_ints t = Lazy.force t.ee_lr_ints
let f12_ints t = Lazy.force t.f12_ints
let f12_over_r12_ints t = Lazy.force t.f12_over_r12_ints
let cartesian t = t.cartesian
@ -48,6 +50,10 @@ let make ~cartesian ~basis ?f12 nuclei =
ERI.of_basis basis
) in
let ee_lr_ints = lazy (
ERI_lr.of_basis basis
) in
let f12_ints = lazy (
F12.of_basis basis
) in
@ -56,13 +62,13 @@ let make ~cartesian ~basis ?f12 nuclei =
ScreenedERI.of_basis basis
) in
{ basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ; f12_ints ; f12_over_r12_ints ;
cartesian ;
{ basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ;
ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian ;
}
let test_case t =
let test_case name t =
let check_matrix title a r =
let a = Mat.to_array a in
@ -86,7 +92,7 @@ let test_case t =
let test_overlap () =
let reference =
sym_matrix_of_file "test_files/ao_overlap.ref"
sym_matrix_of_file ("test_files/"^name^"_overlap.ref")
in
let overlap =
Lazy.force t.overlap |> Overlap.matrix
@ -96,7 +102,7 @@ let test_case t =
let test_eN_ints () =
let reference =
sym_matrix_of_file "test_files/ao_nuc.ref"
sym_matrix_of_file ("test_files/"^name^"_nuc.ref")
in
let eN_ints =
Lazy.force t.eN_ints |> NucInt.matrix
@ -106,7 +112,7 @@ let test_case t =
let test_kin_ints () =
let reference =
sym_matrix_of_file "test_files/ao_kin.ref"
sym_matrix_of_file ("test_files/"^name^"_kin.ref")
in
let kin_ints =
Lazy.force t.kin_ints |> KinInt.matrix
@ -116,12 +122,24 @@ let test_case t =
let test_ee_ints () =
let reference =
ERI.of_file "test_files/ao_eri.ref" ~sparsity:`Dense ~size:(Basis.size t.basis)
ERI.of_file ("test_files/"^name^"_eri.ref") ~sparsity:`Dense ~size:(Basis.size t.basis)
in
let ee_ints =
Lazy.force t.ee_ints
in
check_eri "ee_ints" ee_ints reference
;
in
let test_ee_lr_ints () =
let reference =
ERI.of_file ("test_files/"^name^"_eri_lr.ref") ~sparsity:`Dense
~size:(Basis.size t.basis)
in
let ee_ints =
Lazy.force t.ee_ints
in
check_eri "ee_lr_ints" ee_ints reference
in
[
@ -129,6 +147,7 @@ let test_case t =
"eN_ints", `Quick, test_eN_ints;
"kin_ints", `Quick, test_kin_ints;
"ee_ints", `Quick, test_ee_ints;
"ee_lr_ints", `Quick, test_ee_lr_ints;
]

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@ -19,6 +19,9 @@ val eN_ints : t -> NucInt.t
val ee_ints : t -> ERI.t
(** Electron-electron potential integrals *)
val ee_lr_ints : t -> ERI_lr.t
(** Electron-electron long-range potential integrals *)
val f12_ints : t -> F12.t
(** Electron-electron potential integrals *)
@ -38,4 +41,4 @@ val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.t -> Nuclei.t ->
(** {2 Tests} *)
val test_case : t -> unit Alcotest.test_case list
val test_case : string -> t -> unit Alcotest.test_case list

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@ -15,10 +15,10 @@ module T = struct
let zero_m z =
let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in
assert (expo_pq_inv <> 0.);
let exp_pq = 1. /. expo_pq_inv in
let expo_pq = 1. /. expo_pq_inv in
let t =
if z.norm_pq_sq > integrals_cutoff then
z.norm_pq_sq *. exp_pq
z.norm_pq_sq *. expo_pq
else 0.
in
let maxm = z.maxm in
@ -28,11 +28,11 @@ module T = struct
| l ->
begin
result.(k) <- result.(k) *. accu;
let new_accu = -. accu *. exp_pq in
let new_accu = -. accu *. expo_pq in
(aux [@tailcall]) new_accu (k+1) (l-1)
end
in
let f = two_over_sq_pi *. (sqrt exp_pq) in
let f = two_over_sq_pi *. (sqrt expo_pq) in
aux f 0 maxm;
result

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@ -9,13 +9,15 @@ type t =
center_pa : Coordinate.t ;
center_qc : Coordinate.t ;
f12_factor : F12factor.t option;
mu_erf : float option;
zero_m_func : t -> float array ;
}
let zero ?f12_factor zero_m_func =
let zero ?f12_factor ?mu_erf zero_m_func =
{
zero_m_func ;
f12_factor ;
mu_erf;
maxm=0 ;
expo_p_inv = 0.;
expo_q_inv = 0.;

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@ -1,7 +1,7 @@
# Generic installation
```bash
opam install lacaml mpi getopt alcotest zarith
opam install ocamlbuild lacaml mpi getopt alcotest zarith
```

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@ -9724,7 +9724,7 @@
"metadata": {
"celltoolbar": "Raw Cell Format",
"kernelspec": {
"display_name": "OCaml 4.07.1",
"display_name": "OCaml default",
"language": "OCaml",
"name": "ocaml-jupyter"
},

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@ -66,7 +66,6 @@ let test_case ao_basis =
Lacaml.D.Mat.add
(AOBasis.eN_ints ao_basis |> NucInt.matrix)
(AOBasis.kin_ints ao_basis |> KinInt.matrix)
|> Conventions.rephase
|> Lacaml.D.Mat.to_array
in
Array.iteri (fun i x ->

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@ -5,6 +5,7 @@ type t = {
basis : Basis.t;
ao_basis : AOBasis.t;
f12 : F12factor.t option;
mu_erf : float option;
nuclear_repulsion : float;
}
@ -14,12 +15,14 @@ let electrons t = t.electrons
let basis t = t.basis
let ao_basis t = t.ao_basis
let nuclear_repulsion t = t.nuclear_repulsion
let mu_erf t = t.mu_erf
let f12 t = t.f12
let make ?cartesian:(cartesian=false)
?multiplicity:(multiplicity=1)
?charge:(charge=0)
?f12
?mu_erf
~nuclei
basis
=
@ -45,18 +48,18 @@ let make ?cartesian:(cartesian=false)
in
{
charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ;
charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; mu_erf ;
nuclear_repulsion ;
}
let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ~nuclei ?(aux_basis_filenames=[]) basis_filename =
let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~nuclei ?(aux_basis_filenames=[]) basis_filename =
let nuclei =
Nuclei.of_filename nuclei
in
let basis =
Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
in
lazy (make ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
lazy (make ?mu_erf ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
|> Parallel.broadcast

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@ -21,15 +21,18 @@ val nuclear_repulsion : t -> float
val f12 : t -> F12factor.t option
(** f12 correlation factor *)
val mu_erf : t -> float option
(** Range-separation parameter of the electron repulsion integrals potential *)
(** {1 Creation} *)
val make :
?cartesian:bool ->
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
nuclei:Nuclei.t -> Basis.t -> t
?mu_erf:float -> nuclei:Nuclei.t -> Basis.t -> t
val of_filenames :
?cartesian:bool ->
?multiplicity:int -> ?charge:int -> ?f12:F12factor.t ->
nuclei:string -> ?aux_basis_filenames:string list -> string -> t
?mu_erf: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t

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@ -133,34 +133,37 @@ let fact = function
| i -> fact_memo.(i)
let binom_func n k =
(*TODO : slow function *)
assert (n >= k);
let rec aux n k =
if k = 0 || k = n then
1
else
aux (n-1) (k-1) + aux (n-1) k
in aux n k
let binom =
let memo =
Array.init 64 (fun n -> Array.init 64 (fun k ->
if n >= k then binom_func n k else 0) )
let m =
Array.make_matrix 64 64 0
in
fun n k ->
if n < 64 then
begin
for n=0 to Array.length m - 1 do
m.(n).(0) <- 1;
m.(n).(n) <- 1;
for k=1 to (n - 1) do
m.(n).(k) <- m.(n-1).(k-1) + m.(n-1).(k)
done
done;
m
in
let rec f n k =
assert (k >= 0);
assert (n >= k);
if k = 0 || k = n then
1
else if n < 64 then
memo.(n).(k)
end
else
binom_func n k
f (n-1) (k-1) + f (n-1) k
in f
let binom_float n k =
binom n k
|> float_of_int_fast
let rec pow a = function
| 0 -> 1.
| 1 -> a

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@ -1,6 +1,7 @@
let out_file : string option ref = ref None
let basis_file : string option ref = ref None
let nuclei_file : string option ref = ref None
let mu_erf : float option ref = ref None
let speclist = [
@ -8,6 +9,8 @@ let speclist = [
"File containing the atomic basis set") ;
( "-x" , Arg.String (fun x -> nuclei_file := Some x),
"File containing the nuclear coordinates") ;
( "-m" , Arg.Float (fun x -> mu_erf := Some x),
"Value of mu, the range separation factor.") ;
]
let run () =
@ -19,10 +22,11 @@ let run () =
match !nuclei_file with
| None -> raise (Invalid_argument "Coordinate file should be specified with -x")
| Some x -> x
and mu_erf = !mu_erf
in
let s =
Simulation.of_filenames ~nuclei:nuclei_file basis_file
Simulation.of_filenames ?mu_erf ~nuclei:nuclei_file basis_file
in
print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
@ -39,7 +43,10 @@ let run () =
NucInt.to_file ~filename:("Nuc.dat") eN_ints;
KinInt.to_file ~filename:("Kin.dat") kin_ints;
ERI.to_file ~filename:("ERI.dat") ee_ints;
()
match mu_erf with
| Some mu_erf ->
ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis)
| None -> ()
let () =

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@ -1,6 +1,41 @@
let () =
(* H2O / cc-pVDZ *)
let test_integrals_water, test_guess_water =
let basis_file = "test_files/cc-pvdz"
and nuclei_file = "test_files/water.xyz"
in
let simulation_closed_shell =
Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
in
let ao_basis =
Simulation.ao_basis simulation_closed_shell
in
(fun () -> AOBasis.test_case "water" ao_basis),
(fun () -> Guess.test_case ao_basis);
in
(* LiH / cc-pVTZ *)
let test_integrals_lih =
let basis_file = "test_files/cc-pvtz"
and nuclei_file = "test_files/lih.xyz"
in
let simulation_closed_shell =
Simulation.of_filenames ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file
in
let ao_basis =
Simulation.ao_basis simulation_closed_shell
in
(fun () -> AOBasis.test_case "lih" ao_basis)
in
Alcotest.run "Unit tests" [
"Util", Util.test_case ();
"Bitstring", Bitstring.test_case ();
@ -10,23 +45,10 @@ let () =
"Sparse vectors", Vector.test_case ();
"Sparse matrices", Matrix.test_case ();
"Cholesky", Cholesky.test_case ();
];
let basis_file = "test_files/cc-pvdz"
and nuclei_file = "test_files/h2o.xyz"
in
let simulation_closed_shell =
Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file
in
let ao_basis =
Simulation.ao_basis simulation_closed_shell
in
Alcotest.run "Water, cc-pVDZ" [
"AO_Basis", AOBasis.test_case ao_basis;
"Guess", Guess.test_case ao_basis;
"Guess water", test_guess_water ();
"AO Integrals water", test_integrals_water ();
"AO Integrals LiH", test_integrals_lih ();
]