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revoke 4pi in pseudopotential #26

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Merged
szabo137 merged 1 commit into from
Jan 25, 2026
Merged

revoke 4pi in pseudopotential #26

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6 changes: 4 additions & 2 deletions src/electron_system/interacting/screening/impl.jl
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Expand Up @@ -18,10 +18,12 @@ Represents the bare Coulomb pseudo potential: V(q) = e² / q².
"""
struct CoulombPseudoPotential <: AbstractPseudoPotential end

# TODO: insert 4pi!
# NOTE: in the literature, usually here there is a 4pi, which comes from the vacuum
# permittivity eps_0 = 1/4pi in atomic units. In natural units used here, eps_0=1.
# This also aligns with the definition of the DSF (see, e.g., PHYSICAL REVIEW E 78, 026411 2008)
function _compute(::CoulombPseudoPotential, om_q::NTuple{2, T}) where {T <: Real}
om, q = om_q
return 4 * pi * ELEMENTARY_CHARGE_SQUARED / q^2
return ELEMENTARY_CHARGE_SQUARED / q^2
end

### screening
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2 changes: 1 addition & 1 deletion test/electron_system/screening.jl
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Expand Up @@ -80,7 +80,7 @@ APPROXS = [NoApprox(), NonDegenerated(), Degenerated()]
pseudo_potential(scr, (om, q)),
)

@test isapprox(pseudo_potential(scr, (om, q)), 4 * pi * ELEMENTARY_CHARGE_SQUARED / q^2)
@test isapprox(pseudo_potential(scr, (om, q)), ELEMENTARY_CHARGE_SQUARED / q^2)

@test isapprox(local_field_correction(scr, (om, q)), zero(om))
end
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