QCaml/mo/frozen_core.org

• Frozen core
  • Type
  • Creation
  • Access
  • Printers

Frozen core

Defines how the core electrons are frozen, for each atom.

Type

type kind =
| All_electron
| Small
| Large

type t

Creation

val make : kind -> Particles.Nuclei.t -> t

val of_int_list  : int list  -> t
val of_int_array : int array -> t

make	Creates a Frozen_core.t with the same kind for all atoms
of_int_array	Creates a Frozen_core.t giving the number of frozen electrons per atom
of_int_list	Creates a Frozen_core.t giving the number of frozen electrons per atom

let f = Frozen_core.(make Small nuclei) ;;
val f : Frozen_core.t = [|0; 2; 2; 0|]

let f = Frozen_core.(of_int_list [0; 2; 2; 0])
val f : Frozen_core.t = [|0; 2; 2; 0|]

Access

val num_elec : t -> int
val num_mos  : t -> int

num_elec	Number of frozen electrons
num_mos	Number of frozen molecular orbitals

Frozen_core.num_elec f ;;
- : int = 4

Frozen_core.num_mos f ;;
- : int = 2

Printers

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