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34 lines
716 B
OCaml
34 lines
716 B
OCaml
(* Contains the state of a simulation *)
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_ao_basis
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open Qcaml_operators
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type t
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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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(** {1 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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