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63 lines
1.7 KiB
OCaml
63 lines
1.7 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 Qcaml_linear_algebra
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open Qcaml_gaussian_basis
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type t
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val matrix_x : t -> Matrix.t
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(** {% $$ \langle \chi_i | x | \chi_j \rangle $$ %} *)
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val matrix_y : t -> Matrix.t
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(** {% $$ \langle \chi_i | y | \chi_j \rangle $$ %} *)
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val matrix_z : t -> Matrix.t
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(** {% $$ \langle \chi_i | z | \chi_j \rangle $$ %} *)
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val matrix_x2 : t -> Matrix.t
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(** {% $$ \langle \chi_i | x^2 | \chi_j \rangle $$ %} *)
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val matrix_xy : t -> Matrix.t
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(** {% $$ \langle \chi_i | xy | \chi_j \rangle $$ %} *)
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val matrix_yz : t -> Matrix.t
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(** {% $$ \langle \chi_i | yz | \chi_j \rangle $$ %} *)
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val matrix_xz : t -> Matrix.t
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(** {% $$ \langle \chi_i | xz | \chi_j \rangle $$ %} *)
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val matrix_y2 : t -> Matrix.t
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(** {% $$ \langle \chi_i | y^2 | \chi_j \rangle $$ %} *)
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val matrix_z2 : t -> Matrix.t
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(** {% $$ \langle \chi_i | z^2 | \chi_j \rangle $$ %} *)
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val matrix_x3 : t -> Matrix.t
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(** {% $$ \langle \chi_i | x^3 | \chi_j \rangle $$ %} *)
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val matrix_y3 : t -> Matrix.t
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(** {% $$ \langle \chi_i | y^3 | \chi_j \rangle $$ %} *)
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val matrix_z3 : t -> Matrix.t
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(** {% $$ \langle \chi_i | z^3 | \chi_j \rangle $$ %} *)
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val matrix_x4 : t -> Matrix.t
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(** {% $$ \langle \chi_i | x^4 | \chi_j \rangle $$ %} *)
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val matrix_y4 : t -> Matrix.t
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(** {% $$ \langle \chi_i | y^4 | \chi_j \rangle $$ %} *)
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val matrix_z4 : t -> Matrix.t
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(** {% $$ \langle \chi_i | z^4 | \chi_j \rangle $$ %} *)
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val of_basis : Basis.t -> t
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