2020-04-16 19:49:23 +02:00
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(** Multipole atomic integrals:
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{% $$ \langle \chi_i | x | \chi_j \rangle $$ %}
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{% $$ \langle \chi_i | y | \chi_j \rangle $$ %}
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{% $$ \langle \chi_i | z | \chi_j \rangle $$ %}
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{% $$ \langle \chi_i | x^2 | \chi_j \rangle $$ %}
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{% $$ \langle \chi_i | y^2 | \chi_j \rangle $$ %}
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{% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %}
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*)
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2020-10-09 09:47:57 +02:00
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open Linear_algebra
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2020-10-10 10:59:09 +02:00
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open Gaussian
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2020-04-16 19:49:23 +02:00
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2020-10-07 17:54:15 +02:00
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type t = (Basis.t, Basis.t) Matrix.t array
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2020-04-16 19:49:23 +02:00
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2020-10-02 18:55:19 +02:00
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val matrix_x : t -> (Basis.t, Basis.t) Matrix.t
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2020-04-16 19:49:23 +02:00
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(** {% $$ \langle \chi_i | x | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_y : t -> (Basis.t, Basis.t) Matrix.t
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2020-04-16 19:49:23 +02:00
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(** {% $$ \langle \chi_i | y | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_z : t -> (Basis.t, Basis.t) Matrix.t
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2020-04-16 19:49:23 +02:00
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(** {% $$ \langle \chi_i | z | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_x2 : t -> (Basis.t, Basis.t) Matrix.t
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2020-04-16 19:49:23 +02:00
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(** {% $$ \langle \chi_i | x^2 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_xy : t -> (Basis.t, Basis.t) Matrix.t
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2020-09-26 12:02:53 +02:00
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(** {% $$ \langle \chi_i | xy | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_yz : t -> (Basis.t, Basis.t) Matrix.t
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2020-09-26 12:02:53 +02:00
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(** {% $$ \langle \chi_i | yz | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_xz : t -> (Basis.t, Basis.t) Matrix.t
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2020-09-26 12:02:53 +02:00
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(** {% $$ \langle \chi_i | xz | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_y2 : t -> (Basis.t, Basis.t) Matrix.t
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2020-04-16 19:49:23 +02:00
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(** {% $$ \langle \chi_i | y^2 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_z2 : t -> (Basis.t, Basis.t) Matrix.t
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2020-04-16 19:49:23 +02:00
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(** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_x3 : t -> (Basis.t, Basis.t) Matrix.t
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2020-07-08 11:37:43 +02:00
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(** {% $$ \langle \chi_i | x^3 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_y3 : t -> (Basis.t, Basis.t) Matrix.t
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2020-07-08 11:37:43 +02:00
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(** {% $$ \langle \chi_i | y^3 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_z3 : t -> (Basis.t, Basis.t) Matrix.t
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2020-07-08 11:37:43 +02:00
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(** {% $$ \langle \chi_i | z^3 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_x4 : t -> (Basis.t, Basis.t) Matrix.t
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2020-07-08 11:37:43 +02:00
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(** {% $$ \langle \chi_i | x^4 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_y4 : t -> (Basis.t, Basis.t) Matrix.t
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2020-07-08 11:37:43 +02:00
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(** {% $$ \langle \chi_i | y^4 | \chi_j \rangle $$ %} *)
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2020-10-02 18:55:19 +02:00
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val matrix_z4 : t -> (Basis.t, Basis.t) Matrix.t
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2020-07-08 11:37:43 +02:00
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(** {% $$ \langle \chi_i | z^4 | \chi_j \rangle $$ %} *)
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2020-04-16 19:49:23 +02:00
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val of_basis : Basis.t -> t
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