mpqc::Supercell Class Reference

Documentation

3-d box of unit cells with an odd number of cells in each dimension

Classes
struct	fb_tag
class	Iterator
struct	or_tag
struct	Point

Public Types
using	vec3_t = Eigen::Vector3i
	index of a unit cell in the supercell More...
using	iterator = Iterator
using	const_iterator = Iterator

Public Member Functions
	Supercell ()=default
	Supercell (const Supercell &)=default
	Supercell (Supercell &&)=default
Supercell &	operator= (const Supercell &)=default
Supercell &	operator= (Supercell &&)=default
	~Supercell ()=default
	Supercell (const vec3_t &F, const vec3_t &B, fb_tag=fb_tag{})
	Supercell (const vec3_t &R)
	Supercell (const vec3_t &O, const vec3_t &R, or_tag)
vec3_t	R () const
vec3_t	O () const
const vec3_t &	stride () const
const vec3_t &	extent () const
size_t	size () const
const vec3_t &	front () const
const vec3_t &	back () const
bool	includes (const vec3_t &v) const
int64_t	offset () const
int64_t	ordinal (const vec3_t &v) const
int64_t	max_ordinal () const
vec3_t	vector (int64_t ord) const
	maps ordinal to vector More...
const_iterator	begin () const
const_iterator	cbegin () const
const_iterator	end () const
const_iterator	cend () const
const_iterator	iter (const vec3_t &pt) const

Friends
class	Iterator

Member Typedef Documentation

const_iterator

using mpqc::Supercell::const_iterator = Iterator

iterator

using mpqc::Supercell::iterator = Iterator

vec3_t

using mpqc::Supercell::vec3_t = Eigen::Vector3i

index of a unit cell in the supercell

Constructor & Destructor Documentation

Supercell() [1/6]

mpqc::Supercell::Supercell ( )

default

Supercell() [2/6]

mpqc::Supercell::Supercell ( const Supercell &  )

default

Supercell() [3/6]

mpqc::Supercell::Supercell ( Supercell &&  )

default

~Supercell()

mpqc::Supercell::~Supercell ( )

default

Supercell() [4/6]

mpqc::Supercell::Supercell ( const vec3_t &  F, const vec3_t &  B, fb_tag  = fb_tag{}  )

inline

constructs a supercell with range [F,B]

Parameters

[in]	F	the front corner
[in]	B	the back corner

Supercell() [5/6]

mpqc::Supercell::Supercell ( const vec3_t &  R )

inline

constructs a supercell with "radius" R located at the origin, i.e. with range [-R,R]

Parameters

[in]

R

the radius, a nonnegative vector that specifies the distance vector to the origin from the corner with the largest coordinate indices

Supercell() [6/6]

mpqc::Supercell::Supercell ( const vec3_t &  O, const vec3_t &  R, or_tag    )

inline

constructs a supercell with "radius" R located at O, i.e. with range [O-R,O+R]

Parameters

	[in[	O the origin
[in]	R	the radius, a nonnegative vector that specifies the distance vector to O from the corner with the largest coordinate indices

Member Function Documentation

back()

const vec3_t& mpqc::Supercell::back ( ) const

inline

Returns

the back corner (corner with the largest indices)

begin()

const_iterator mpqc::Supercell::begin ( ) const

inline

cbegin()

const_iterator mpqc::Supercell::cbegin ( ) const

inline

cend()

const_iterator mpqc::Supercell::cend ( ) const

inline

end()

const_iterator mpqc::Supercell::end ( ) const

inline

extent()

const vec3_t& mpqc::Supercell::extent ( ) const

inline

Returns

the extent vector

front()

const vec3_t& mpqc::Supercell::front ( ) const

inline

Returns

the front corner (corner with the smallest indices)

includes()

bool mpqc::Supercell::includes ( const vec3_t &  v ) const

inline

Returns

true if v is in the range of this

iter()

const_iterator mpqc::Supercell::iter ( const vec3_t &  pt ) const

inline

max_ordinal()

int64_t mpqc::Supercell::max_ordinal ( ) const

inline

O()

vec3_t mpqc::Supercell::O ( ) const

inline

Returns

the origin; all extents must be odd or zero

offset()

int64_t mpqc::Supercell::offset ( ) const

inline

Returns

the ordinal offset

operator=() [1/2]

Supercell& mpqc::Supercell::operator= ( const Supercell &  )

default

operator=() [2/2]

Supercell& mpqc::Supercell::operator= ( Supercell &&  )

default

ordinal()

int64_t mpqc::Supercell::ordinal ( const vec3_t &  v ) const

inline

maps vector v to ordinal

Parameters

[in[	v a vector; this asserts that v is within this Supercell

Returns

ord the ordinal index of v in this Supercell (row-major stride is used: first dimension is the slowest, last dimension is the fastest)

R()

vec3_t mpqc::Supercell::R ( ) const

inline

Returns

the "radius"; all extents must be odd or zero

size()

size_t mpqc::Supercell::size ( ) const

inline

Returns

the size

stride()

const vec3_t& mpqc::Supercell::stride ( ) const

inline

Returns

the stride vector

vector()

vec3_t mpqc::Supercell::vector ( int64_t  ord ) const

inline

maps ordinal to vector

Friends And Related Function Documentation

Iterator

friend class Iterator

friend

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

• mpqc/chemistry/molecule/lattice/supercell.h