forces_cabana.hpp File Reference

#include <config/config.hpp>
#include "aosoa_pack.hpp"
#include "forces_inline.hpp"
#include "short_range_cabana_helpers.hpp"
#include <utils/Vector.hpp>
#include <Cabana_Core.hpp>
#include <Kokkos_ScatterView.hpp>
#include <cstddef>
#include <memory>
#include <optional>
#include <variant>
#include <vector>

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Classes
struct	ForcesKernel
struct	SpecializedForcesKernel< HasCoulomb >
	Own-the-loop specialization of the non-bonded pair kernel. More...

Functions
CoulombP3M const *	get_toplevel_p3m_solver (Coulomb::Solver const &coulomb)
	The active P3M solver, or nullptr.
ESPRESSO_ATTR_ALWAYS_INLINE Utils::Vector3d	coulomb_pair_force (double q1q2, Utils::Vector3d const &d, double dist, Coulomb::ShortRangeForceKernel::kernel_type const *coulomb_kernel, CoulombP3M const *p3m)
	Real-space charge-charge pair force: the P3M fast path when the solver is (top-level) P3M, the type-erased coulomb kernel otherwise.

Variables
constexpr unsigned	specialized_kernel_pair_mask
	Pair potentials fully handled by SpecializedForcesKernel, i.e.

Function Documentation

coulomb_pair_force()

ESPRESSO_ATTR_ALWAYS_INLINE Utils::Vector3d coulomb_pair_force ( double  q1q2, Utils::Vector3d const &  d, double  dist, Coulomb::ShortRangeForceKernel::kernel_type const *  coulomb_kernel, CoulombP3M const *  p3m  )

inline

Real-space charge-charge pair force: the P3M fast path when the solver is (top-level) P3M, the type-erased coulomb kernel otherwise.

Shared by ForcesKernel and SpecializedForcesKernel so the dispatch cannot drift between them.

Definition at line 63 of file forces_cabana.hpp.

References stream.

Referenced by SpecializedForcesKernel< HasCoulomb >::operator()(), and ForcesKernel::operator()().

get_toplevel_p3m_solver()

CoulombP3M const * get_toplevel_p3m_solver ( Coulomb::Solver const &  coulomb )

inline

The active P3M solver, or nullptr.

Deliberately checks only the top level of the solver variant (unlike get_actor_by_type, which recurses into layer corrections): under ELC the pair force must go through the generic coulomb kernel plus the ELC corrections, not the bare P3M fast path.

Definition at line 47 of file forces_cabana.hpp.

References Coulomb::Solver::impl.

Referenced by create_specialized_verlet_pair_loop(), and ForcesKernel::ForcesKernel().

Variable Documentation

specialized_kernel_pair_mask

constexpr unsigned specialized_kernel_pair_mask

constexpr

Initial value:

=
    pair_potential_bit(PairPotential::LennardJones) |
    pair_potential_bit(PairPotential::WCA) |
    pair_potential_bit(PairPotential::LennardJonesGeneric) |
    pair_potential_bit(PairPotential::SmoothStep) |
    pair_potential_bit(PairPotential::Hertzian) |
    pair_potential_bit(PairPotential::Gaussian) |
    pair_potential_bit(PairPotential::BMHTF) |
    pair_potential_bit(PairPotential::Buckingham) |
    pair_potential_bit(PairPotential::Morse) |
    pair_potential_bit(PairPotential::SoftSphere) |
    pair_potential_bit(PairPotential::Hat) |
    pair_potential_bit(PairPotential::LJCos) |
    pair_potential_bit(PairPotential::LJCos2) |
    pair_potential_bit(PairPotential::Tabulated)

Pair potentials fully handled by SpecializedForcesKernel, i.e.

exactly the central-radial family dispatched through calc_central_radial_force. Potentials with their own branch in ForcesKernel (Gay-Berne, DPD) are deliberately absent, and so is any newly added potential until it is proven compatible – the dispatch gate in forces.cpp rejects any pair mask with a bit outside this allowlist, so new potentials fall back to the generic kernel by default.

Definition at line 371 of file forces_cabana.hpp.

Referenced by create_specialized_verlet_pair_loop().