Atomic Orbitals

1. Basis

"Atomic basis set"

1 Basis

Data structure for Atomic Orbitals.

1.1 Dimensions noexports

1.2 Type

type t
type ao = Ao_dim.t 

open Common
open Particles
open Operators
open Linear_algebra

1.3 Conversions

val of_nuclei_and_basis_filename :
  ?kind:[> `Gaussian ] -> ?operators:Operator.t list -> ?cartesian:bool ->
  nuclei:Nuclei.t -> string -> t

of_nuclei_and_basis_filename Creates the data structure for the atomic orbitals basis from a molecule Nuclei.t and the name of the basis-set file

1.4 Access

val size              : t -> int
val ao_basis          : t -> Basis_poly.t
val overlap           : t -> (ao,ao) Matrix.t
val multipole         : t -> string -> (ao,ao) Matrix.t
val ortho             : t -> (ao,'a) Matrix.t
val eN_ints           : t -> (ao,ao) Matrix.t
val kin_ints          : t -> (ao,ao) Matrix.t
val ee_ints           : t -> ao Four_idx_storage.t
val ee_lr_ints        : t -> ao Four_idx_storage.t
val f12_ints          : t -> ao Four_idx_storage.t
val f12_over_r12_ints : t -> ao Four_idx_storage.t
val cartesian         : t -> bool
val values            : t -> Coordinate.t -> ao Vector.t

`size`	Number of atomic orbitals in the AO basis set
`ao_basis`	One-electron basis set
`overlap`	Overlap matrix
`multipole`	Multipole matrices
`ortho`	Orthonormalization matrix of the overlap
`eN_ints`	Electron-nucleus potential integrals
`kin_ints`	Kinetic energy integrals
`ee_ints`	Electron-electron potential integrals
`ee_lr_ints`	Electron-electron long-range potential integrals
`f12_ints`	Electron-electron potential integrals
`f12_over_r12_ints`	Electron-electron potential integrals
`cartesian`	If true, use cartesian Gaussians (6d, 10f, …)
`values`	Values of the AOs evaluated at a given point

1.5 Printers

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

Atomic Orbitals

Table of Contents

1 Basis

1.1 Dimensions noexports

1.2 Type

1.3 Conversions

1.4 Access

1.5 Printers

1.6 Tests