QCaml/simulation/simulation.org

• Simulation
  • Type
  • Access
  • Creation
  • Printers

Simulation

Contains the state of the simulation.

open Common
open Particles
open Operators

Type

type t

Access

val nuclei            : t -> Nuclei.t
val charge            : t -> Charge.t
val electrons         : t -> Electrons.t
val ao_basis          : t -> Ao.Basis.t
val nuclear_repulsion : t -> float
val operators         : t -> Operator.t list

nuclei	Nuclear coordinates used in the smiulation
charge	Total charge (electrons + nuclei)
electrons	Electrons used in the simulation
ao_basis	Atomic basis set
nuclear_repulsion	Nuclear repulsion energy
operators	List of extra operators (range-separation, f12, etc)

Creation

val make : ?multiplicity:int -> ?charge:int -> 
?operators:Operator.t list-> nuclei:Nuclei.t ->
Ao.Basis.t -> t

Defaults:

• multiplicity : 1
• charge : 0
• operators : []

Printers

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