mirror of https://gitlab.com/scemama/QCaml.git
46 lines
880 B
OCaml
46 lines
880 B
OCaml
(** Contains the state of the simulation. *)
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open Common
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open Particles
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open Operators
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type t
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(** Access *)
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val nuclei : t -> Nuclei.t
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(** Nuclear coordinates used in the smiulation *)
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val charge : t -> Charge.t
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(** Total charge (electrons + nuclei) *)
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val electrons : t -> Electrons.t
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(** Electrons used in the simulation *)
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val ao_basis : t -> Ao.Basis.t
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(** Atomic basis set *)
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val nuclear_repulsion : t -> float
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(** Nuclear repulsion energy *)
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val operators : t -> Operator.t list
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(** List of extra operators (range-separation, f12, etc) *)
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(** Creation *)
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val make : ?multiplicity:int -> ?charge:int ->
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?operators:Operator.t list-> nuclei:Nuclei.t ->
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Ao.Basis.t -> t
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(** Defaults:
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* - multiplicity : ~1~
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* - charge : ~0~
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* - operators : ~[]~
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*)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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