Classes
struct	is_multipole_moments

struct	is_multipole_moments< MultipoleMoments< T, Type, LMAX > >

class	MA_CFFLatticeSum
	This class computes the contribution to the Coulomb lattice sum from unit cells in Crystal Far Field (CFF) using multipole approximation. More...

class	MultipoleMoments
	Spherical multipole moments. More...

struct	rebind

struct	rebind< MultipoleMoments< Source, Type, LMAX >, Target >

struct	rebind< std::array< Source, Size >, Target >

Typedefs
template<typename MM , typename Target >
using	rebind_t = typename rebind< MM, Target >::type

Enumerations
enum	MultipoleMomentsType { MultipoleMomentsType::undefined, MultipoleMomentsType::o, MultipoleMomentsType::o_plus, MultipoleMomentsType::o_minus, MultipoleMomentsType::o_plusminus }
	supported types of spherical multipole moments More...

Functions
constexpr int	number_of_multipoles (int lmax)

template<typename T , MultipoleMomentsType Type, int LMAX>
constexpr MultipoleMoments< T, Type, LMAX >	operator+ (const MultipoleMoments< T, Type, LMAX > &a, const MultipoleMoments< T, Type, LMAX > &b)

template<typename T , MultipoleMomentsType Type, int LMAX>
constexpr MultipoleMoments< T, Type, LMAX >	operator- (const MultipoleMoments< T, Type, LMAX > &a, const MultipoleMoments< T, Type, LMAX > &b)

template<typename Range >
void	print_multipole_moments (std::ostream &os, const Range &moments, const std::string &prefix="")

Variables
template<typename T >
constexpr const bool	is_multipole_moments_v = is_multipole_moments<T>::value

Typedef Documentation

◆ rebind_t

template<typename MM , typename Target >

using mpqc::pbc::ma::rebind_t = typedef typename rebind<MM, Target>::type

Enumeration Type Documentation

◆ MultipoleMomentsType

enum mpqc::pbc::ma::MultipoleMomentsType

strong

supported types of spherical multipole moments

Enumerator
undefined	undefined type: up to the user to ensure proper use
o	Real spherical multipole moments as defined in DOI 10.1063/1.468354: $O_{l,m}(\vec{r}) \equiv \frac{r^l}{(l+m)!} P^m_l(\cos\theta) \begin{cases} \cos(m\phi)\mathrm{,\ if\ } m \geq 0 \\ \sin(m\phi)\mathrm{,\ if\ } m < 0 \end{cases}$
o_plus	Positive-phase real spherical multipole moments as defined in DOI 10.1063/1.468354: $O^+_{l,m} \equiv \begin{cases} O_{l,m} \mathrm{, if} m \geq 0 \\ (-1)^m O_{l,-m} \mathrm{,\ if\ } m < 0 \end{cases}$
o_minus	Negative-phase real spherical multipole moments as defined in DOI 10.1063/1.468354: $O^-_{l,m} \equiv \begin{cases} (-1)^{(m+1)} O_{l,-m} \mathrm{,\ if\ } m > 0 \\ 0 \mathrm{,\ if\ } m = 0 \\ O_{l, m} \mathrm{,\ if\ } m < 0 \end{cases}$
o_plusminus	Signed-phase real spherical multipole moments as defined in DOI 10.1063/1.468354: $O^\pm_{l,m} \equiv O^{\mathrm{sign}(m)}_{l, \|m\|} = \begin{cases} O^+_{l,m} \mathrm{,\ if\ } m \geq 0 \\ O^-_{l,-m} \mathrm{,\ if\ } m < 0 \end{cases}$

Function Documentation

◆ number_of_multipoles()

constexpr int mpqc::pbc::ma::number_of_multipoles ( int lmax )

inlineconstexpr

◆ operator+()

template<typename T , MultipoleMomentsType Type, int LMAX>

constexpr MultipoleMoments<T, Type, LMAX> mpqc::pbc::ma::operator+	(	const MultipoleMoments< T, Type, LMAX > &	a,
		const MultipoleMoments< T, Type, LMAX > &	b
	)

constexpr

◆ operator-()

template<typename T , MultipoleMomentsType Type, int LMAX>

constexpr MultipoleMoments<T, Type, LMAX> mpqc::pbc::ma::operator-	(	const MultipoleMoments< T, Type, LMAX > &	a,
		const MultipoleMoments< T, Type, LMAX > &	b
	)

constexpr

◆ print_multipole_moments()

template<typename Range >

void mpqc::pbc::ma::print_multipole_moments	(	std::ostream &	os,
		const Range &	moments,
		const std::string &	prefix = `""`
	)

Variable Documentation

◆ is_multipole_moments_v

template<typename T >

constexpr const bool mpqc::pbc::ma::is_multipole_moments_v = is_multipole_moments<T>::value

constexpr

Classes

Typedefs

Enumerations

Functions

Variables

Typedef Documentation

◆ rebind_t

Enumeration Type Documentation

◆ MultipoleMomentsType

Function Documentation

◆ number_of_multipoles()

◆ operator+()

◆ operator-()

◆ print_multipole_moments()

Variable Documentation

◆ is_multipole_moments_v