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functions ao<->mo

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Anthony Scemama 2020-04-30 10:11:10 +02:00
parent 0094b36c86
commit f283fd33f8
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MOBasis/MOBasis.mli
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@ -73,6 +73,15 @@ val of_hartree_fock : HartreeFock.t -> t
val of_mo_basis : Simulation.t -> t -> t val of_mo_basis : Simulation.t -> t -> t
(** Project the MOs of the other basis on the current one. *) (** Project the MOs of the other basis on the current one. *)
val mo_matrix_of_ao_matrix : mo_coef:Mat.t -> Mat.t -> Mat.t
(** Build a matrix in MO basis from a matrix in AO basis. *)
val ao_matrix_of_mo_matrix : mo_coef:Mat.t -> ao_overlap:Mat.t -> Mat.t -> Mat.t
(** Build a matrix in AO basis from a matrix in MO basis. *)
(** {1 Printers} *) (** {1 Printers} *)
val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit