dipolar_direct_sum.cpp File Reference

#include "config/config.hpp"
#include "magnetostatics/dipolar_direct_sum.hpp"
#include "BoxGeometry.hpp"
#include "cells.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "system/System.hpp"
#include <utils/cartesian_product.hpp>
#include <utils/math/sqr.hpp>
#include <utils/mpi/iall_gatherv.hpp>
#include <boost/mpi/collectives.hpp>
#include <boost/mpi/communicator.hpp>
#include <mpi.h>
#include <algorithm>
#include <cassert>
#include <cmath>
#include <iterator>
#include <ranges>
#include <stdexcept>
#include <tuple>
#include <utility>
#include <vector>

Include dependency graph for dipolar_direct_sum.cpp:

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Classes
struct	PosMom
	Position and dipole moment of one particle. More...

Functions
static auto	pair_force (Utils::Vector3d const &d, Utils::Vector3d const &m1, Utils::Vector3d const &m2)
	Pair force of two interacting dipoles.
static auto	pair_potential (Utils::Vector3d const &d, Utils::Vector3d const &m1, Utils::Vector3d const &m2)
	Pair potential for two interacting dipoles.
static auto	dipole_field (Utils::Vector3d const &d, Utils::Vector3d const &m1)
	Dipole field contribution from a particle with dipole moment m1 at a distance d.
template<typename F >
void	for_each_image (Utils::Vector3i const &ncut, F f)
	Call kernel for every 3d index in a sphere around the origin.
template<class InputIterator , class T , class F >
T	image_sum (InputIterator begin, InputIterator end, InputIterator it, bool with_replicas, Utils::Vector3i const &ncut, BoxGeometry const &box_geo, T init, F f)
	Sum over all pairs with periodic images.
static auto	gather_particle_data (BoxGeometry const &box_geo, ParticleRange const &particles)
static auto	get_n_cut (BoxGeometry const &box_geo, int n_replicas)

Function Documentation

dipole_field()

static auto dipole_field ( Utils::Vector3d const &  d, Utils::Vector3d const &  m1  )

static

Dipole field contribution from a particle with dipole moment m1 at a distance d.

Parameters

d	Distance vector.
m1	Dipole moment of one particle.

Returns

Utils::Vector3d containing dipole field components.

Definition at line 115 of file dipolar_direct_sum.cpp.

for_each_image()

template<typename F >

void for_each_image	(	Utils::Vector3i const &	ncut,
		F	f
	)

Call kernel for every 3d index in a sphere around the origin.

This calls a callable for all index-triples that are within ball around the origin with radius |ncut|.

Template Parameters

F

Callable

Parameters

ncut	Limits in the three directions, all non-zero elements have to be the same number.
f	will be called for each index triple within the limits of ncut.

Definition at line 139 of file dipolar_direct_sum.cpp.

References Utils::cartesian_product(), and Utils::Vector< T, N >::norm2().

Referenced by DipolarDirectSum::add_long_range_forces(), and image_sum().

gather_particle_data()

static auto gather_particle_data ( BoxGeometry const &  box_geo, ParticleRange const &  particles  )

static

Definition at line 221 of file dipolar_direct_sum.cpp.

References comm_cart, BoxGeometry::folded_position(), Utils::Mpi::iall_gatherv(), and ParticleRange::size().

Referenced by DipolarDirectSum::add_long_range_forces(), DipolarDirectSum::dipole_field_at_part(), and DipolarDirectSum::long_range_energy().

get_n_cut()

static auto get_n_cut ( BoxGeometry const &  box_geo, int  n_replicas  )

static

Definition at line 261 of file dipolar_direct_sum.cpp.

References BoxGeometry::periodic().

Referenced by DipolarDirectSum::add_long_range_forces(), DipolarDirectSum::dipole_field_at_part(), and DipolarDirectSum::long_range_energy().

image_sum()

template<class InputIterator , class T , class F >

T image_sum	(	InputIterator	begin,
		InputIterator	end,
		InputIterator	it,
		bool	with_replicas,
		Utils::Vector3i const &	ncut,
		BoxGeometry const &	box_geo,
		T	init,
		F	f
	)

Sum over all pairs with periodic images.

This implements the "primed" pair sum, the sum over all pairs between one particles and all other particles, including ncut periodic replicas in each direction. Primed means that in the primary replica the self-interaction is excluded, but not with the other periodic replicas. E.g. a particle does not interact with its self, but does with its periodically shifted versions.

Parameters

begin	Iterator pointing to begin of particle range
end	Iterator pointing past the end of particle range
it	Pointer to particle that is considered
with_replicas	If periodic replicas are to be considered at all. If false, distances are calculated as Euclidean distances, and not using minimum image convention.
ncut	Number of replicas in each direction.
box_geo	Box geometry.
init	Initial value of the sum.
f	Binary operation mapping distance and moment of the interaction partner to the value to be summed up for this pair.

Returns

The total sum.

Definition at line 197 of file dipolar_direct_sum.cpp.

References for_each_image(), BoxGeometry::get_mi_vector(), and BoxGeometry::length().

Referenced by DipolarDirectSum::add_long_range_forces(), DipolarDirectSum::dipole_field_at_part(), and DipolarDirectSum::long_range_energy().

pair_force()

static auto pair_force ( Utils::Vector3d const &  d, Utils::Vector3d const &  m1, Utils::Vector3d const &  m2  )

static

Pair force of two interacting dipoles.

Parameters

d	Distance vector.
m1	Dipole moment of one particle.
m2	Dipole moment of the other particle.

Returns

Resulting force.

Definition at line 62 of file dipolar_direct_sum.cpp.

References Utils::Vector< T, N >::norm2(), and vector_product().

Referenced by DipolarDirectSum::add_long_range_forces().

pair_potential()

static auto pair_potential ( Utils::Vector3d const &  d, Utils::Vector3d const &  m1, Utils::Vector3d const &  m2  )

static

Pair potential for two interacting dipoles.

Parameters

d	Distance vector.
m1	Dipole moment of one particle.
m2	Dipole moment of the other particle.

Returns

Interaction energy.

Definition at line 92 of file dipolar_direct_sum.cpp.