#include <dp3m_heffte.hpp>

Inheritance diagram for DipolarP3MHeffte< FloatType, Architecture, FFTConfig >:

Collaboration diagram for DipolarP3MHeffte< FloatType, Architecture, FFTConfig >:

Public Types
using	DipolarP3MStateClass = DipolarP3MState< FloatType, FFTConfig >

Public Member Functions
	~DipolarP3MHeffte () override=default

	DipolarP3MHeffte (std::unique_ptr< DipolarP3MStateClass > &&dp3m_state, TuningParameters tuning_params, double prefactor)

void	init () override

void	tune () override

void	count_magnetic_particles () 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 () override

Utils::Vector9d	long_range_pressure () override
	Reciprocal-space virial for the dipolar Ewald/P3M sum.

void	add_long_range_forces () override

void	dipole_assign () override

Public Member Functions inherited from DipolarP3M
	DipolarP3M (P3MParameters const &dp3m_params)

virtual	~DipolarP3M ()=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

ParticleForce	pair_force (double d1d2, Utils::Vector3d const &dip1, Utils::Vector3d const &dip2, Utils::Vector3d &dip_fld_p1, Utils::Vector3d &dip_fld_p2, Utils::Vector3d const &d, double dist, double dist2) const
	Calculate real-space contribution of p3m dipolar pair forces and torques.

double	pair_energy (Utils::Vector3d const &dip1, Utils::Vector3d const &dip2, Utils::Vector3d const &d, double dist, double dist2) const
	Calculate real-space contribution of dipolar pair energy.

Public Member Functions inherited from Dipoles::Actor< DipolarP3M >
void	set_prefactor (double new_prefactor)

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
DipolarP3MStateClass &	dp3m
	Dipolar P3M parameters.

Public Attributes inherited from DipolarP3M
P3MParameters const &	dp3m_params

Public Attributes inherited from Dipoles::Actor< DipolarP3M >
double	prefactor
	Magnetostatics prefactor.

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

double	calc_average_self_energy_k_space () const override

void	calc_energy_correction () override

void	calc_influence_function_force () override

void	calc_influence_function_energy () override

double	calc_surface_term (bool force_flag, bool energy_flag) override

void	init_cpu_kernels ()

void	scaleby_box_l () override

void	npt_add_virial_contribution (double virial) const override

Protected Member Functions inherited from DipolarP3M
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

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

Detailed Description

template<typename FloatType, Arch Architecture, class FFTConfig>
struct DipolarP3MHeffte< FloatType, Architecture, FFTConfig >

Definition at line 166 of file dp3m_heffte.hpp.

Member Typedef Documentation

◆ DipolarP3MStateClass

template<typename FloatType , Arch Architecture, class FFTConfig >

using DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::DipolarP3MStateClass = DipolarP3MState<FloatType, FFTConfig>

Definition at line 173 of file dp3m_heffte.hpp.

Constructor & Destructor Documentation

◆ ~DipolarP3MHeffte()

template<typename FloatType , Arch Architecture, class FFTConfig >

DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::~DipolarP3MHeffte ( )

overridedefault

◆ DipolarP3MHeffte()

template<typename FloatType , Arch Architecture, class FFTConfig >

DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::DipolarP3MHeffte	(	std::unique_ptr< DipolarP3MStateClass > &&	dp3m_state,
		TuningParameters	tuning_params,
		double	prefactor
	)

inline

Definition at line 186 of file dp3m_heffte.hpp.

References Utils::Vector< T, N >::broadcast(), DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::dp3m, DipolarP3MState< FloatType, FFTConfig >::init_labels(), P3MParameters::mesh, P3MStateCommon< FloatType, Architecture >::params, Dipoles::Actor< DipolarP3M >::prefactor, Dipoles::Actor< DipolarP3M >::set_prefactor(), stream, TuningParameters::timings, and P3MParameters::tuning.

Member Function Documentation

◆ add_long_range_forces()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces ( )

inlineoverridevirtual

Implements DipolarP3M.

Definition at line 229 of file dp3m_heffte.hpp.

References CPU, DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_kernel(), and stream.

◆ calc_average_self_energy_k_space()

template<typename FloatType , Arch Architecture, class FFTConfig >

double DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::calc_average_self_energy_k_space ( ) const

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 133 of file dp3m_heffte.impl.hpp.

References System::System::box_geo, comm_cart, and stream.

◆ calc_energy_correction()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::calc_energy_correction ( )

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 1504 of file dp3m_heffte.impl.hpp.

References P3MParameters::alpha_L, System::System::box_geo, DipolarP3MState< FloatType, FFTConfig >::energy_correction, P3MStateCommon< FloatType, Architecture >::params, stream, and DipolarP3MState< FloatType, FFTConfig >::sum_mu2.

◆ calc_influence_function_energy()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::calc_influence_function_energy ( )

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 1102 of file dp3m_heffte.impl.hpp.

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

◆ calc_influence_function_force()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::calc_influence_function_force ( )

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 1077 of file dp3m_heffte.impl.hpp.

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

◆ calc_surface_term()

template<typename FloatType , Arch Architecture, class FFTConfig >

double DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::calc_surface_term	(	bool	force_flag,
		bool	energy_flag
	)

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 1003 of file dp3m_heffte.impl.hpp.

References comm_cart, ParticleRange::size(), and stream.

◆ count_magnetic_particles()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::count_magnetic_particles ( )

overridevirtual

Implements DipolarP3M.

Definition at line 101 of file dp3m_heffte.impl.hpp.

References System::System::cell_structure, comm_cart, and stream.

◆ dipole_assign()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::dipole_assign ( )

overridevirtual

Implements DipolarP3M.

Definition at line 232 of file dp3m_heffte.impl.hpp.

◆ init()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::init ( )

inlineoverridevirtual

Implements DipolarP3M.

Definition at line 204 of file dp3m_heffte.hpp.

References CPU, DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::init_cpu_kernels(), and stream.

◆ init_cpu_kernels()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::init_cpu_kernels ( )

protected

Definition at line 147 of file dp3m_heffte.impl.hpp.

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

Referenced by DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::init().

◆ is_double_precision()

template<typename FloatType , Arch Architecture, class FFTConfig >

bool DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::is_double_precision ( ) const

inlineoverridevirtualnoexcept

Implements DipolarP3M.

Definition at line 216 of file dp3m_heffte.hpp.

◆ is_gpu()

template<typename FloatType , Arch Architecture, class FFTConfig >

bool DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::is_gpu ( ) const

inlineoverridevirtualnoexcept

Implements DipolarP3M.

Definition at line 213 of file dp3m_heffte.hpp.

References CPU, and stream.

◆ is_tuned()

template<typename FloatType , Arch Architecture, class FFTConfig >

bool DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::is_tuned ( ) const

inlineoverridevirtualnoexcept

Implements DipolarP3M.

Definition at line 212 of file dp3m_heffte.hpp.

◆ long_range_energy()

template<typename FloatType , Arch Architecture, class FFTConfig >

double DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_energy ( )

inlineoverridevirtual

Implements DipolarP3M.

Definition at line 225 of file dp3m_heffte.hpp.

References DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_kernel().

◆ long_range_kernel()

template<typename FloatType , Arch Architecture, class FFTConfig >

double DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_kernel	(	bool	force_flag,
		bool	energy_flag
	)

protected

Compute the k-space part of forces and energies.

Definition at line 489 of file dp3m_heffte.impl.hpp.

References Utils::Vector< T, N >::broadcast(), comm_cart, extract_block_into(), for_each_3d(), Utils::integral_parameter(), p3m_max_cao, p3m_min_cao, pad_with_zeros_discard_imag_into(), Utils::product(), Utils::ROW_MAJOR, Utils::sqr(), stream, and this_node.

Referenced by DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::add_long_range_forces(), and DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_energy().

◆ long_range_pressure()

template<typename FloatType , Arch Architecture, class FFTConfig >

Utils::Vector9d DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::long_range_pressure ( )

overridevirtual

Reciprocal-space virial for the dipolar Ewald/P3M sum.

Obtained via the same Nose-Klein strain-derivative method used for the Coulomb case ([19] eq. (2.7), \(\Pi_{\textrm{rec}, \alpha, \beta}\)), applied to the dipolar structure factor \(Q(\vec k) = \vec M(\vec k)\cdot\vec k\) with \(\vec M(\vec k) = \sum_j \vec \mu_j \exp(i\vec k\cdot\vec r_j)\). Unlike the charge structure factor, \(Q(\vec k)\) depends on \(\vec k\) explicitly (not only through the phase factor), which produces an extra cross term beyond the charge-case \(k_a k_b\) envelope. This cross term is generally asymmetric in \((a,b)\): its symmetric half, \(k_a\Re[M_b Q^*] + k_b\Re[M_a Q^*]\), is the dipole-dipole reciprocal-space pressure tensor eq. (46) in [2] (their \(\vec h\), \(\kappa\) correspond to \(\vec k\), \(\alpha\) here), which only ever reports that symmetrized form. The remaining antisymmetric half is not in that reference – it is the reciprocal-space image of the same dipole-dipole torque that already makes the real-space virial asymmetric (see DipolarDirectSum::long_range_pressure and DipolarP3M::pair_force), derived here by differentiating the reciprocal energy directly (via the strain parametrization \(H(\varepsilon)=LI+\varepsilon E_{ab}\)) instead of presupposing a symmetric result.

Care is needed with the index convention: probing the strain component \(\varepsilon_{ab}\) (i.e. \(H(\varepsilon)=LI+\varepsilon E_{ab}\)) yields \(-\partial U/\partial\varepsilon_{ab} = r_b F_a\) for a pair separation \(\vec r\) and force \(\vec F\) – the transpose of the \(r_a F_b\) (d (x) f) convention used by the real-space term and by DipolarDirectSum::long_range_pressure. Concretely, differentiating \(Q(\vec k)=\vec k\cdot\vec M\) gives a cross-term contribution to \(-\partial U/\partial\varepsilon_{ab}\) proportional to \(k_a\Re[M_bQ^*]\); to match the \(r_aF_b\) convention, this must be stored as the \((b,a)\) tensor component, i.e. \(\Pi_{ab}\) gets cross term \(2k_b\Re[M_aQ^*]\) (indices swapped relative to the strain probe that produced it).

Implements DipolarP3M.

Definition at line 391 of file dp3m_heffte.impl.hpp.

References Utils::Vector< T, N >::broadcast(), for_each_3d(), Utils::product(), Utils::sqr(), and stream.

◆ npt_add_virial_contribution()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::npt_add_virial_contribution ( double virial ) const

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 1516 of file dp3m_heffte.impl.hpp.

References System::System::npt_add_virial_contribution(), and stream.

◆ on_activation()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation ( )

inlineoverridevirtual

Implements DipolarP3M.

Definition at line 220 of file dp3m_heffte.hpp.

References DipolarP3M::sanity_checks(), and DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::tune().

◆ scaleby_box_l()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::scaleby_box_l ( )

overrideprotectedvirtual

Implements DipolarP3M.

Definition at line 1485 of file dp3m_heffte.impl.hpp.

References P3MParameters::alpha, P3MParameters::alpha_L, System::System::box_geo, comm_cart, DipolarP3MState< FloatType, FFTConfig >::energy_correction, DipolarP3MState< FloatType, FFTConfig >::halo_comm, DipolarP3MState< FloatType, FFTConfig >::heffte, P3MStateCommon< FloatType, Architecture >::local_mesh, P3MStateCommon< FloatType, Architecture >::params, P3MParameters::r_cut, P3MParameters::r_cut_iL, P3MParameters::recalc_a_ai_cao_cut(), P3MLocalMesh::recalc_ld_pos(), and DipolarP3MState< FloatType, FFTConfig >::world_size.

◆ tune()

template<typename FloatType , Arch Architecture, class FFTConfig >

void DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::tune ( )

overridevirtual

Implements DipolarP3M.

Definition at line 1249 of file dp3m_heffte.impl.hpp.

References P3MParameters::alpha, P3MParameters::alpha_L, count_magnetic_particles(), P3MStateCommon< FloatType, Architecture >::params, P3MParameters::r_cut, P3MParameters::r_cut_iL, stream, DipolarP3MState< FloatType, FFTConfig >::sum_dip_part, and P3MParameters::tuning.

Referenced by DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::on_activation().

Member Data Documentation

◆ dp3m

template<typename FloatType , Arch Architecture, class FFTConfig >

DipolarP3MStateClass& DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::dp3m

Dipolar P3M parameters.

Definition at line 175 of file dp3m_heffte.hpp.

Referenced by DipolarP3MHeffte< FloatType, Architecture, FFTConfig >::DipolarP3MHeffte().

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

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ DipolarP3MStateClass

Constructor & Destructor Documentation

◆ ~DipolarP3MHeffte()

◆ DipolarP3MHeffte()

Member Function Documentation

◆ add_long_range_forces()

◆ calc_average_self_energy_k_space()

◆ calc_energy_correction()

◆ calc_influence_function_energy()

◆ calc_influence_function_force()

◆ calc_surface_term()

◆ count_magnetic_particles()

◆ dipole_assign()

◆ init()

◆ init_cpu_kernels()

◆ is_double_precision()

◆ is_gpu()

◆ is_tuned()

◆ long_range_energy()

◆ long_range_kernel()

◆ long_range_pressure()

◆ npt_add_virial_contribution()

◆ on_activation()

◆ scaleby_box_l()

◆ tune()

Member Data Documentation

◆ dp3m