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35 lines
884 B
OCaml
35 lines
884 B
OCaml
(** 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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open Lacaml.D
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type t
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val matrix_x : t -> Mat.t
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(** {% $$ \langle \chi_i | x | \chi_j \rangle $$ %} *)
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val matrix_y : t -> Mat.t
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(** {% $$ \langle \chi_i | y | \chi_j \rangle $$ %} *)
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val matrix_z : t -> Mat.t
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(** {% $$ \langle \chi_i | z | \chi_j \rangle $$ %} *)
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val matrix_x2 : t -> Mat.t
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(** {% $$ \langle \chi_i | x^2 | \chi_j \rangle $$ %} *)
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val matrix_y2 : t -> Mat.t
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(** {% $$ \langle \chi_i | y^2 | \chi_j \rangle $$ %} *)
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val matrix_z2 : t -> Mat.t
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(** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *)
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val of_basis : Basis.t -> t
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