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

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

mpqc/chemistry/molecule/lattice/supercell.h

Search Results

Documentation

Classes

Public Types

Public Member Functions

Friends

Member Typedef Documentation

◆ const_iterator

◆ iterator

◆ vec3_t

Constructor & Destructor Documentation

◆ Supercell() [1/6]

◆ Supercell() [2/6]

◆ Supercell() [3/6]

◆ ~Supercell()

◆ Supercell() [4/6]

◆ Supercell() [5/6]

◆ Supercell() [6/6]

Member Function Documentation

◆ back()

◆ begin()

◆ cbegin()

◆ cend()

◆ end()

◆ extent()

◆ front()

◆ includes()

◆ iter()

◆ max_ordinal()

◆ O()

◆ offset()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ ordinal()

◆ R()

◆ size()

◆ stride()

◆ vector()

Friends And Related Function Documentation

◆ Iterator