#include <p3m_heffte.hpp>

Inheritance diagram for CoulombP3MHeffte< FloatType, Architecture, FFTConfig >:

Collaboration diagram for CoulombP3MHeffte< FloatType, Architecture, FFTConfig >:

Public Types
using	CoulombP3MStateClass = CoulombP3MState< FloatType, FFTConfig >

Public Member Functions
	~CoulombP3MHeffte () override=default

	CoulombP3MHeffte (std::unique_ptr< CoulombP3MStateClass > &&p3m_state, TuningParameters tuning_params, double prefactor)

void	init () override

void	tune () override

void	count_charged_particles () override

void	count_charged_particles_elc (std::size_t n, double sum_q2, double square_sum_q) override

void	adapt_epsilon_elc () override

bool	is_tuned () const noexcept override

bool	is_gpu () const noexcept override

bool	is_double_precision () const noexcept override

void	on_activation () override

double	long_range_energy (ParticleRange const &particles) override

void	add_long_range_forces (ParticleRange const &particles) override

Utils::Vector9d	long_range_pressure (ParticleRange const &particles) override

void	charge_assign (ParticleRange const &particles) override

void	assign_charge (double q, Utils::Vector3d const &real_pos, bool skip_cache) override

void	prepare_fft_mesh (bool reset_weights) override

Public Member Functions inherited from CoulombP3M
	CoulombP3M (P3MParameters const &p3m_params)

virtual	~CoulombP3M ()=default

void	on_boxl_change ()
	Recalculate all box-length-dependent parameters.

void	on_node_grid_change () const

void	on_periodicity_change () const

void	on_cell_structure_change ()

void	sanity_checks () const

Utils::Vector3d	pair_force (double q1q2, Utils::Vector3d const &d, double dist) const
	Calculate real-space contribution of p3m Coulomb pair forces.

double	pair_energy (double q1q2, double dist) const
	Calculate real-space contribution of Coulomb pair energy.

Public Member Functions inherited from Coulomb::Actor< CoulombP3M >
void	set_prefactor (double new_prefactor)

void	sanity_checks_charge_neutrality () const

Public Member Functions inherited from System::Leaf< Class >
void	bind_system (std::shared_ptr< System > const &system)

void	detach_system (std::shared_ptr< System > const &system)

Public Attributes
CoulombP3MStateClass &	p3m
	Coulomb P3M parameters.

Public Attributes inherited from CoulombP3M
P3MParameters const &	p3m_params

Public Attributes inherited from Coulomb::Actor< CoulombP3M >
double	prefactor
	Electrostatics prefactor.

double	charge_neutrality_tolerance
	Relative tolerance for the charge excess during neutrality checks.

Protected Member Functions
double	long_range_kernel (bool force_flag, bool energy_flag, ParticleRange const &particles)
	Compute the k-space part of forces and energies.

void	calc_influence_function_force () override
	Calculate the optimal influence function of [23].

void	calc_influence_function_energy () override
	Calculate the influence function optimized for the energy and the self energy correction.

void	scaleby_box_l () override

void	init_cpu_kernels ()

void	init_gpu_kernels ()

void	add_long_range_forces_gpu (ParticleRange const &particles)

void	request_gpu () const

Protected Member Functions inherited from CoulombP3M
void	sanity_checks_boxl () const
	Checks for correctness of the k-space cutoff.

void	sanity_checks_periodicity () const

void	sanity_checks_cell_structure () const

Protected Member Functions inherited from System::Leaf< Class >
auto &	get_system ()

auto &	get_system () const

Protected Attributes
std::shared_ptr< P3MGpuParams >	m_gpu_data = nullptr

Protected Attributes inherited from System::Leaf< Class >
std::weak_ptr< System >	m_system

Additional Inherited Members
Static Public Attributes inherited from Coulomb::Actor< CoulombP3M >
static auto constexpr	charge_neutrality_tolerance_default

Detailed Description

template<typename FloatType, Arch Architecture, class FFTConfig>
struct CoulombP3MHeffte< FloatType, Architecture, FFTConfig >

Definition at line 105 of file p3m_heffte.hpp.

Member Typedef Documentation

◆ CoulombP3MStateClass

template<typename FloatType , Arch Architecture, class FFTConfig >

using CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::CoulombP3MStateClass = CoulombP3MState<FloatType, FFTConfig>

Definition at line 108 of file p3m_heffte.hpp.

Constructor & Destructor Documentation

◆ ~CoulombP3MHeffte()

template<typename FloatType , Arch Architecture, class FFTConfig >

CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::~CoulombP3MHeffte ( )

overridedefault

◆ CoulombP3MHeffte()

template<typename FloatType , Arch Architecture, class FFTConfig >

CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::CoulombP3MHeffte	(	std::unique_ptr< CoulombP3MStateClass > &&	p3m_state,
		TuningParameters	tuning_params,
		double	prefactor
	)

inline

Definition at line 130 of file p3m_heffte.hpp.

References CoulombP3MState< FloatType, FFTConfig >::init_labels(), CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::p3m, P3MStateCommon< FloatType >::params, Coulomb::Actor< CoulombP3M >::prefactor, Coulomb::Actor< CoulombP3M >::set_prefactor(), stream, TuningParameters::timings, and P3MParameters::tuning.

Member Function Documentation

◆ adapt_epsilon_elc()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::adapt_epsilon_elc ( )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 167 of file p3m_heffte.hpp.

References P3MParameters::epsilon, CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::p3m, P3M_EPSILON_METALLIC, and P3MStateCommon< FloatType >::params.

◆ add_long_range_forces()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces ( ParticleRange const & particles )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 200 of file p3m_heffte.hpp.

References CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces_gpu(), CPU, CUDA, CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_kernel(), and stream.

◆ add_long_range_forces_gpu()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces_gpu ( ParticleRange const & particles )

protected

Definition at line 1176 of file p3m_heffte.impl.hpp.

References CUDA, System::System::gpu, System::System::has_npt_enabled(), System::System::npt_add_virial_contribution(), p3m_gpu_add_farfield_force(), stream, and this_node.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces().

◆ assign_charge()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::assign_charge	(	double	q,
		Utils::Vector3d const &	real_pos,
		bool	skip_cache
	)

overridevirtual

Implements CoulombP3M.

Definition at line 441 of file p3m_heffte.impl.hpp.

References stream.

◆ calc_influence_function_energy()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::calc_influence_function_energy ( )

overrideprotectedvirtual

Calculate the influence function optimized for the energy and the self energy correction.

Implements CoulombP3M.

Definition at line 182 of file p3m_heffte.impl.hpp.

References System::System::box_geo, grid_influence_function(), P3M_BRILLOUIN, and stream.

◆ calc_influence_function_force()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::calc_influence_function_force ( )

overrideprotectedvirtual

Calculate the optimal influence function of [23].

(optimised for force calculations)

Each node calculates only the values for its domain in k-space.

See also: [23] eq. 8-22 (p. 275). Note the somewhat different convention for the prefactors, which is described in [11] [12].

Implements CoulombP3M.

Definition at line 165 of file p3m_heffte.impl.hpp.

References System::System::box_geo, grid_influence_function(), P3M_BRILLOUIN, and stream.

◆ charge_assign()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::charge_assign ( ParticleRange const & particles )

overridevirtual

Implements CoulombP3M.

Definition at line 424 of file p3m_heffte.impl.hpp.

References ParticlePropertyRange::charge_range(), ParticlePropertyRange::pos_range(), and stream.

◆ count_charged_particles()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::count_charged_particles ( )

overridevirtual

Implements CoulombP3M.

Definition at line 125 of file p3m_heffte.impl.hpp.

References comm_cart, reduce_over_local_particles(), Utils::sqr(), and stream.

◆ count_charged_particles_elc()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::count_charged_particles_elc	(	std::size_t	n,
		double	sum_q2,
		double	square_sum_q
	)

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 161 of file p3m_heffte.hpp.

References CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::p3m, CoulombP3MState< FloatType, FFTConfig >::square_sum_q, CoulombP3MState< FloatType, FFTConfig >::sum_q2, and CoulombP3MState< FloatType, FFTConfig >::sum_qpart.

◆ init()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init ( )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 149 of file p3m_heffte.hpp.

References CPU, CUDA, CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init_cpu_kernels(), CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init_gpu_kernels(), and stream.

◆ init_cpu_kernels()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init_cpu_kernels ( )

protected

Definition at line 299 of file p3m_heffte.impl.hpp.

References Utils::Vector< T, N >::broadcast(), comm_cart, communicator, Communicator::node_grid, p3m_max_cao, p3m_min_cao, Utils::product(), and stream.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init(), and CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation().

◆ init_gpu_kernels()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init_gpu_kernels ( )

protected

Definition at line 1200 of file p3m_heffte.impl.hpp.

References P3MParameters::alpha, P3MParameters::cao, CUDA, P3MParameters::mesh, p3m_gpu_init(), P3MStateCommon< FloatType >::params, and stream.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init().

◆ is_double_precision()

template<typename FloatType , Arch Architecture, class FFTConfig >

bool CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::is_double_precision ( ) const

inlineoverridevirtualnoexcept

Implements CoulombP3M.

Definition at line 175 of file p3m_heffte.hpp.

◆ is_gpu()

template<typename FloatType , Arch Architecture, class FFTConfig >

bool CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::is_gpu ( ) const

inlineoverridevirtualnoexcept

Implements CoulombP3M.

Definition at line 172 of file p3m_heffte.hpp.

References CPU, and stream.

◆ is_tuned()

template<typename FloatType , Arch Architecture, class FFTConfig >

bool CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::is_tuned ( ) const

inlineoverridevirtualnoexcept

Implements CoulombP3M.

Definition at line 171 of file p3m_heffte.hpp.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation().

◆ long_range_energy()

template<typename FloatType , Arch Architecture, class FFTConfig >

double CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_energy ( ParticleRange const & particles )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 196 of file p3m_heffte.hpp.

References CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_kernel().

◆ long_range_kernel()

template<typename FloatType , Arch Architecture, class FFTConfig >

double CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_kernel	(	bool	force_flag,
		bool	energy_flag,
		ParticleRange const &	particles
	)

protected

Compute the k-space part of forces and energies.

Definition at line 691 of file p3m_heffte.impl.hpp.

References Utils::Vector< T, N >::broadcast(), calc_dipole_moment(), charge_assign(), ParticlePropertyRange::charge_range(), comm_cart, ParticlePropertyRange::force_range(), kokkos_parallel_range_for(), System::System::npt_add_virial_contribution(), P3M_EPSILON_METALLIC, Utils::sqr(), stream, this_node, and ParticlePropertyRange::unfolded_pos_range().

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces(), and CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_energy().

◆ long_range_pressure()

template<typename FloatType , Arch Architecture, class FFTConfig >

Utils::Vector9d CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_pressure ( ParticleRange const & particles )

overridevirtual

Calculate the long range electrostatics part of the pressure tensor. This is part \(\Pi_{\textrm{dir}, \alpha, \beta}\) eq. (2.6) in [18]. The part \(\Pi_{\textrm{corr}, \alpha, \beta}\) eq. (2.8) is not present here since M is the empty set in our simulations.

Implements CoulombP3M.

Definition at line 621 of file p3m_heffte.impl.hpp.

References System::System::box_geo, Utils::Vector< T, N >::broadcast(), charge_assign(), Utils::sqr(), and stream.

◆ on_activation()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation ( )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 179 of file p3m_heffte.hpp.

References CUDA, CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::init_cpu_kernels(), CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::is_tuned(), CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::request_gpu(), CoulombP3M::sanity_checks(), stream, and CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::tune().

◆ prepare_fft_mesh()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::prepare_fft_mesh ( bool reset_weights )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 216 of file p3m_heffte.hpp.

References P3MParameters::cao, CoulombP3MState< FloatType, FFTConfig >::inter_weights, P3MStateCommon< FloatType >::local_mesh, CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::p3m, P3MStateCommon< FloatType >::params, p3m_interpolation_cache::reset(), CoulombP3MState< FloatType, FFTConfig >::rs_charge_density, CoulombP3MState< FloatType, FFTConfig >::rs_charge_density_kokkos, P3MLocalMesh::size, and stream.

◆ request_gpu()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::request_gpu ( ) const

protected

Definition at line 1213 of file p3m_heffte.impl.hpp.

References CUDA, GpuParticleData::enable_property(), GpuParticleData::prop::force, System::System::gpu, GpuParticleData::prop::pos, GpuParticleData::prop::q, and stream.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation().

◆ scaleby_box_l()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::scaleby_box_l ( )

overrideprotectedvirtual

Implements CoulombP3M.

Definition at line 1162 of file p3m_heffte.impl.hpp.

References P3MParameters::alpha, P3MParameters::alpha_L, System::System::box_geo, comm_cart, CoulombP3MState< FloatType, FFTConfig >::halo_comm, P3MStateCommon< FloatType >::local_mesh, P3MStateCommon< FloatType >::params, P3MParameters::r_cut, P3MParameters::r_cut_iL, P3MParameters::recalc_a_ai_cao_cut(), and P3MLocalMesh::recalc_ld_pos().

◆ tune()

template<typename FloatType , Arch Architecture, class FFTConfig >

void CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::tune ( )

overridevirtual

Implements CoulombP3M.

Definition at line 1072 of file p3m_heffte.impl.hpp.

References P3MParameters::alpha, P3MParameters::alpha_L, P3MStateCommon< FloatType >::params, P3MParameters::r_cut, P3MParameters::r_cut_iL, stream, CoulombP3MState< FloatType, FFTConfig >::sum_qpart, and P3MParameters::tuning.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation().

Member Data Documentation

◆ m_gpu_data

template<typename FloatType , Arch Architecture, class FFTConfig >

std::shared_ptr<P3MGpuParams> CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::m_gpu_data = nullptr

protected

Definition at line 242 of file p3m_heffte.hpp.

◆ p3m

template<typename FloatType , Arch Architecture, class FFTConfig >

CoulombP3MStateClass& CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::p3m

Coulomb P3M parameters.

Definition at line 110 of file p3m_heffte.hpp.

Referenced by CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::adapt_epsilon_elc(), CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::CoulombP3MHeffte(), CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::count_charged_particles_elc(), and CoulombP3MHeffte< FloatType, Architecture, FFTConfig >::prepare_fft_mesh().

The documentation for this struct was generated from the following files:

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ CoulombP3MStateClass

Constructor & Destructor Documentation

◆ ~CoulombP3MHeffte()

◆ CoulombP3MHeffte()

Member Function Documentation

◆ adapt_epsilon_elc()

◆ add_long_range_forces()

◆ add_long_range_forces_gpu()

◆ assign_charge()

◆ calc_influence_function_energy()

◆ calc_influence_function_force()

◆ charge_assign()

◆ count_charged_particles()

◆ count_charged_particles_elc()

◆ init()

◆ init_cpu_kernels()

◆ init_gpu_kernels()

◆ is_double_precision()

◆ is_gpu()

◆ is_tuned()

◆ long_range_energy()

◆ long_range_kernel()

◆ long_range_pressure()

◆ on_activation()

◆ prepare_fft_mesh()

◆ request_gpu()

◆ scaleby_box_l()

◆ tune()

Member Data Documentation

◆ m_gpu_data

◆ p3m