mirror of https://gitlab.com/scemama/QCaml.git
37 lines
662 B
OCaml
37 lines
662 B
OCaml
(** Data structure for an MP2 calculation *)
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(**
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* let mp2 =
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* Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
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* ;;
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* val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
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*
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*)
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(** Type *)
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type t
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(** Creation *)
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val make : frozen_core:Mo.Frozen_core.t -> Mo.Basis.t -> t
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(** Access *)
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val energy : t -> float
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(* Returns the MP2 energy *)
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val mo_basis : t -> Mo.Basis.t
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(* Returns the MO basis on which the MP2 energy was computed *)
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val frozen_core : t -> Mo.Frozen_core.t
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(* Returns the frozen_core scheme used to compute the MP2 energy *)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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