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QCaml/gaussian_integrals/lib/multipole.mli
2020-10-19 18:33:02 +02:00

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 *)