LCPQ/QCaml
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Optimizations in localization

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This commit is contained in:
Anthony Scemama 2020-07-09 23:25:38 +02:00
parent 16658180f3
commit 158d149036
3 changed files with 231 additions and 231 deletions
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5
Basis/Multipole.ml
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@ -21,6 +21,7 @@ let matrix_z t = t.(2)
let matrix_x2 t = t.(3) let matrix_x2 t = t.(3)
let matrix_y2 t = t.(4) let matrix_y2 t = t.(4)
let matrix_z2 t = t.(5) let matrix_z2 t = t.(5)
let matrix_r2 t = Mat.add t.(3) @@ Mat.add t.(4) t.(5)
let matrix_xy t = t.(6) let matrix_xy t = t.(6)
let matrix_yz t = t.(7) let matrix_yz t = t.(7)
let matrix_zx t = t.(8) let matrix_zx t = t.(8)
@ -215,8 +216,8 @@ let of_basis basis =
done; done;
done; done;
done; done;
for k=0 to 14 do for k=0 to Array.length result - 1 do
Mat.detri result.(k); Mat.detri result.(k)
done; done;
result result

3
Basis/Multipole.mli
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@ -31,6 +31,9 @@ val matrix_y2 : t -> Mat.t
val matrix_z2 : t -> Mat.t val matrix_z2 : t -> Mat.t
(** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *) (** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *)
val matrix_r2 : t -> Mat.t
(** {% $$ \langle \chi_i | r^2 | \chi_j \rangle $$ %} *)
val matrix_x3 : t -> Mat.t val matrix_x3 : t -> Mat.t
(** {% $$ \langle \chi_i | x^3 | \chi_j \rangle $$ %} *) (** {% $$ \langle \chi_i | x^3 | \chi_j \rangle $$ %} *)

454
MOBasis/Localisation.ml
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