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testcases.jl
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testcases.jl
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@testsetup module TestCases
using DFTK
using Unitful
using UnitfulAtomic
using LinearAlgebra: Diagonal, diagm
using LazyArtifacts
hgh_lda_family = artifact"hgh_lda_hgh"
pd_lda_family = artifact"pd_nc_sr_lda_standard_0.4.1_upf"
silicon = (;
lattice = [0.0 5.131570667152971 5.131570667152971;
5.131570667152971 0.0 5.131570667152971;
5.131570667152971 5.131570667152971 0.0],
atnum = 14,
mass = 28.085u"u",
n_electrons = 8,
temperature = 0.0,
psp_hgh = joinpath(hgh_lda_family, "si-q4.hgh"),
psp_upf = joinpath(pd_lda_family, "Si.upf"),
positions = [ones(3)/8, -ones(3)/8], # in fractional coordinates
kgrid = ExplicitKpoints([[ 0, 0, 0], # kcoords in fractional coordinates
[ 1/3, 0, 0],
[ 1/3, 1/3, 0],
[-1/3, 1/3, 0]],
[1/27, 8/27, 6/27, 12/27]),
)
silicon = merge(silicon,
(; atoms=fill(ElementPsp(silicon.atnum; psp=load_psp(silicon.psp_hgh)), 2)))
magnesium = (;
lattice = [-3.0179389205999998 -3.0179389205999998 0.0000000000000000;
-5.2272235447000002 5.2272235447000002 0.0000000000000000;
0.0000000000000000 0.0000000000000000 -9.7736219469000005],
atnum = 12,
mass = 24.305u"u",
n_electrons = 4,
psp_hgh = joinpath(hgh_lda_family, "mg-q2.hgh"),
psp_upf = joinpath(pd_lda_family, "Mg.upf"),
positions = [[2/3, 1/3, 1/4], [1/3, 2/3, 3/4]],
kgrid = ExplicitKpoints([[0, 0, 0],
[1/3, 0, 0],
[1/3, 1/3, 0],
[0, 0, 1/3],
[1/3, 0, 1/3],
[1/3, 1/3, 1/3]],
[1/27, 6/27, 2/27, 2/27, 12/27, 4/27]),
temperature = 0.01,
)
magnesium = merge(magnesium,
(; atoms=fill(ElementPsp(magnesium.atnum; psp=load_psp(magnesium.psp_hgh)), 2)))
aluminium = (;
lattice = Matrix(Diagonal([4 * 7.6324708938577865, 7.6324708938577865,
7.6324708938577865])),
atnum = 13,
mass = 39.9481u"u",
n_electrons = 12,
psp_hgh = joinpath(hgh_lda_family, "al-q3.hgh"),
psp_upf = joinpath(pd_lda_family, "Al.upf"),
positions = [[0, 0, 0], [0, 1/2, 1/2], [1/8, 0, 1/2], [1/8, 1/2, 0]],
temperature = 0.0009500431544769484,
)
aluminium = merge(aluminium,
(; atoms=fill(ElementPsp(aluminium.atnum; psp=load_psp(aluminium.psp_hgh)), 4)))
aluminium_primitive = (;
lattice = [5.39697192863632 2.69848596431816 2.69848596431816;
0.00000000000000 4.67391479368660 1.55797159787754;
0.00000000000000 0.00000000000000 4.40660912710674],
atnum = 13,
mass = 39.9481u"u",
n_electrons = 3,
psp_hgh = joinpath(hgh_lda_family, "al-q3.hgh"),
psp_upf = joinpath(pd_lda_family, "Al.upf"),
positions = [zeros(3)],
temperature = 0.0009500431544769484,
)
aluminium_primitive = merge(aluminium_primitive,
(; atoms=fill(ElementPsp(aluminium_primitive.atnum,
psp=load_psp(aluminium_primitive.psp_hgh)), 1)))
platinum_hcp = (;
lattice = [10.00000000000000 0.00000000000000 0.00000000000000;
5.00000000000000 8.66025403784439 0.00000000000000;
0.00000000000000 0.00000000000000 16.3300000000000],
atnum = 78,
mass = 195.0849u"u",
n_electrons = 36,
psp_hgh = joinpath(hgh_lda_family, "pt-q18.hgh"),
psp_upf = joinpath(pd_lda_family, "Pt.upf"),
positions = [zeros(3), ones(3) / 3],
temperature = 0.0009500431544769484,
)
platinum_hcp = merge(platinum_hcp,
(; atoms=fill(ElementPsp(platinum_hcp.atnum; psp=load_psp(platinum_hcp.psp_hgh)), 2)))
iron_bcc = (;
lattice = 2.71176 .* [[-1 1 1]; [1 -1 1]; [1 1 -1]],
atnum = 26,
mass = 55.8452u"u",
n_electrons = 8,
psp_hgh = joinpath(hgh_lda_family, "fe-q8.hgh"),
psp_upf = joinpath(pd_lda_family, "Fe.upf"),
positions = [zeros(3)],
temperature = 0.01,
)
iron_bcc = merge(iron_bcc, (; atoms=[ElementPsp(iron_bcc.atnum; psp=load_psp(iron_bcc.psp_hgh))]))
o2molecule = (;
lattice = diagm([6.5, 6.5, 9.0]),
atnum = 8,
mass = 15.999u"u",
n_electrons = 12,
psp_hgh = joinpath(hgh_lda_family, "O-q6.hgh"),
psp_upf = joinpath(pd_lda_family, "O.upf"),
positions = 0.1155 * [[0, 0, 1], [0, 0, -1]],
temperature = 0.02,
)
o2molecule = merge(o2molecule,
(; atoms=fill(ElementPsp(o2molecule.atnum; psp=load_psp(o2molecule.psp_hgh)), 2)))
all_testcases = (; silicon, magnesium, aluminium, aluminium_primitive, platinum_hcp,
iron_bcc, o2molecule)
end