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198 lines
5.3 KiB
OCaml
198 lines
5.3 KiB
OCaml
open Common
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open Linear_algebra
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open Gaussian_basis
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open Util
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open Constants
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module Am = Angular_momentum
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module Bs = Basis
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module Co = Coordinate
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module Cs = Contracted_shell
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module Csp = Contracted_shell_pair
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module Po = Powers
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module Psp = Primitive_shell_pair
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type t = (Basis.t, Basis.t) Matrix.t
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let cutoff = integrals_cutoff
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let to_powers x =
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let open Zkey in
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match to_powers x with
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| Six x -> x
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| _ -> assert false
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(** Computes all the overlap integrals of the contracted shell pair *)
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let contracted_class shell_a shell_b : float Zmap.t =
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match Csp.make shell_a shell_b with
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| None -> Zmap.create 0
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| Some shell_p ->
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begin
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(* Pre-computation of integral class indices *)
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let class_indices = Csp.zkey_array shell_p in
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let contracted_class =
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Array.make (Array.length class_indices) 0.
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in
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let a_minus_b =
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Csp.a_minus_b shell_p
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in
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let norm_coef_scales =
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Csp.norm_scales shell_p
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in
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(* Compute all integrals in the shell for each pair of significant shell pairs *)
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let xyz_of_int k =
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match k with
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| 0 -> Co.X
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| 1 -> Co.Y
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| _ -> Co.Z
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in
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List.iter (fun (coef_prod, psp) ->
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(* Screening on the product of coefficients *)
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if (abs_float coef_prod) > 1.e-6*.cutoff then
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begin
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let expo_inv = Psp.exponent_inv psp
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and center_pa = Psp.center_minus_a psp
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in
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Array.iteri (fun i key ->
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let (angMomA,angMomB) = to_powers key in
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let f k =
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let xyz = xyz_of_int k in
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Overlap_primitives.hvrr (Po.get xyz angMomA, Po.get xyz angMomB)
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expo_inv
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(Co.get xyz a_minus_b,
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Co.get xyz center_pa)
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in
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let norm = norm_coef_scales.(i) in
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let integral = chop norm (fun () -> (f 0)*.(f 1)*.(f 2)) in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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) class_indices
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end
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) (Csp.coefs_and_shell_pairs shell_p);
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let result =
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Zmap.create (Array.length contracted_class)
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in
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Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
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result
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end
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(** Create overlap matrix *)
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let of_basis basis =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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| Three x -> x
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| _ -> assert false
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in
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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in
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let result = Matrix.create n n in
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let result_x = Matrix.to_bigarray_inplace result in
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for j=0 to (Array.length shell) - 1 do
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for i=0 to j do
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(* Compute all the integrals of the class *)
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let cls =
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contracted_class shell.(i) shell.(j)
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in
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Array.iteri (fun j_c powers_j ->
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let j_c = Cs.index shell.(j) + j_c + 1 in
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let xj = to_powers powers_j in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index shell.(i) + i_c + 1 in
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let xi = to_powers powers_i in
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let key =
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Zkey.of_powers_six xi xj
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in
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let value =
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try Zmap.find cls key
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with Not_found -> 0.
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in
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result_x.{i_c,j_c} <- value;
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result_x.{j_c,i_c} <- value;
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) (Am.zkey_array (Singlet (Cs.ang_mom shell.(i))))
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) (Am.zkey_array (Singlet (Cs.ang_mom shell.(j))))
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done;
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done;
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Matrix.detri_inplace result;
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result
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(** Create mixed overlap matrix *)
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let of_basis_pair first_basis second_basis =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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| Three x -> x
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| _ -> assert false
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in
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let n = Bs.size first_basis
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and m = Bs.size second_basis
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and first = Bs.contracted_shells first_basis
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and second = Bs.contracted_shells second_basis
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in
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let result = Matrix.create n m in
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let result_x = Matrix.to_bigarray_inplace result in
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for j=0 to (Array.length second) - 1 do
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for i=0 to (Array.length first) - 1 do
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(* Compute all the integrals of the class *)
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let cls =
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contracted_class first.(i) second.(j)
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in
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Array.iteri (fun j_c powers_j ->
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let j_c = Cs.index second.(j) + j_c + 1 in
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let xj = to_powers powers_j in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index first.(i) + i_c + 1 in
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let xi = to_powers powers_i in
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let key =
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Zkey.of_powers_six xi xj
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in
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let value =
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try Zmap.find cls key
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with Not_found -> 0.
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in
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result_x.{i_c,j_c} <- value;
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) (Am.zkey_array (Singlet (Cs.ang_mom first.(i))))
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) (Am.zkey_array (Singlet (Cs.ang_mom second.(j))))
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done;
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done;
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result
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(** Write all overlap integrals to a file *)
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let to_file ~filename overlap =
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let oc = open_out filename in
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let n =
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Matrix.dim1 overlap
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in
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let overlap_x = Matrix.to_bigarray_inplace overlap in
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for j=1 to n do
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for i=1 to j do
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if (abs_float overlap_x.{i,j} > cutoff) then
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Printf.fprintf oc "%4d %4d %20.12e\n" i j overlap_x.{i,j}
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done;
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done;
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close_out oc
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