mirror of https://gitlab.com/scemama/QCaml.git
63 lines
1.5 KiB
OCaml
63 lines
1.5 KiB
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 matrix_x3 : t -> Mat.t
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(** {% $$ \langle \chi_i | x^3 | \chi_j \rangle $$ %} *)
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val matrix_y3 : t -> Mat.t
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(** {% $$ \langle \chi_i | y^3 | \chi_j \rangle $$ %} *)
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val matrix_z3 : t -> Mat.t
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(** {% $$ \langle \chi_i | z^3 | \chi_j \rangle $$ %} *)
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val matrix_x4 : t -> Mat.t
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(** {% $$ \langle \chi_i | x^4 | \chi_j \rangle $$ %} *)
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val matrix_y4 : t -> Mat.t
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(** {% $$ \langle \chi_i | y^4 | \chi_j \rangle $$ %} *)
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val matrix_z4 : t -> Mat.t
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(** {% $$ \langle \chi_i | z^4 | \chi_j \rangle $$ %} *)
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val matrix_r2 : t -> Mat.t
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(** {% $$ \langle \chi_i | r^2 | \chi_j \rangle $$ %} *)
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val of_basis : Basis.t -> t
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val to_file : filename:string -> Mat.t -> unit
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(** Write a matrix to a file *)
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