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27 lines
751 B
OCaml
27 lines
751 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 Linear_algebra
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open Gaussian
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type t = (Basis.t, Basis.t) Matrix.t array
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val matrix : t -> string -> (Basis.t, Basis.t) Matrix.t
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(** Returns the requested matrix. Choices:
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[x, y, z, x2, xy, yz, xz, y2, z2, z3, y3, z3, x4, y4, z4]
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*)
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val of_basis : Basis.t -> t
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val to_file : filename:string -> (Basis.t, Basis.t) Matrix.t -> unit
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(** Write a matrix to a file *)
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