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https://github.com/jagot/atoms.jl

Last synced: 6 days ago
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Host: GitHub
URL: https://github.com/jagot/atoms.jl
Owner: jagot
License: other
Created: 2018-01-07T12:48:16.000Z (about 7 years ago)
Default Branch: master
Last Pushed: 2018-01-07T18:40:37.000Z (about 7 years ago)
Last Synced: 2024-11-15T18:35:02.607Z (2 months ago)
Language: Julia
Size: 5.86 KB
Stars: 0
Watchers: 2
Forks: 1
Open Issues: 0
Metadata Files:
- Readme: README.org
- License: LICENSE.md

Awesome Lists containing this project

README

        #+TITLE: Atoms.jl

#+AUTHOR: Stefanos Carlström

#+EMAIL: [email protected]

[[https://travis-ci.org/jagot/Atoms.jl][https://travis-ci.org/jagot/Atoms.jl.svg?branch=master]]

[[https://coveralls.io/github/jagot/Atoms.jl?branch=master][https://coveralls.io/repos/github/jagot/Atoms.jl/badge.svg?branch=master]]

[[http://codecov.io/gh/jagot/Atoms.jl][http://codecov.io/gh/jagot/Atoms.jl/branch/master/graph/badge.svg]]

#+PROPERTY: header-args:julia :session *julia-Atoms*

A small package for quickly setting up [[https://github.com/jagot/MultiIndices.jl][MultIndices]] useful for

computations with atoms (which are usually treated as spherically

symmetric systems).

Atomic data provided by https://github.com/andrejewski/periodic-table/.

* Usage

  #+BEGIN_SRC julia :exports code

    using Atoms

  #+END_SRC

  #+RESULTS:

  : nothing

  Create an argon atom in the Breit–Pauli approximation, with a

  maximum ℓ = 10:

  #+BEGIN_SRC julia :exports both :results verbatim

    Ar = BreitPauliAtom(:Ar, 10)

  #+END_SRC

  #+RESULTS:

  : Argon (Atoms.BreitPauliAtom; ℓmax = 11, 121 partial waves ⊗ 2 spins)

  : N = 18, ground state: [Ne]ᶜ 3s² 3p⁶

  The size of the tensor product space is

  #+BEGIN_SRC julia :exports both :results verbatim

    size(space(Ar))

  #+END_SRC

  #+RESULTS:

  : (121, 2, 18)

  We can also create helium-like argon:

  #+BEGIN_SRC julia :exports both :results verbatim

    HeAr = BreitPauliAtom(:He, 10, Z=:Ar)

  #+END_SRC

  #+RESULTS:

  : Helium-like Argon (Atoms.BreitPauliAtom; ℓmax = 11, 121 partial waves ⊗ 2 spins)

  : N = 2, Z = 18, ground state: 1s²

  

  #+BEGIN_SRC julia :exports both :results verbatim

    size(space(HeAr))

  #+END_SRC

  #+RESULTS:

  : (121, 2, 2)

  In the single-active electron approximation, with cylindrical

  symmetry, we can do the following

  #+BEGIN_SRC julia :exports both :results verbatim

    ArSAE = SAEAtom2D(:Ar, 10)

  #+END_SRC

  #+RESULTS:

  : Argon (Atoms.SAEAtom; ℓmax = 11, 2d)

  : N = 18, ground state: [Ne]ᶜ 3s² 3p⁶

  

  #+BEGIN_SRC julia :exports both :results verbatim

    size(space(ArSAE))

  #+END_SRC

  #+RESULTS:

  : 11