crude regression tests

benchmark/Project.toml

@@ -1,6 +1,9 @@
 [deps]
+AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
 BenchmarkCI = "20533458-34a3-403d-a444-e18f38190b5b"
 BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
 DFTK = "acf6eb54-70d9-11e9-0013-234b7a5f5337"
 PkgBenchmark = "32113eaa-f34f-5b0d-bd6c-c81e245fc73d"
 TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a"
+Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
+UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"

benchmark/benchmarks.jl

@@ -3,5 +3,21 @@ using TestItemRunner
 
 const SUITE = BenchmarkGroup()
 
-SUITE["minimal"] = BenchmarkGroup()
-SUITE["minimal"] = @benchmarkable @run_package_tests filter=ti->(:minimal ∈ ti.tags)
+# TOOD: Look if it can work.
+# SUITE["fast"] = BenchmarkGroup()
+# SUITE["fast"] = @run_package_tests filter=ti->(:regression ∈ ti.tags)
+
+SUITE["basis"] = BenchmarkGroup()
+SUITE["basis"] = @benchmarkable filter=ti->(ti.name == "Basis construction") seconds=60
+
+SUITE["density"] = BenchmarkGroup()
+SUITE["density"] = @benchmarkable filter=ti->(ti.name == "Density + symmetrization") seconds=60
+
+SUITE["scf"] = BenchmarkGroup()
+SUITE["scf"] = @benchmarkable filter=ti->(ti.name == "Single SCF step") seconds=60
+
+SUITE["ham"] = BenchmarkGroup()
+SUITE["ham"] = @benchmarkable filter=ti->(ti.name == "Hamiltonian application") seconds=60
+
+SUITE["sternheimer"] = BenchmarkGroup()
+SUITE["sternheimer"] = @benchmarkable filter=ti->(ti.name == "Sternheimer") seconds=60

benchmark/regression/testcases.jl

@@ -0,0 +1,103 @@
+@testsetup module Regression
+using DFTK
+using Unitful
+using UnitfulAtomic
+using AtomsBase
+using ..TestCases: magnesium
+
+high_symmetry = let
+    a = 4.474
+    lattice = [[0, a, a], [a, 0, a], [a, a, 0]]u"bohr"
+    x = 6.711
+    y = 2.237
+    atoms = [
+        Atom(:Cu, [0, 0, 0]u"bohr", magnetic_moment=0),
+        Atom(:O,  [x, y, x]u"bohr", magnetic_moment=0),
+        Atom(:O,  [x, y, y]u"bohr", magnetic_moment=0),
+    ]
+    system = periodic_system(atoms, lattice)
+    merge(DFTK.parse_system(system), (; temperature=0.03, Ecut=10, kgrid=[4,4,4],
+          n_electrons=45))
+end
+high_kpoints = merge(magnesium, (; kgrid=[13,13,13], Ecut=10))
+high_Ecut = merge(magnesium, (; kgrid=[4,4,4], Ecut=60))
+testcases = (; high_symmetry, high_kpoints, high_Ecut)
+end
+
+@testitem "Hamiltonian application" tags=[:regression] setup=[TestCases, Regression] begin
+    using DFTK
+    using LinearAlgebra
+
+    for testcase in Regression.testcases
+        model = Model(testcase.lattice, testcase.atoms, testcase.positions;
+                      testcase.temperature, terms=[Kinetic()])
+        basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
+
+        n_electrons = testcase.n_electrons
+        n_bands = div(n_electrons, 2, RoundUp)
+        ψ = [Matrix(qr(randn(ComplexF64, length(G_vectors(basis, kpt)), n_bands)).Q)
+             for kpt in basis.kpoints]
+        filled_occ = DFTK.filled_occupation(model)
+        occupation = [filled_occ * rand(n_bands) for _ = 1:length(basis.kpoints)]
+        occ_scaling = n_electrons / sum(sum(occupation))
+        occupation = [occ * occ_scaling for occ in occupation]
+
+        (; ham) = energy_hamiltonian(basis, ψ, occupation)
+
+        for ik = 1:length(basis.kpoints)
+            ham.blocks[ik]*ψ[ik]
+        end
+    end
+end
+
+@testitem "Single SCF step" tags=[:regression] setup=[TestCases, Regression] begin
+    using DFTK
+
+    for testcase in Regression.testcases
+        model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
+                          testcase.temperature)
+        basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
+        self_consistent_field(basis; tol=1e5)
+    end
+end
+
+@testitem "Density + symmetrization" tags=[:regression] setup=[TestCases, Regression] begin
+    using DFTK
+
+    for testcase in Regression.testcases
+        model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
+                          testcase.temperature)
+        basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
+        scfres = self_consistent_field(basis; tol=10)
+
+        ψ, occupation = DFTK.select_occupied_orbitals(basis, scfres.ψ, scfres.occupation;
+                                                      threshold=1e-6)
+
+        ρ = compute_density(basis, ψ, occupation)
+        DFTK.symmetrize_ρ(basis, ρ)
+    end
+end
+
+@testitem "Basis construction" tags=[:regression] setup=[TestCases, Regression] begin
+    using DFTK
+
+    for testcase in Regression.testcases
+        model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
+                          testcase.temperature)
+        basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
+    end
+end
+
+@testitem "Sternheimer" tags=[:regression] setup=[TestCases, Regression] begin
+    using DFTK
+
+    for testcase in Regression.testcases
+        model = model_LDA(testcase.lattice, testcase.atoms, testcase.positions;
+                          testcase.temperature)
+        basis = PlaneWaveBasis(model; testcase.Ecut, testcase.kgrid)
+        scfres = self_consistent_field(basis; tol=10)
+
+        rhs = DFTK.compute_projected_gradient(basis, scfres.ψ, scfres.occupation)
+        DFTK.solve_ΩplusK_split(scfres, rhs)
+    end
+end

benchmark/run.jl

@@ -1,4 +1,4 @@
-ROOTPATH  = joinpath(@__DIR__, "../..")
+ROOTPATH  = joinpath(@__DIR__, "..")
 import Pkg
 Pkg.activate(@__DIR__)
 if !isfile(joinpath(@__DIR__, "Manifest.toml"))
@@ -9,6 +9,6 @@ end
 using BenchmarkCI
 
 # Remove target once merged. Regression tests will only work after this is merged in master.
-BenchmarkCI.judge(; baseline="HEAD~1")
+BenchmarkCI.judge(; baseline="HEAD")
 
 BenchmarkCI.displayjudgement()