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Reuse stored projectors in AtomicNonlocal forces #1101

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Reuse stored projectors in AtomicNonlocal forces #1101

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20 changes: 8 additions & 12 deletions src/terms/nonlocal.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -46,7 +46,7 @@ end
(; E, term.ops)
end

@timing "forces: nonlocal" function compute_forces(::TermAtomicNonlocal,
@timing "forces: nonlocal" function compute_forces(term::TermAtomicNonlocal,
basis::PlaneWaveBasis{TT}, ψ, occupation;
kwargs...) where {TT}
T = promote_type(TT, real(eltype(ψ[1])))
Expand All @@ -62,31 +62,25 @@ end
# P(G) = form_factor(G) * structure_factor(G).
forces = Vec3{T}[zero(Vec3{T}) for _ = 1:length(model.positions)]

group_offset = 0 # offset for the projection vectors from the TermAtomicNonlocal
for group in psp_groups
element = model.atoms[first(group)]

C = to_device(basis.architecture, build_projection_coefficients(T, element.psp))
for (ik, kpt) in enumerate(basis.kpoints)
# We compute the forces from the irreductible BZ; they are symmetrized later.
G_plus_k_cart = to_cpu(Gplusk_vectors_cart(basis, kpt))
G_plus_k = Gplusk_vectors(basis, kpt)
occupationk = to_cpu(occupation[ik])
form_factors = to_device(basis.architecture,
build_projector_form_factors(element.psp, G_plus_k_cart))

# Pre-allocation of large arrays (Noticable performance improvements on
# CPU and GPU here)
δHψk = similar(ψ[ik])
P = similar(form_factors)
dPdR = similar(form_factors)
twoπp = similar(form_factors, length(G_plus_k))
structure_factors = similar(form_factors, length(G_plus_k))
dPdR = similar(term.ops[ik].P, length(G_plus_k), count_n_proj(element.psp))
twoπp = similar(dPdR, length(G_plus_k))

offset = group_offset
for idx in group
r = model.positions[idx]
map!(p -> cis2pi(-dot(p, r)), structure_factors, G_plus_k)
P .= structure_factors .* form_factors ./ sqrt(unit_cell_volume)

P = @view term.ops[ik].P[:, offset + 1:offset + count_n_proj(element.psp)]
forces[idx] += map(1:3) do α
map!(p -> -2π*im*p[α], twoπp, G_plus_k)
dPdR .= twoπp .* P
Expand All @@ -95,8 +89,10 @@ end
2real(dot(ψ[ik][:, iband], δHψk[:, iband]))
for iband=1:size(ψ[ik], 2))
end # α
offset += count_n_proj(element.psp)
end # r
end # kpt
group_offset += count_n_proj(element.psp) * length(group)
end # group

mpi_sum!(forces, basis.comm_kpts)
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