dp3m_heffte.impl.hpp File Reference

#include <config/config.hpp>
#include "magnetostatics/dp3m.hpp"
#include "magnetostatics/dipoles.hpp"
#include "short_range_cabana.hpp"
#include "magnetostatics/dp3m_heffte.hpp"
#include "fft/fft.hpp"
#include "p3m/P3MFFT.hpp"
#include "p3m/TuningAlgorithm.hpp"
#include "p3m/TuningLogger.hpp"
#include "p3m/common.hpp"
#include "p3m/field_layout_helpers.hpp"
#include "p3m/influence_function_dipolar.hpp"
#include "p3m/interpolation.hpp"
#include "p3m/math.hpp"
#include "BoxGeometry.hpp"
#include "LocalBox.hpp"
#include "Particle.hpp"
#include "ParticleRange.hpp"
#include "PropagationMode.hpp"
#include "cell_system/CellStructure.hpp"
#include "cell_system/CellStructureType.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "integrators/Propagation.hpp"
#include "npt.hpp"
#include "system/System.hpp"
#include "tuning.hpp"
#include <utils/Vector.hpp>
#include <utils/integral_parameter.hpp>
#include <utils/math/int_pow.hpp>
#include <utils/math/sqr.hpp>
#include <boost/mpi/collectives/all_reduce.hpp>
#include <boost/mpi/collectives/reduce.hpp>
#include <Kokkos_Core.hpp>
#include <omp.h>
#include <algorithm>
#include <array>
#include <cstddef>
#include <cstdio>
#include <functional>
#include <iterator>
#include <numbers>
#include <optional>
#include <span>
#include <sstream>
#include <stdexcept>
#include <tuple>
#include <utility>
#include <vector>

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Classes
struct	anonymous_namespace{dp3m_heffte.impl.hpp}::AssignDipole< cao >
struct	anonymous_namespace{dp3m_heffte.impl.hpp}::AssignTorques< cao >
struct	anonymous_namespace{dp3m_heffte.impl.hpp}::AssignForcesDip< cao >
class	DipolarTuningAlgorithm< FloatType, Architecture, FFTConfig >

Namespaces
namespace	anonymous_namespace{dp3m_heffte.impl.hpp}

Functions
double	dp3m_k_space_error (double box_size, int mesh, int cao, std::size_t n_c_part, double sum_q2, double alpha_L)
	Calculate the k-space error of dipolar-P3M.
double	dp3m_real_space_error (double box_size, double r_cut_iL, std::size_t n_c_part, double sum_q2, double alpha_L)
	Calculate the value of the errors for the REAL part of the force in terms of the splitting parameter alpha of Ewald.
double	dp3m_rtbisection (double box_size, double r_cut_iL, std::size_t n_c_part, double sum_q2, double x1, double x2, double xacc, double tuned_accuracy)
	Compute the value of alpha through a bisection method.
auto	dp3m_tune_aliasing_sums (Utils::Vector3i const &shift, int mesh, double mesh_i, int cao, double alpha_L_i)
	Tuning dipolar-P3M.

Function Documentation

dp3m_k_space_error()

double dp3m_k_space_error ( double  box_size, int  mesh, int  cao, std::size_t  n_c_part, double  sum_q2, double  alpha_L  )

inline

Calculate the k-space error of dipolar-P3M.

Definition at line 1232 of file dp3m_heffte.impl.hpp.

References Utils::Vector< T, N >::broadcast(), dp3m_tune_aliasing_sums(), for_each_3d(), math::get_analytic_cotangent_sum_kernel(), Utils::product(), round_error_prec, Utils::sqr(), and stream.

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

dp3m_real_space_error()

double dp3m_real_space_error ( double  box_size, double  r_cut_iL, std::size_t  n_c_part, double  sum_q2, double  alpha_L  )

inline

Calculate the value of the errors for the REAL part of the force in terms of the splitting parameter alpha of Ewald.

Based on eq. (33) [48].

Please note that in this more refined approach we don't use eq. (37), but eq. (33) which maintains all the powers in alpha.

Definition at line 1277 of file dp3m_heffte.impl.hpp.

References Utils::sqr(), and stream.

Referenced by DipolarTuningAlgorithm< FloatType, Architecture, FFTConfig >::calculate_accuracy(), and dp3m_rtbisection().

dp3m_rtbisection()

double dp3m_rtbisection	(	double	box_size,
		double	r_cut_iL,
		std::size_t	n_c_part,
		double	sum_q2,
		double	x1,
		double	x2,
		double	xacc,
		double	tuned_accuracy
	)

Compute the value of alpha through a bisection method.

Using bisection, find the root of a function "func-tuned_accuracy/sqrt(2.)" known to lie between x1 and x2.

Based on eq. (33) [48].

The root, returned as rtbis, will be refined until its accuracy is \(\pm\) xacc.

Definition at line 1311 of file dp3m_heffte.impl.hpp.

References dp3m_real_space_error(), and stream.

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

dp3m_tune_aliasing_sums()

auto dp3m_tune_aliasing_sums ( Utils::Vector3i const &  shift, int  mesh, double  mesh_i, int  cao, double  alpha_L_i  )

inline

Tuning dipolar-P3M.

Definition at line 1202 of file dp3m_heffte.impl.hpp.

References Utils::Vector< T, N >::broadcast(), for_each_3d(), P3M_BRILLOUIN, Utils::product(), math::sinc(), Utils::sqr(), and stream.

Referenced by dp3m_k_space_error().