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elements.jl
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elements.jl
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@testitem "Check constructing ElementCoulomb" begin
using DFTK
using Unitful
using UnitfulAtomic
using DFTK: charge_nuclear, charge_ionic, n_elec_core, n_elec_valence
using DFTK: ElementCoulomb, local_potential_fourier, local_potential_real
using LinearAlgebra
el_by_name = ElementCoulomb("oxygen")
@test el_by_name.Z == 8
@test el_by_name.symbol == :O
el_by_number = ElementCoulomb(14)
@test el_by_number.symbol == :Si
element = ElementCoulomb(:Mg)
@test element.Z == 12
@test element.symbol == :Mg
@test atomic_symbol(element) == :Mg
@test atomic_mass(element) == 24.305u"u"
@test charge_nuclear(element) == 12
@test charge_ionic(element) == 12
@test n_elec_valence(element) == charge_ionic(element)
@test n_elec_core(element) == 0
@test local_potential_fourier(element, 0.0) == 0.0
@test local_potential_fourier(element, norm([2.0, 0, 0])) == -12π
@test local_potential_real(element, norm([2.0, 0, 0])) == -6.0
end
@testitem "Check constructing ElementPsp" begin
using DFTK
using Unitful
using UnitfulAtomic
using DFTK: load_psp, charge_nuclear, charge_ionic, n_elec_core, n_elec_valence
using DFTK: ElementPsp, local_potential_fourier, local_potential_real
el_by_name = ElementPsp("tungsten"; psp=load_psp("hgh/lda/w-q6"))
@test el_by_name.Z == 74
@test el_by_name.symbol == :W
el_by_number = ElementPsp(1; psp=load_psp("hgh/pbe/H-q1"))
@test el_by_number.symbol == :H
element = ElementPsp("carbon"; psp=load_psp("hgh/lda/C-q4"))
@test element.Z == 6
@test element.symbol == :C
@test element.psp !== nothing
@test element.psp.identifier == "hgh/lda/c-q4"
@test atomic_symbol(element) == :C
@test atomic_mass(element) == 12.011u"u"
@test charge_nuclear(element) == 6
@test charge_ionic(element) == 4
@test n_elec_valence(element) == 4
@test n_elec_core(element) == 2
@test local_potential_fourier(element, 0.0) == 0.0
@test local_potential_fourier(element, 2.0) == -12.695860686869914
@test local_potential_real(element, 2.0) == -1.999997661838144
end
@testitem "Check constructing ElementCohenBergstresser" begin
using DFTK
using Unitful
using UnitfulAtomic
using DFTK: charge_nuclear, charge_ionic, n_elec_core, n_elec_valence
using DFTK: ElementCohenBergstresser, local_potential_fourier
element_Ge = ElementCohenBergstresser(:Ge)
@test element_Ge.Z == 32
element = ElementCohenBergstresser("silicon")
@test element.Z == 14
@test element.symbol == :Si
@test atomic_symbol(element) == :Si
@test atomic_mass(element) == 28.085u"u"
@test charge_nuclear(element) == 14
@test charge_ionic(element) == 4
@test n_elec_valence(element) == 4
@test n_elec_core(element) == 10
@test local_potential_fourier(element, 0.0) == 0.0
p3 = sqrt(3) * 2π / element.lattice_constant
@test local_potential_fourier(element, p3) == -14.180625963358901
end
@testitem "Check constructing ElementGaussian" begin
using DFTK
using Unitful
using UnitfulAtomic
using DFTK: local_potential_fourier, local_potential_real
element = ElementGaussian(1.0, 0.5; symbol=:X1)
@test atomic_symbol(element) == :X1
@test isnothing(atomic_mass(element))
@test local_potential_fourier(element, 0.0) == -1.0
@test local_potential_fourier(element, 2.0) == -0.6065306597126334
@test local_potential_real(element, 2.0) == -0.00026766045152977074
end