QCaml/perturbation/mp2.org

• MP2
  • Type
  • Creation
  • Access
  • Printers
  • Tests

MP2

Type

type t

Creation

val make : frozen_core:Mo.Frozen_core.t -> Mo.Basis.t -> t

make	Creates an MP2 data structure

let mp2 =
Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
;;
val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523

Access

val energy      : t -> float
val mo_basis    : t -> Mo.Basis.t
val frozen_core : t -> Mo.Frozen_core.t

energy	Returns the MP2 energy
mo_basis	Returns the MO basis on which the MP2 energy was computed
frozen_core	Returns the frozen_core scheme used to compute the MP2 energy

Printers

val pp : Format.formatter -> t -> unit

Tests