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3.4 KiB
3.4 KiB
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