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QCaml/Basis/NucInt.ml
2018-02-24 23:57:38 +01:00

110 lines
2.7 KiB
OCaml

(** Electron-nucleus repulsion integrals *)
open Util
open Constants
open Lacaml.D
type t = Mat.t
module Bs = Basis
(** (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 Kind_3 x with
| Three x -> x
| _ -> assert false
in
let n = basis.Bs.size
and shell = basis.Bs.contracted_shells
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.create 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
let
shell_p = shell_pairs.(i).(j)
in
(* 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 = shell.(i).index + i_c + 1 in
let xi = to_powers powers_i in
Array.iteri (fun j_c powers_j ->
let j_c = shell.(j).index + j_c + 1 in
let xj = to_powers powers_j in
let key =
Zkey.of_powers (Zkey.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;
) shell.(j).powers
) shell.(i).powers
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