influence_function_dipolar.hpp File Reference

#include "config/config.hpp"
#include "p3m/common.hpp"
#include "p3m/for_each_3d.hpp"
#include "p3m/math.hpp"
#include <utils/Vector.hpp>
#include <utils/math/int_pow.hpp>
#include <utils/math/sqr.hpp>
#include <cmath>
#include <cstddef>
#include <functional>
#include <numbers>
#include <vector>

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Functions
template<std::size_t S>
double	G_opt_dipolar (P3MParameters const &params, Utils::Vector3i const &shift, Utils::Vector3i const &d_op)
	Calculate the aliasing sums for the optimal influence function.
template<typename FloatType , std::size_t S>
std::vector< FloatType >	grid_influence_function (P3MParameters const &params, Utils::Vector3i const &n_start, Utils::Vector3i const &n_stop, Utils::Vector3d const &inv_box_l)
	Map influence function over a grid.
double	G_opt_dipolar_self_energy (P3MParameters const &params, Utils::Vector3i const &shift)
template<typename FloatType >
double	grid_influence_function_self_energy (P3MParameters const &params, Utils::Vector3i const &n_start, Utils::Vector3i const &n_stop, std::vector< FloatType > const &g)
	Calculate self-energy of the influence function.

Function Documentation

G_opt_dipolar()

template<std::size_t S>

double G_opt_dipolar	(	P3MParameters const &	params,
		Utils::Vector3i const &	shift,
		Utils::Vector3i const &	d_op
	)

Calculate the aliasing sums for the optimal influence function.

Calculates the aliasing sums in the numerator and denominator of the expression for the optimal influence function (see [22] : 8-22, p. 275).

Template Parameters

S	order (2 for energy, 3 for forces)

Parameters

params	DP3M parameters
shift	shift for a given n-vector
d_op	differential operator for a given n-vector

Returns

The result of the fraction.

Definition at line 55 of file influence_function_dipolar.hpp.

References Utils::Vector< T, N >::broadcast(), for_each_3d(), Utils::Vector< T, N >::norm2(), P3M_BRILLOUIN, params, Utils::product(), math::sinc(), and Utils::sqr().

G_opt_dipolar_self_energy()

double G_opt_dipolar_self_energy ( P3MParameters const &  params, Utils::Vector3i const &  shift  )

inline

Definition at line 153 of file influence_function_dipolar.hpp.

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

Referenced by grid_influence_function_self_energy().

grid_influence_function()

template<typename FloatType , std::size_t S>

std::vector< FloatType > grid_influence_function	(	P3MParameters const &	params,
		Utils::Vector3i const &	n_start,
		Utils::Vector3i const &	n_stop,
		Utils::Vector3d const &	inv_box_l
	)

Map influence function over a grid.

This evaluates the optimal influence function G_opt_dipolar over a regular grid of k vectors, and returns the values as a vector.

Template Parameters

S	Order of the differential operator, e.g. 2 for energy, 3 for force

Parameters

params	DP3M parameters
n_start	Lower left corner of the grid
n_stop	Upper right corner of the grid.
inv_box_l	Inverse box length

Returns

Values of the influence function at regular grid points.

Definition at line 109 of file influence_function_dipolar.hpp.

References for_each_3d(), params, and Utils::product().

grid_influence_function_self_energy()

template<typename FloatType >

double grid_influence_function_self_energy ( P3MParameters const &  params, Utils::Vector3i const &  n_start, Utils::Vector3i const &  n_stop, std::vector< FloatType > const &  g  )

inline

Calculate self-energy of the influence function.

Parameters

params	DP3M parameters
n_start	Lower left corner of the grid
n_stop	Upper right corner of the grid.
g	Energies on the grid.

Returns

Total self-energy.

Definition at line 187 of file influence_function_dipolar.hpp.

References for_each_3d(), G_opt_dipolar_self_energy(), and params.

Referenced by DipolarP3MImpl< FloatType, Architecture >::calc_average_self_energy_k_space().