Merge pull request #198 from MineralsCloud:UnitfulEquivalences

Use `UnitfulEquivalences` in `degauss` in `ElectronicTemperatureSetter`
MineralsCloud · Mar 5, 2023 · 5dea071 · 5dea071
2 parents d15664e + 27a3dd9
commit 5dea071
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Showing 2 changed files with 10 additions and 8 deletions.
diff --git a/Project.toml b/Project.toml
@@ -16,6 +16,7 @@ StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
 StructEquality = "6ec83bb0-ed9f-11e9-3b4c-2b04cb4e219c"
 Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
 UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"
+UnitfulEquivalences = "da9c4bc3-91c8-4f02-8a40-6b990d2a7e0c"
 
 [compat]
 AbInitioSoftwareBase = "0.6.1, 0.8, 0.9"

diff --git a/src/Inputs/PWscf/namelists.jl b/src/Inputs/PWscf/namelists.jl
@@ -1,5 +1,6 @@
 using ConstructionBase: setproperties
-using Unitful: Unitful
+using Unitful: Temperature, Energy, Frequency, Wavenumber
+using UnitfulEquivalences: Thermal, Spectral
 
 export ControlNamelist,
     SystemNamelist,
@@ -840,19 +841,19 @@ function (x::VerbositySetter)(control::ControlNamelist)
 end
 
 struct ElectronicTemperatureSetter{T<:Number} <: Setter
-    temp::T
+    value::T
 end
 function (x::ElectronicTemperatureSetter)(system::SystemNamelist)
     @set! system.occupations = "smearing"
     @set! system.smearing = "fermi-dirac"
-    @set! system.degauss = degauss(x.temp)
+    @set! system.degauss = degauss(x.value)
     return system
 end
-degauss(temp::Real) = temp
-degauss(temp::Unitful.Temperature) = ustrip(u"K", temp) / 315775.02480407 * 2
-degauss(temp::Unitful.Energy) = ustrip(u"Ry", temp)
-degauss(temp::Unitful.Frequency) = ustrip(u"Hz", temp) / 6579683920502000.0 * 2
-degauss(temp::Unitful.Wavenumber) = ustrip(u"m^-1", temp) / 21947463.13632 * 2
+degauss(value::Real) = value
+degauss(value::Temperature) = ustrip(u"Ry", value, Thermal())
+degauss(value::Energy) = ustrip(u"Ry", value)
+degauss(value::Frequency) = ustrip(u"Ry", value, Spectral())
+degauss(value::Wavenumber) = ustrip(u"Ry", value, Spectral())
 
 const ElecTempSetter = ElectronicTemperatureSetter