Simulation

Table of Contents

"Data describing a simulation (AOs, operators, nuclear coordinate,...)"

1 Simulation

Contains the state of the simulation.

open Common
open Particles
open Operators

1.1 Type

type t

1.2 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)

1.3 Creation

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

Defaults:

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

1.4 Printers

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

Author: Anthony Scemama

Created: 2021-01-01 Fri 17:56

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