#include <SolidHarmonicsExpansion.h>

Public Member Functions
	SolidHarmonicsExpansion (int order, bool initializeToZero=true)

	SolidHarmonicsExpansion (const SolidHarmonicsExpansion &rhs)

virtual	~SolidHarmonicsExpansion ()

SolidHarmonicsExpansion &	operator= (SolidHarmonicsExpansion RHS)

SolidHarmonicsExpansion &	operator+= (const SolidHarmonicsExpansion &RHS)

SolidHarmonicsExpansion &	operator*= (double scalar)

void	clear ()

void	evaluateLOfR (Vector3< double > r)

void	evaluateMOfR (Vector3< double > r)

void	convoluteLL (const SolidHarmonicsExpansion &LE1, const SolidHarmonicsExpansion &LE2)

void	convoluteLL_Z (const SolidHarmonicsExpansion &LE1, const SolidHarmonicsExpansion &LE2)

void	convoluteLM (const SolidHarmonicsExpansion &LE, const SolidHarmonicsExpansion &ME)

void	convoluteLM_Z (const SolidHarmonicsExpansion &LE, const SolidHarmonicsExpansion &ME)

void	convoluteL_ZM (const SolidHarmonicsExpansion &LE, const SolidHarmonicsExpansion &ME)

void	scaleL (double factor)

void	scaleM (double factor)

void	rotatePhi (const double *CosSinPhi, int negate)

void	convoluteWL (const WignerMatrix &W, const SolidHarmonicsExpansion &LE)

void	convoluteWM (const WignerMatrix &W, const SolidHarmonicsExpansion &ME)

void	clearMonopole ()

void	setAtMinusR ()

int	getOrder () const

double &	getC (int l, int m)

double &	get_C (unsigned l, unsigned m)

double &	getS (int l, int m)

double &	get_S (unsigned l, unsigned m)

int	getNumEntries () const

void	print () const

void	writeValuesToMPIBuffer (double *buf, int &position) const

void	readValuesFromMPIBuffer (double *buf, int &position)

void	addValuesFromMPIBuffer (double *buf, int &position)

Protected Attributes
int	_order

Friends
void	swap (SolidHarmonicsExpansion &s1, SolidHarmonicsExpansion &s2)

double	potentialML (const SolidHarmonicsExpansion &ME, const SolidHarmonicsExpansion &LE)

Vector3< double >	forceGradLAndM (const SolidHarmonicsExpansion &LE, const SolidHarmonicsExpansion &ME)

Vector3< double >	forceLAndGradM (const SolidHarmonicsExpansion &LE, const SolidHarmonicsExpansion &ME)

Detailed Description

Implements a multipole or local expansion in Solid Harmonics. All formulas follow the notation and code of D.C. Rapaport, "The Art of Molecular Dynamics Simulation", Chapter 13.4.

Makes use of two triangular matrices (SolidHarmonicsStorage objects) for the real and imaginary part (or (-imaginary), see formula 13.4.9 in Rapaport).

Constructor & Destructor Documentation

◆ SolidHarmonicsExpansion() [1/2]

bhfmm::SolidHarmonicsExpansion::SolidHarmonicsExpansion	(	int	order,
		bool	initializeToZero = `true`
	)

constructor

Parameters

order	order of the expansion
initializeToZero	if true, values are set to zero

◆ SolidHarmonicsExpansion() [2/2]

bhfmm::SolidHarmonicsExpansion::SolidHarmonicsExpansion ( const SolidHarmonicsExpansion & rhs )

copy constructor

Parameters

rhs

◆ ~SolidHarmonicsExpansion()

bhfmm::SolidHarmonicsExpansion::~SolidHarmonicsExpansion ( )

virtual

destructor

Member Function Documentation

◆ clear()

void bhfmm::SolidHarmonicsExpansion::clear ( )

clear expansion - set all entries to zero

◆ clearMonopole()

void bhfmm::SolidHarmonicsExpansion::clearMonopole ( )

set monopole entry to zero needed for periodic boundary conditions

◆ convoluteL_ZM()

void bhfmm::SolidHarmonicsExpansion::convoluteL_ZM	(	const SolidHarmonicsExpansion &	LE,
		const SolidHarmonicsExpansion &	ME
	)

convolution of an L and an M expansion, where L in considered to be evaluated at a direction vector that is parallel to the z-axis. result is again an L expansion. needed for M2M

Parameters

LE1
LE2

◆ convoluteLL()

void bhfmm::SolidHarmonicsExpansion::convoluteLL	(	const SolidHarmonicsExpansion &	LE1,
		const SolidHarmonicsExpansion &	LE2
	)

convolution of two L-type expansions. result is again an L expansion. needed for M2M implements 13.4.38

Parameters

LE1
LE2

◆ convoluteLL_Z()

void bhfmm::SolidHarmonicsExpansion::convoluteLL_Z	(	const SolidHarmonicsExpansion &	LE1,
		const SolidHarmonicsExpansion &	LE2
	)

convolution of two L-type expansions, where LE2 in considered to be evaluated at a direction vector that is parallel to the z-axis. result is again an L expansion. needed for M2M implements 13.4.38

Parameters

LE1
LE2

◆ convoluteLM()

void bhfmm::SolidHarmonicsExpansion::convoluteLM	(	const SolidHarmonicsExpansion &	LE,
		const SolidHarmonicsExpansion &	ME
	)

convolution of an L and an M expansion result is an M expansion. needed for M2M, L2L implements 13.4.42

Parameters

LE
ME

◆ convoluteLM_Z()

void bhfmm::SolidHarmonicsExpansion::convoluteLM_Z	(	const SolidHarmonicsExpansion &	LE,
		const SolidHarmonicsExpansion &	ME
	)

convolution of an L and an M expansion, where M in considered to be evaluated at a direction vector that is parallel to the z-axis. result is again an L expansion. needed for M2L

Parameters

LE1
LE2

◆ evaluateLOfR()

void bhfmm::SolidHarmonicsExpansion::evaluateLOfR ( Vector3< double > r )

evaluate L expansion at a given position implements 13.4.16-20

Parameters

r	the position vector

◆ evaluateMOfR()

void bhfmm::SolidHarmonicsExpansion::evaluateMOfR ( Vector3< double > r )

evaluate M expansion at a given position implements 13.4.16-18

Parameters

r	the position vector

◆ getC()

double& bhfmm::SolidHarmonicsExpansion::getC	(	int	l,
		int	m
	)

inline

Access to C values directly. Intended to be used only for MPI communication.

Parameters

l
m

Returns: value at (l,m)

◆ getOrder()

int bhfmm::SolidHarmonicsExpansion::getOrder ( ) const

inline

Returns: the order of the expansion

◆ getS()

double& bhfmm::SolidHarmonicsExpansion::getS	(	int	l,
		int	m
	)

inline

Access to S values directly. Intended to be used only for MPI communication.

Parameters

l
m

Returns: value at (l,m)

◆ operator*=()

SolidHarmonicsExpansion & bhfmm::SolidHarmonicsExpansion::operator*= ( double scalar )

operator *= scalar multiplication

Parameters

scalar

Returns

◆ operator+=()

SolidHarmonicsExpansion & bhfmm::SolidHarmonicsExpansion::operator+= ( const SolidHarmonicsExpansion & RHS )

operator+= entrywise addition

Parameters

RHS

Returns

◆ operator=()

SolidHarmonicsExpansion & bhfmm::SolidHarmonicsExpansion::operator= ( SolidHarmonicsExpansion RHS )

operator= entrywise copy

Parameters

RHS

Returns

◆ print()

void bhfmm::SolidHarmonicsExpansion::print ( ) const

For debugging

◆ scaleL()

void bhfmm::SolidHarmonicsExpansion::scaleL ( double factor )

scale an L expansion to a different pseudoparticle size needed for periodic boundary conditions (coming soon)

Parameters

factor the factor by which the expansion should be scaled

◆ scaleM()

void bhfmm::SolidHarmonicsExpansion::scaleM ( double factor )

scale an L expansion to a different pseudoparticle size needed for periodic boundary conditions (coming soon)

Parameters

factor

◆ setAtMinusR()

void bhfmm::SolidHarmonicsExpansion::setAtMinusR ( )

given an L or M expansion, evaluated at position (R), set it to the value it would have, if evaluated at (-R) implements 13.4.6 from Rapaport.

◆ writeValuesToMPIBuffer()

void bhfmm::SolidHarmonicsExpansion::writeValuesToMPIBuffer	(	double *	buf,
		int &	position
	)		const

inline

write values of expansion to a double buffer for sending through MPI

Parameters

buf	buffer to write to
position	index at which next entry should be written, note that it's value is updated!

Friends And Related Function Documentation

◆ forceGradLAndM

Vector3<double> forceGradLAndM	(	const SolidHarmonicsExpansion &	LE,
		const SolidHarmonicsExpansion &	ME
	)

friend

the force due to a local expansion: needed for L2P implements 13.4.33-35

Parameters

LE	gradient of L expansion is calculated
ME	the M expansion

Returns: force vector

◆ forceLAndGradM

Vector3<double> forceLAndGradM	(	const SolidHarmonicsExpansion &	LE,
		const SolidHarmonicsExpansion &	ME
	)

friend

the force due to a multipole expansion: needed for M2P The formula is not given in Rapaport. Took it from Perez-Jorda and Yang. "A concise redefinition of the solid spherical harmonics and its use in fast multipole methods". In: The Journal of chemical physics 104.20 (1996)

Parameters

LE	L expansion
ME	gradient of M expansion is calculated

Returns

◆ potentialML

double potentialML	(	const SolidHarmonicsExpansion &	ME,
		const SolidHarmonicsExpansion &	LE
	)

friend

the potential due to an M and an L expansion implements 13.4.10

See also: SolidHarmonicsExpansion

Parameters

ME	the M expansion
LE	the L expansion

Returns: potential

◆ swap

void swap	(	SolidHarmonicsExpansion &	s1,
		SolidHarmonicsExpansion &	s2
	)

friend

swap function for the copy and swap idiom

Parameters

s1
s2

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

src/bhfmm/expansions/SolidHarmonicsExpansion.h
src/bhfmm/expansions/SolidHarmonicsExpansion.cpp

Public Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ SolidHarmonicsExpansion() [1/2]

◆ SolidHarmonicsExpansion() [2/2]

◆ ~SolidHarmonicsExpansion()

Member Function Documentation

◆ clear()

◆ clearMonopole()

◆ convoluteL_ZM()

◆ convoluteLL()

◆ convoluteLL_Z()

◆ convoluteLM()

◆ convoluteLM_Z()

◆ evaluateLOfR()

◆ evaluateMOfR()

◆ getC()

◆ getOrder()

◆ getS()

◆ operator*=()

◆ operator+=()

◆ operator=()

◆ print()

◆ scaleL()

◆ scaleM()

◆ setAtMinusR()

◆ writeValuesToMPIBuffer()

Friends And Related Function Documentation

◆ forceGradLAndM

◆ forceLAndGradM

◆ potentialML

◆ swap