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