/
amdgpu.jl
43 lines (36 loc) · 1.18 KB
/
amdgpu.jl
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using DFTK
using AMDGPU
a = 10.26 # Silicon lattice constant in Bohr
lattice = a / 2 * [[0 1 1.];
[1 0 1.];
[1 1 0.]]
Si = ElementPsp(:Si, psp=load_psp("hgh/lda/Si-q4"))
atoms = [Si, Si]
positions = [ones(3)/8, -ones(3)/8]
architecture = DFTK.GPU(AMDGPU.ROCArray)
if false
# Full problem
model = model_PBE(lattice, atoms, positions)
basis = PlaneWaveBasis(model; Ecut=20, kgrid=(3, 3, 3), architecture)
scfres = self_consistent_field(basis; tol=1e-2, solver=scf_damping_solver())
elseif false
# Slightly reduced problem
model = model_atomic(lattice, atoms, positions)
basis = PlaneWaveBasis(model; Ecut=20, kgrid=(1, 1, 1), architecture)
else
# Simplest failing problem
model = Model(lattice, atoms, positions)
basis = PlaneWaveBasis(model; Ecut=20, kgrid=(1, 1, 1), architecture)
end
println("basis done")
psi = DFTK.random_orbitals(basis, basis.kpoints[1], 6)
@show typeof(psi)
println("psi done")
ham = Hamiltonian(basis)
println("ham done")
res = ham * psi
println("apply done")
if false # Do full eigensolve
eigres = diagonalize_all_kblocks(DFTK.lobpcg_hyper, ham, 6);
println("eigensolve done")
end