/
scf_compare.jl
156 lines (133 loc) · 6.27 KB
/
scf_compare.jl
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@testitem "Compare different SCF algorithms (no spin, no temperature)" #=
=# tags=[:core] setup=[TestCases] begin
using DFTK
using DFTK: Applyχ0Model, select_occupied_orbitals
silicon = TestCases.silicon
tol = 1e-7
model = model_LDA(silicon.lattice, silicon.atoms, silicon.positions)
basis = PlaneWaveBasis(model; Ecut=3, silicon.kgrid, fft_size=(9, 9, 9))
# Run default solver without guess
ρ0 = zeros(basis.fft_size..., 1)
ρ_def = self_consistent_field(basis; ρ=ρ0, tol=tol/10).ρ
# Run DM
if mpi_nprocs() == 1 # Distributed implementation not yet available
@testset "Direct minimization" begin
ρ_dm = direct_minimization(basis; tol).ρ
@test maximum(abs, ρ_dm - ρ_def) < 10tol
end
end
# Run Newton algorithm
if mpi_nprocs() == 1 # Distributed implementation not yet available
@testset "Newton" begin
scfres_start = self_consistent_field(basis, maxiter=1)
# remove virtual orbitals
ψ0 = select_occupied_orbitals(basis, scfres_start.ψ, scfres_start.occupation).ψ
ρ_newton = newton(basis, ψ0; tol).ρ
@test maximum(abs, ρ_newton - ρ_def) < 10tol
end
end
# Run other SCFs with SAD guess
ρ0 = guess_density(basis)
for solver in (scf_anderson_solver(), scf_damping_solver(), scf_CROP_solver())
@testset "Testing $solver" begin
ρ_alg = self_consistent_field(basis; ρ=ρ0, solver, tol).ρ
@test maximum(abs, ρ_alg - ρ_def) < 50tol
end
end
# Run other mixing with default solver (the others are too slow...)
for mixing_str in ("KerkerMixing()", "SimpleMixing()", "DielectricMixing(εr=12)",
"KerkerDosMixing()", "HybridMixing()",
"HybridMixing(εr=10, RPA=false)",
"χ0Mixing(χ0terms=[Applyχ0Model()], RPA=true)")
@testset "Testing $mixing_str" begin
mixing = eval(Meta.parse(mixing_str))
ρ_alg = self_consistent_field(basis; ρ=ρ0, mixing, tol, damping=0.8).ρ
@test maximum(abs, ρ_alg - ρ_def) < 10tol
end
end
# Potential mixing
scfres = DFTK.scf_potential_mixing(basis; mixing=KerkerMixing(), tol, ρ=ρ0)
@test maximum(abs, scfres.ρ - ρ_def) < 10tol
# Adaptive potential mixing
scfres = DFTK.scf_potential_mixing_adaptive(basis; mixing=SimpleMixing(), tol, ρ=ρ0)
@test maximum(abs, scfres.ρ - ρ_def) < 10tol
end
@testitem "Compare different SCF algorithms (collinear spin, no temperature)" #=
=# tags=[:core] setup=[TestCases] begin
using DFTK
using DFTK: Applyχ0Model, select_occupied_orbitals
silicon = TestCases.silicon
tol = 1e-7
magnetic_moments = [1, 1]
model = model_LDA(silicon.lattice, silicon.atoms, silicon.positions; magnetic_moments)
basis = PlaneWaveBasis(model; Ecut=3, silicon.kgrid, fft_size=(9, 9, 9))
ρ0 = guess_density(basis, magnetic_moments)
ρ_def = self_consistent_field(basis; tol, ρ=ρ0).ρ
scfres_start = self_consistent_field(basis, maxiter=1, ρ=ρ0)
(; ψ) = select_occupied_orbitals(basis, scfres_start.ψ, scfres_start.occupation)
# Run DM
if mpi_nprocs() == 1 # Distributed implementation not yet available
@testset "Direct minimization" begin
ρ_dm = direct_minimization(basis; ψ, tol).ρ
@test maximum(abs.(ρ_dm - ρ_def)) < 10tol
end
end
# Run Newton algorithm
if mpi_nprocs() == 1 # Distributed implementation not yet available
@testset "Newton" begin
ρ_newton = newton(basis, ψ; tol).ρ
@test maximum(abs.(ρ_newton - ρ_def)) < 10tol
end
end
end
@testitem "Compare different SCF algorithms (no spin, temperature)" #=
=# tags=[:core] setup=[TestCases] begin
using DFTK
silicon = TestCases.silicon
tol = 1e-7
model = model_LDA(silicon.lattice, silicon.atoms, silicon.positions;
temperature=0.01, smearing=Smearing.Gaussian())
basis = PlaneWaveBasis(model; Ecut=3, silicon.kgrid, fft_size=(9, 9, 9))
# Reference: Default algorithm
ρ0 = guess_density(basis)
ρ_ref = self_consistent_field(basis; ρ=ρ0, tol).ρ
for mixing_str in ("KerkerDosMixing()", "HybridMixing(; RPA=true)",
"LdosMixing(; RPA=false)", "HybridMixing(; εr=10, RPA=true)")
@testset "Testing $mixing_str" begin
mixing = eval(Meta.parse(mixing_str))
ρ_mix = self_consistent_field(basis; ρ=ρ0, mixing, tol, damping=0.8).ρ
@test maximum(abs, ρ_mix - ρ_ref) < 10tol
end
end
end
@testitem "Compare different SCF algorithms (collinear spin, temperature)" #=
=# tags=[:core] setup=[TestCases] begin
using DFTK
using DFTK: Applyχ0Model
iron_bcc = TestCases.iron_bcc
tol = 1e-7
magnetic_moments = [4.0]
model = model_LDA(iron_bcc.lattice, iron_bcc.atoms, iron_bcc.positions;
temperature=0.01, magnetic_moments, spin_polarization=:collinear)
basis = PlaneWaveBasis(model; Ecut=11, fft_size=[13, 13, 13], kgrid=[3, 3, 3])
# Reference: Default algorithm
ρ0 = guess_density(basis, magnetic_moments)
scfres = self_consistent_field(basis; ρ=ρ0, tol)
ρ_ref = scfres.ρ
for mixing_str in ("KerkerMixing()", "KerkerDosMixing()", "DielectricMixing(; εr=10)",
"HybridMixing(; εr=10)", "χ0Mixing(; χ0terms=[Applyχ0Model()], RPA=false)")
@testset "Testing $mixing_str" begin
mixing = eval(Meta.parse(mixing_str))
scfres = self_consistent_field(basis; ρ=ρ0, mixing, tol, damping=0.8)
@test maximum(abs, scfres.ρ - ρ_ref) < 10tol
end
end
# Potential mixing
scfres = DFTK.scf_potential_mixing(basis; mixing=KerkerMixing(), tol, ρ=ρ0)
@test maximum(abs, scfres.ρ - ρ_ref) < 10tol
# Adaptive potential mixing (started deliberately with the very bad damping
# of 1.5 to provoke backtrack steps ... don't do this in production runs!)
scfres = DFTK.scf_potential_mixing_adaptive(basis; mixing=SimpleMixing(), tol, ρ=ρ0,
damping=DFTK.AdaptiveDamping(1.5))
@test maximum(abs, scfres.ρ - ρ_ref) < 10tol
end