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functions ao<->mo
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@ -73,6 +73,15 @@ val of_hartree_fock : HartreeFock.t -> t
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val of_mo_basis : Simulation.t -> t -> t
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(** Project the MOs of the other basis on the current one. *)
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val mo_matrix_of_ao_matrix : mo_coef:Mat.t -> Mat.t -> Mat.t
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(** Build a matrix in MO basis from a matrix in AO basis. *)
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val ao_matrix_of_mo_matrix : mo_coef:Mat.t -> ao_overlap:Mat.t -> Mat.t -> Mat.t
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(** Build a matrix in AO basis from a matrix in MO basis. *)
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(** {1 Printers} *)
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val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
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