#include <p3m.impl.hpp>

Inheritance diagram for CoulombP3MImpl< FloatType, Architecture >:

Collaboration diagram for CoulombP3MImpl< FloatType, Architecture >:

Public Member Functions
	~CoulombP3MImpl () override=default

	CoulombP3MImpl (std::unique_ptr< p3m_data_struct_coulomb< FloatType > > &&p3m_handle, double prefactor, int tune_timings, bool tune_verbose, bool check_complex_residuals)

void	init () override

void	tune () override

void	count_charged_particles () override

void	count_charged_particles_elc (int 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
p3m_data_struct_coulomb< FloatType > &	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 [22].

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_node_grid () const

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>
struct CoulombP3MImpl< FloatType, Architecture >

Definition at line 62 of file p3m.impl.hpp.

Constructor & Destructor Documentation

◆ ~CoulombP3MImpl()

template<typename FloatType , Arch Architecture>

CoulombP3MImpl< FloatType, Architecture >::~CoulombP3MImpl ( )

overridedefault

◆ CoulombP3MImpl()

template<typename FloatType , Arch Architecture>

CoulombP3MImpl< FloatType, Architecture >::CoulombP3MImpl	(	std::unique_ptr< p3m_data_struct_coulomb< FloatType > > &&	p3m_handle,
		double	prefactor,
		int	tune_timings,
		bool	tune_verbose,
		bool	check_complex_residuals
	)

inline

Definition at line 77 of file p3m.impl.hpp.

References CoulombP3MImpl< FloatType, Architecture >::p3m, Coulomb::Actor< CoulombP3M >::prefactor, and Coulomb::Actor< CoulombP3M >::set_prefactor().

Member Function Documentation

◆ adapt_epsilon_elc()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::adapt_epsilon_elc ( )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 112 of file p3m.impl.hpp.

References CoulombP3MImpl< FloatType, Architecture >::p3m, and P3M_EPSILON_METALLIC.

◆ add_long_range_forces()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::add_long_range_forces ( ParticleRange const & particles )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 145 of file p3m.impl.hpp.

References CoulombP3MImpl< FloatType, Architecture >::add_long_range_forces_gpu(), CPU, GPU, and CoulombP3MImpl< FloatType, Architecture >::long_range_kernel().

◆ add_long_range_forces_gpu()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::add_long_range_forces_gpu ( ParticleRange const & particles )

protected

Definition at line 869 of file p3m.cpp.

References GPU, System::System::gpu, INTEG_METHOD_NPT_ISO, npt_add_virial_contribution(), p3m_gpu_add_farfield_force(), System::System::propagation, and this_node.

Referenced by CoulombP3MImpl< FloatType, Architecture >::add_long_range_forces().

◆ assign_charge()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::assign_charge	(	double	q,
		Utils::Vector3d const &	real_pos,
		bool	skip_cache
	)

overridevirtual

Implements CoulombP3M.

Definition at line 333 of file p3m.cpp.

◆ calc_influence_function_energy()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::calc_influence_function_energy ( )

overrideprotectedvirtual

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

Implements CoulombP3M.

Definition at line 138 of file p3m.cpp.

◆ calc_influence_function_force()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::calc_influence_function_force ( )

overrideprotectedvirtual

Calculate the optimal influence function of [22].

(optimised for force calculations)

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

See also: [22] eq. 8-22 (p. 275). Note the somewhat different convention for the prefactors, which is described in [10] [11].

Implements CoulombP3M.

Definition at line 127 of file p3m.cpp.

◆ charge_assign()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::charge_assign ( ParticleRange const & particles )

overridevirtual

Implements CoulombP3M.

Definition at line 321 of file p3m.cpp.

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

◆ count_charged_particles()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::count_charged_particles ( )

overridevirtual

Implements CoulombP3M.

Definition at line 98 of file p3m.cpp.

References System::System::cell_structure, comm_cart, and Utils::sqr().

◆ count_charged_particles_elc()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::count_charged_particles_elc	(	int	n,
		double	sum_q2,
		double	square_sum_q
	)

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 106 of file p3m.impl.hpp.

References CoulombP3MImpl< FloatType, Architecture >::p3m.

◆ init()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::init ( )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 94 of file p3m.impl.hpp.

References CPU, GPU, CoulombP3MImpl< FloatType, Architecture >::init_cpu_kernels(), and CoulombP3MImpl< FloatType, Architecture >::init_gpu_kernels().

◆ init_cpu_kernels()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::init_cpu_kernels ( )

protected

Definition at line 246 of file p3m.cpp.

References Utils::Vector< T, N >::broadcast().

Referenced by CoulombP3MImpl< FloatType, Architecture >::init(), and CoulombP3MImpl< FloatType, Architecture >::on_activation().

◆ init_gpu_kernels()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::init_gpu_kernels ( )

protected

Definition at line 894 of file p3m.cpp.

References GPU, and p3m_gpu_init().

Referenced by CoulombP3MImpl< FloatType, Architecture >::init().

◆ is_double_precision()

template<typename FloatType , Arch Architecture>

bool CoulombP3MImpl< FloatType, Architecture >::is_double_precision ( ) const

inlineoverridevirtualnoexcept

Implements CoulombP3M.

Definition at line 120 of file p3m.impl.hpp.

◆ is_gpu()

template<typename FloatType , Arch Architecture>

bool CoulombP3MImpl< FloatType, Architecture >::is_gpu ( ) const

inlineoverridevirtualnoexcept

Implements CoulombP3M.

Definition at line 117 of file p3m.impl.hpp.

References GPU.

◆ is_tuned()

template<typename FloatType , Arch Architecture>

bool CoulombP3MImpl< FloatType, Architecture >::is_tuned ( ) const

inlineoverridevirtualnoexcept

Implements CoulombP3M.

Definition at line 116 of file p3m.impl.hpp.

Referenced by CoulombP3MImpl< FloatType, Architecture >::on_activation().

◆ long_range_energy()

template<typename FloatType , Arch Architecture>

double CoulombP3MImpl< FloatType, Architecture >::long_range_energy ( ParticleRange const & particles )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 141 of file p3m.impl.hpp.

References CoulombP3MImpl< FloatType, Architecture >::long_range_kernel().

◆ long_range_kernel()

template<typename FloatType , Arch Architecture>

double CoulombP3MImpl< FloatType, Architecture >::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 452 of file p3m.cpp.

References Utils::Vector< T, N >::broadcast(), calc_dipole_moment(), charge_assign(), ParticlePropertyRange::charge_range(), comm_cart, for_each_3d(), ParticlePropertyRange::force_range(), INTEG_METHOD_NPT_ISO, npt_add_virial_contribution(), P3M_EPSILON_METALLIC, Utils::product(), Utils::sqr(), this_node, and ParticlePropertyRange::unfolded_pos_range().

Referenced by CoulombP3MImpl< FloatType, Architecture >::add_long_range_forces(), and CoulombP3MImpl< FloatType, Architecture >::long_range_energy().

◆ long_range_pressure()

template<typename FloatType , Arch Architecture>

Utils::Vector9d CoulombP3MImpl< FloatType, Architecture >::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 [17]. 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 394 of file p3m.cpp.

References System::System::box_geo, Utils::Vector< T, N >::broadcast(), charge_assign(), for_each_3d(), and Utils::sqr().

◆ on_activation()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::on_activation ( )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 124 of file p3m.impl.hpp.

References GPU, CoulombP3MImpl< FloatType, Architecture >::init_cpu_kernels(), CoulombP3MImpl< FloatType, Architecture >::is_tuned(), CoulombP3MImpl< FloatType, Architecture >::request_gpu(), CoulombP3M::sanity_checks(), and CoulombP3MImpl< FloatType, Architecture >::tune().

◆ prepare_fft_mesh()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::prepare_fft_mesh ( bool reset_weights )

inlineoverridevirtual

Implements CoulombP3M.

Definition at line 161 of file p3m.impl.hpp.

References CoulombP3MImpl< FloatType, Architecture >::p3m.

◆ request_gpu()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::request_gpu ( ) const

protected

Definition at line 907 of file p3m.cpp.

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

Referenced by CoulombP3MImpl< FloatType, Architecture >::on_activation().

◆ scaleby_box_l()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::scaleby_box_l ( )

overrideprotectedvirtual

Implements CoulombP3M.

Definition at line 856 of file p3m.cpp.

References System::System::box_geo.

◆ tune()

template<typename FloatType , Arch Architecture>

void CoulombP3MImpl< FloatType, Architecture >::tune ( )

overridevirtual

Implements CoulombP3M.

Definition at line 758 of file p3m.cpp.

References TuningAlgorithm::determine_cao_limits(), CoulombTuningAlgorithm< FloatType, Architecture >::determine_mesh_limits(), TuningAlgorithm::determine_r_cut_limits(), CoulombTuningAlgorithm< FloatType, Architecture >::setup_logger(), and TuningAlgorithm::tune().

Referenced by CoulombP3MImpl< FloatType, Architecture >::on_activation().

Member Data Documentation

◆ m_gpu_data

template<typename FloatType , Arch Architecture>

std::shared_ptr<P3MGpuParams> CoulombP3MImpl< FloatType, Architecture >::m_gpu_data = nullptr

protected

Definition at line 181 of file p3m.impl.hpp.

◆ p3m

template<typename FloatType , Arch Architecture>

p3m_data_struct_coulomb<FloatType>& CoulombP3MImpl< FloatType, Architecture >::p3m

Coulomb P3M parameters.

Definition at line 66 of file p3m.impl.hpp.

Referenced by CoulombP3MImpl< FloatType, Architecture >::adapt_epsilon_elc(), CoulombP3MImpl< FloatType, Architecture >::CoulombP3MImpl(), CoulombP3MImpl< FloatType, Architecture >::count_charged_particles_elc(), and CoulombP3MImpl< FloatType, Architecture >::prepare_fft_mesh().

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

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ~CoulombP3MImpl()

◆ CoulombP3MImpl()

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