Molecular orbitals

1. Frozen core

"Molecular orbitals"

1 Frozen core

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

1.1 Type

type kind =
  | All_electron
  | Small
  | Large

type t

1.2 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|]

1.3 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

1.4 Printers

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

Molecular orbitals

Table of Contents

1 Frozen core

1.1 Type

1.2 Creation

1.3 Access

1.4 Printers