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QCaml/Basis/Overlap.ml

196 lines
4.9 KiB
OCaml

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 Co = Coordinate
module Cs = ContractedShell
module Csp = ContractedShellPair
module Po = Powers
module Psp = PrimitiveShellPair
let cutoff = integrals_cutoff
let to_powers x =
let open Zkey in
match to_powers x with
| Six x -> x
| _ -> assert false
(** Computes all the overlap integrals of the contracted shell pair *)
let contracted_class shell_a shell_b : float Zmap.t =
match Csp.make shell_a shell_b with
| Some shell_p ->
begin
(* Pre-computation of integral class indices *)
let class_indices = Csp.zkey_array shell_p in
let contracted_class =
Array.make (Array.length class_indices) 0.
in
let a_minus_b =
Csp.a_minus_b shell_p
in
let norm_coef_scales =
Csp.norm_scales shell_p
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let xyz_of_int k =
match k with
| 0 -> Co.X
| 1 -> Co.Y
| _ -> Co.Z
in
List.iter (fun (coef_prod, psp) ->
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > 1.e-3*.cutoff then
begin
let expo_inv = Psp.exponent_inv psp
and center_pa = Psp.center_minus_a psp
in
Array.iteri (fun i key ->
let (angMomA,angMomB) = to_powers key in
let f k =
let xyz = xyz_of_int k in
Overlap_primitives.hvrr (Po.get xyz angMomA, Po.get xyz angMomB)
expo_inv
(Co.get xyz a_minus_b,
Co.get xyz center_pa)
in
let norm = norm_coef_scales.(i) in
let integral = chop norm (fun () -> (f 0)*.(f 1)*.(f 2)) in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
end
) (Csp.coefs_and_shell_pairs shell_p);
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result
end
| None -> Zmap.create 0
(** Create overlap matrix *)
let of_basis basis =
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 result = Mat.create n n in
for j=0 to (Array.length shell) - 1 do
for i=0 to j do
(* Compute all the integrals of the class *)
let cls =
contracted_class shell.(i) shell.(j)
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
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
let key =
Zkey.of_powers_six xi xj
in
let value =
try Zmap.find cls key
with Not_found -> 0.
in
result.{i_c,j_c} <- value;
result.{j_c,i_c} <- value;
) (Am.zkey_array (Singlet (Cs.ang_mom shell.(i))))
) (Am.zkey_array (Singlet (Cs.ang_mom shell.(j))))
done;
done;
Mat.detri result;
result
(** Create mixed overlap matrix *)
let of_basis_pair first_basis second_basis =
let to_powers x =
let open Zkey in
match to_powers x with
| Three x -> x
| _ -> assert false
in
let n = Bs.size first_basis
and m = Bs.size second_basis
and first = Bs.contracted_shells first_basis
and second = Bs.contracted_shells second_basis
in
let result = Mat.create n m in
for j=0 to (Array.length second) - 1 do
for i=0 to (Array.length first) - 1 do
(* Compute all the integrals of the class *)
let cls =
contracted_class first.(i) second.(j)
in
Array.iteri (fun j_c powers_j ->
let j_c = Cs.index second.(j) + j_c + 1 in
let xj = to_powers powers_j in
Array.iteri (fun i_c powers_i ->
let i_c = Cs.index first.(i) + i_c + 1 in
let xi = to_powers powers_i in
let key =
Zkey.of_powers_six xi xj
in
let value =
try Zmap.find cls key
with Not_found -> 0.
in
result.{i_c,j_c} <- value;
) (Am.zkey_array (Singlet (Cs.ang_mom first.(i))))
) (Am.zkey_array (Singlet (Cs.ang_mom second.(j))))
done;
done;
result
(** Write all overlap integrals to a file *)
let to_file ~filename overlap =
let oc = open_out filename in
let n =
Mat.dim1 overlap
in
for j=1 to n do
for i=1 to j do
if (abs_float overlap.{i,j} > cutoff) then
Printf.fprintf oc "%4d %4d %20.12e\n" i j overlap.{i,j}
done;
done;
close_out oc