maddening; let's sleep on it

JuliaMolSim · Feb 16, 2024 · e50f306 · e50f306
1 parent 5d23a38
commit e50f306
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Showing 2 changed files with 37 additions and 31 deletions.
diff --git a/src/abinit.jl b/src/abinit.jl
@@ -37,7 +37,7 @@ function AbinitState(params::AbinitParameters; extra_parameters...)
     ase_atoms.calc = pyimport("ase.calculators.abinit").Abinit(;
         label="abinit",
         params.ecut,
-        params.kpts,
+        #params.kpts,
         params.tolwfr,
         params.xc,
         #ixc = "-001012", # explicit [:lda_x, :lda_c_pw]
@@ -47,6 +47,11 @@ function AbinitState(params::AbinitParameters; extra_parameters...)
         # pseudos="tt",
         params.pps,
         nsym=1,
+        # Otherwise, cannot have non-symmetric kgrid because of ASE that uses kptopt=1…
+        kptopt=1,
+        nshiftk=1,
+        ngkpt="1 2 1",
+        shiftk="0.0 0.0 0.0",
         v8_legacy_format=false,
         extra_parameters...,
     )
@@ -101,7 +106,7 @@ function energy(state::AbinitState)
         finally
             @debug open("$tmpdir/abinit.in") do f
                 while !eof(f)
-                    @debug readline(f)
+                    @info readline(f)
                 end
             end
             cd(cdir)

diff --git a/test/runtests.jl b/test/runtests.jl
@@ -15,6 +15,36 @@ ENV["HDF5_DISABLE_VERSION_CHECK"] = "2"
     end
 end
 
+@testset "Abinit" begin
+    using ASEconvert
+    using DFTK
+    using LinearAlgebra
+    using LazyArtifacts
+
+    system = pyconvert(AbstractSystem, ase.build.bulk("Si"))
+    # Yep, LDA for PBE computations…
+    system = attach_psp(system; Si="hgh/lda/si-q4")
+    #= Systematic error…
+    pd_pbe_family = artifact"pd_nc_sr_pbe_standard_0.4.1_upf"
+    system = attach_psp(system; Si=joinpath(pd_pbe_family, "Si.upf"))
+    =#
+
+    energy_abinit = let
+        state_abinit = AbinitState(AbinitParameters(; system))
+        energy(state_abinit)
+    end
+    energy_dftk = let
+        state_dftk = DftkState(DftkParameters(; system,
+                                              # functionals=[:lda_x, :lda_c_pw],
+                                              basis_kwargs = (; Ecut=10, kgrid=[1, 2, 1]),
+                                              scf_kwargs = (; tol=1e-6),
+                                             ))
+        state_dftk = calculate(DftkCalculator(), state_dftk)
+        energy(state_dftk)
+    end
+    @test norm(energy_dftk - energy_abinit) < 1e-6
+end
+
 @testset "Abinit: Phonon" begin
     using ASEconvert
     using DFTK
@@ -49,32 +79,3 @@ end
     #end
     # Not equivalent for the moment.
 end
-
-@testset "Abinit" begin
-    using ASEconvert
-    using DFTK
-    using LinearAlgebra
-    using LazyArtifacts
-
-    system = pyconvert(AbstractSystem, ase.build.bulk("Si"))
-    system = attach_psp(system; Si="hgh/lda/si-q4")
-    #= Systematic error…
-    pd_pbe_family = artifact"pd_nc_sr_pbe_standard_0.4.1_upf"
-    system = attach_psp(system; Si=joinpath(pd_pbe_family, "Si.upf"))
-    =#
-
-    energy_abinit = let
-        state_abinit = AbinitState(AbinitParameters(; system))
-        energy(state_abinit)
-    end
-    energy_dftk = let
-        state_dftk = DftkState(DftkParameters(; system,
-                                              # functionals=[:lda_x, :lda_c_pw],
-                                              basis_kwargs = (; Ecut=10, kgrid=[1, 1, 1]),
-                                              scf_kwargs = (; tol=1e-6),
-                                             ))
-        state_dftk = calculate(DftkCalculator(), state_dftk)
-        energy(state_dftk)
-    end
-    @test norm(energy_dftk - energy_abinit) < 1e-6
-end