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QCaml/Basis/NucInt.ml

120 lines
3.1 KiB
OCaml

(** Electron-nucleus repulsion integrals *)
open Util
open Constants
open Lacaml.D
type t = Mat.t
external matrix : t -> Mat.t = "%identity"
external of_matrix : Mat.t -> t = "%identity"
module Am = AngularMomentum
module Bs = Basis
module Cs = ContractedShell
(** (0|0)^m : Fundamental electron-nucleus repulsion integral
$ \int \phi_p(r1) 1/r_{C} dr_1 $
maxm : Maximum total angular momentum
expo_pq_inv : $1./p + 1./q$ where $p$ and $q$ are the exponents of
$\phi_p$ and $\phi_q$
norm_pq_sq : square of the distance between the centers of $\phi_p$
and $\phi_q$
*)
let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
let exp_pq = 1. /. expo_pq_inv in
let t = norm_pq_sq *. exp_pq in
boys_function ~maxm t
|> Array.mapi (fun m fm ->
two_over_sq_pi *. fm *.
(pow exp_pq m) *. (sqrt exp_pq)
)
(** Compute all the integrals of a contracted class *)
let contracted_class_shell_pair shell_p geometry: float Zmap.t =
OneElectronRR.contracted_class_shell_pair ~zero_m shell_p geometry
let cutoff = integrals_cutoff
let cutoff2 = cutoff *. cutoff
exception NullIntegral
let of_basis_nuclei ~basis nuclei =
let to_powers x =
let open Zkey in
match to_powers x with
| Three x -> x
| _ -> assert false
in
let n = Bs.size basis
and shell = Bs.contracted_shells basis
in
let eni_array = Mat.create n n in
(* Pre-compute all shell pairs *)
let shell_pairs =
Array.mapi (fun i shell_a -> Array.map (fun shell_b ->
ContractedShellPair.make shell_a shell_b) (Array.sub shell 0 (i+1)) ) shell
in
(* Compute Integrals *)
for i=0 to (Array.length shell) - 1 do
for j=0 to i do
match shell_pairs.(i).(j) with
| None -> ()
| Some shell_p ->
(* Compute all the integrals of the class *)
let cls =
contracted_class_shell_pair shell_p nuclei
in
(* Write the data in the output file *)
Array.iteri (fun i_c powers_i ->
let i_c = Cs.index shell.(i) + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = Cs.index shell.(j) + j_c + 1 in
let xj = to_powers powers_j in
let key =
Zkey.of_powers_six xi xj
in
let value =
Zmap.find cls key
in
eni_array.{j_c,i_c} <- value;
eni_array.{i_c,j_c} <- value;
) (Am.zkey_array (Singlet (Cs.ang_mom shell.(j))))
) (Am.zkey_array (Singlet (Cs.ang_mom shell.(i))))
done;
done;
Mat.detri eni_array;
eni_array
let to_file ~filename eni_array =
let n = Mat.dim1 eni_array in
let oc = open_out filename in
for j=1 to n do
for i=1 to j do
let value = eni_array.{i,j} in
if (value <> 0.) then
Printf.fprintf oc " %5d %5d %20.15f\n" i j value;
done;
done;
close_out oc
let of_basis basis =
invalid_arg "of_basis_nuclei should be called for NucInt"
let of_basis_pair basis =
failwith "Not implemented"