mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 12:23:31 +01:00
35 lines
884 B
OCaml
35 lines
884 B
OCaml
(** Multipole atomic integrals:
|
|
|
|
{% $$ \langle \chi_i | x | \chi_j \rangle $$ %}
|
|
{% $$ \langle \chi_i | y | \chi_j \rangle $$ %}
|
|
{% $$ \langle \chi_i | z | \chi_j \rangle $$ %}
|
|
{% $$ \langle \chi_i | x^2 | \chi_j \rangle $$ %}
|
|
{% $$ \langle \chi_i | y^2 | \chi_j \rangle $$ %}
|
|
{% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %}
|
|
|
|
*)
|
|
|
|
open Lacaml.D
|
|
|
|
type t
|
|
|
|
val matrix_x : t -> Mat.t
|
|
(** {% $$ \langle \chi_i | x | \chi_j \rangle $$ %} *)
|
|
|
|
val matrix_y : t -> Mat.t
|
|
(** {% $$ \langle \chi_i | y | \chi_j \rangle $$ %} *)
|
|
|
|
val matrix_z : t -> Mat.t
|
|
(** {% $$ \langle \chi_i | z | \chi_j \rangle $$ %} *)
|
|
|
|
val matrix_x2 : t -> Mat.t
|
|
(** {% $$ \langle \chi_i | x^2 | \chi_j \rangle $$ %} *)
|
|
|
|
val matrix_y2 : t -> Mat.t
|
|
(** {% $$ \langle \chi_i | y^2 | \chi_j \rangle $$ %} *)
|
|
|
|
val matrix_z2 : t -> Mat.t
|
|
(** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *)
|
|
|
|
val of_basis : Basis.t -> t
|