mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-06 22:23:42 +01:00
27 lines
751 B
OCaml
27 lines
751 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 Linear_algebra
|
|
open Gaussian
|
|
|
|
type t = (Basis.t, Basis.t) Matrix.t array
|
|
|
|
val matrix : t -> string -> (Basis.t, Basis.t) Matrix.t
|
|
(** Returns the requested matrix. Choices:
|
|
[x, y, z, x2, xy, yz, xz, y2, z2, z3, y3, z3, x4, y4, z4]
|
|
*)
|
|
|
|
val of_basis : Basis.t -> t
|
|
|
|
val to_file : filename:string -> (Basis.t, Basis.t) Matrix.t -> unit
|
|
(** Write a matrix to a file *)
|
|
|