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https://github.com/sostock/unitfulatomic.jl
An extension of Unitful.jl for working with atomic units
https://github.com/sostock/unitfulatomic.jl
atomic-physics atomic-units julia unitful units units-of-measure
Last synced: 23 days ago
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An extension of Unitful.jl for working with atomic units
- Host: GitHub
- URL: https://github.com/sostock/unitfulatomic.jl
- Owner: sostock
- License: other
- Created: 2018-09-02T21:56:23.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2024-04-25T15:50:01.000Z (7 months ago)
- Last Synced: 2024-04-25T16:59:29.149Z (7 months ago)
- Topics: atomic-physics, atomic-units, julia, unitful, units, units-of-measure
- Language: Julia
- Homepage:
- Size: 38.1 KB
- Stars: 19
- Watchers: 3
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Changelog: NEWS.md
- License: LICENSE.md
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README
# UnitfulAtomic
[](https://juliaci.github.io/NanosoldierReports/pkgeval_badges/report.html)
[](https://github.com/sostock/UnitfulAtomic.jl/actions?query=workflow%3ACI)
[](https://codecov.io/gh/sostock/UnitfulAtomic.jl)
This package extends the [Unitful.jl](https://github.com/PainterQubits/Unitful.jl)
package to facilitate working with [atomic units](https://en.wikipedia.org/wiki/Atomic_units).
## Functions
This package provides three functions that enable easy conversion from and to Hartree atomic
units:
* `aunit(x)` returns the appropriate atomic unit for `x`, where `x` can be a
`Unitful.Quantity`, `Unitful.Units`, or `Unitful.Dimensions`:
```julia
julia> aunit(2.3u"cm")
a₀
julia> aunit(u"T")
ħ a₀^-2 e^-1
```
* `auconvert` can be used to convert from and to atomic units. It has two methods:
* `auconvert(x::Unitful.Quantity)` converts a quantity to the appropriate atomic unit:
```julia
julia> auconvert(13.6u"eV")
0.499790781587053 Eₕ
julia> auconvert(20u"nm")
377.94522492515404 a₀
```
* `auconvert(u::Unitful.Units, x::Number)` interprets `x` as a quantity in atomic units
and converts it to the unit `u`:
```julia
julia> auconvert(u"eV", 1) # convert 1 Eₕ to eV
27.211386246088992 eV
julia> auconvert(u"m", 1) # convert 1 a₀ to m
5.29177210903e-11 m
```
* `austrip(x::Unitful.Quantity)` converts a quantity to the appropriate atomic unit and then
strips the units. This is equivalent to `Unitful.ustrip(auconvert(x))`:
```julia
julia> austrip(13.6u"eV")
0.499790781587053
julia> austrip(20u"nm")
377.94522492515404
```
## Defined units
The package defines the following atomic units (suffixed with `_au`), from which all other
atomic units are derived:
* `me_au` (printed as `mₑ`): the
[electron rest mass](https://en.wikipedia.org/wiki/Electron_rest_mass).
* `e_au` (printed as `e`): the
[elementary charge](https://en.wikipedia.org/wiki/Elementary_charge).
* `ħ_au` (printed as `ħ`): the
[reduced Planck constant](https://en.wikipedia.org/wiki/Planck_constant).
* `k_au` (printed as `k`): the
[Boltzmann constant](https://en.wikipedia.org/wiki/Boltzmann_constant).
* `a0_au` (printed as `a₀`): the [Bohr radius](https://en.wikipedia.org/wiki/Bohr_radius).
The alias `bohr` can be used instead of `a0_au`.
* `Eh_au` (printed as `Eₕ`): the [Hartree energy](https://en.wikipedia.org/wiki/Hartree).
The alias `hartree` can be used instead of `Eh_au`.
Furthermore, this package defines some units that are not atomic units, but are common in
atomic physics:
* `Ry`: the Rydberg energy `Ry = h*c*R∞ = Eₕ/2`, see
[Rydberg constant](https://en.wikipedia.org/wiki/Rydberg_constant).
* `μ_N`: the [nuclear magneton](https://en.wikipedia.org/wiki/Nuclear_magneton).