mpqc::lcao::OrbitalSpace< Array > Class Template Reference

Documentation

template<typename Array>
class mpqc::lcao::OrbitalSpace< Array >

OrbitalSpace represents a set of LCAO.

Template Parameters

Array

the type that represents the expansion coefficients

Classes
class	Provider

Public Types
using	array_type = Array
using	Group = ::mpqc::math::Group

Public Member Functions
	OrbitalSpace ()=default
	makes a default-initialized array More...
	OrbitalSpace (const OrbitalIndex &idx, const OrbitalIndex &ao_idx, const Array &tarray)
	OrbitalSpace (const OrbitalIndex &idx, const OrbitalIndex &ao_idx, const Array &tarray, std::shared_ptr< const Group > group, std::vector< Group::ordinal_type > irrep_indices=std::vector< Group::ordinal_type >())
template<typename Visitor >
void	evaluate (std::shared_ptr< Visitor > visitor)
virtual	~OrbitalSpace ()
const OrbitalIndex &	index () const
const OrbitalIndex &	ao_index () const
const Array &	coefs () const
size_t	rank () const
size_t	ao_rank () const
const TA::TiledRange1 &	trange () const
const TA::TiledRange1 &	ao_trange () const
const std::string &	descriptor () const
std::shared_ptr< const Group >	group () const
const std::vector< Group::ordinal_type > &	irrep_indices () const
TA::expressions::TsrExpr< Array, true >	operator() (const std::string &vars)
	interface to TA::Array () function More...
TA::expressions::TsrExpr< const Array, true >	operator() (const std::string &vars) const
	interface to TA::Array () function More...

Member Typedef Documentation

array_type

template<typename Array >

using mpqc::lcao::OrbitalSpace< Array >::array_type = Array

Group

template<typename Array >

using mpqc::lcao::OrbitalSpace< Array >::Group = ::mpqc::math::Group

Constructor & Destructor Documentation

OrbitalSpace() [1/3]

template<typename Array >

mpqc::lcao::OrbitalSpace< Array >::OrbitalSpace ( )

default

makes a default-initialized array

OrbitalSpace() [2/3]

template<typename Array >

mpqc::lcao::OrbitalSpace< Array >::OrbitalSpace ( const OrbitalIndex &  idx, const OrbitalIndex &  ao_idx, const Array &  tarray  )

inline

Constructs an OrbitalSpace for a system without symmetry.

Parameters

idx	an OrbitalIndex that represents this space; it is converted to the base index
ao_idx	an OrbitalIndex that represents the AO space supporting this space; it is converted to the base index
tarray	a TiledArray::DistArray type

OrbitalSpace() [3/3]

template<typename Array >

mpqc::lcao::OrbitalSpace< Array >::OrbitalSpace ( const OrbitalIndex &  idx, const OrbitalIndex &  ao_idx, const Array &  tarray, std::shared_ptr< const Group >  group, std::vector< Group::ordinal_type >  irrep_indices = std::vector<Group::ordinal_type>()  )

inline

Constructs an OrbitalSpace for a system with symmetry. LCAOs are grouped according to the irreducible irreps of the symmetry group.

Parameters

idx	an OrbitalIndex that represents this space; it is converted to the base index
ao_idx	an OrbitalIndex that represents the AO space supporting this space; it is converted to the base index
tarray	a TiledArray::DistArray type
group	the symmetry group object
irrep_indices	the irrep (ordinal) indices for each block of the column dimension of tarray; if omitted, assume that the blocks are spread uniformly among the irreps, in the order of increasing irrep indices.

~OrbitalSpace()

template<typename Array >

virtual mpqc::lcao::OrbitalSpace< Array >::~OrbitalSpace ( )

inlinevirtual

Member Function Documentation

ao_index()

template<typename Array >

const OrbitalIndex& mpqc::lcao::OrbitalSpace< Array >::ao_index ( ) const

inline

Returns

the base OrbitalIndex object for the AO space supporting this space

ao_rank()

template<typename Array >

size_t mpqc::lcao::OrbitalSpace< Array >::ao_rank ( ) const

inline

Returns

rank of the AO space that supports this

ao_trange()

template<typename Array >

const TA::TiledRange1& mpqc::lcao::OrbitalSpace< Array >::ao_trange ( ) const

inline

Returns

the tiled range object for the AO space that supports this

coefs()

template<typename Array >

const Array& mpqc::lcao::OrbitalSpace< Array >::coefs ( ) const

inline

Returns

a const reference to the coefficient matrix (an Array object, whose rows are AOs, and columns are LCAOs).

descriptor()

template<typename Array >

const std::string& mpqc::lcao::OrbitalSpace< Array >::descriptor ( ) const

inline

Returns

the std::string object that contains a brief description of this space

evaluate()

template<typename Array >

template<typename Visitor >

void mpqc::lcao::OrbitalSpace< Array >::evaluate ( std::shared_ptr< Visitor >  visitor )

inline

constructs this OrbitalSpace using a visiting Provider

Template Parameters

Visitor

a class derived from OrbitalSpace::Provider

group()

template<typename Array >

std::shared_ptr<const Group> mpqc::lcao::OrbitalSpace< Array >::group ( ) const

inline

Returns

the symmetry group

index()

template<typename Array >

const OrbitalIndex& mpqc::lcao::OrbitalSpace< Array >::index ( ) const

inline

Returns

the base OrbitalIndex object for this space

irrep_indices()

template<typename Array >

const std::vector<Group::ordinal_type>& mpqc::lcao::OrbitalSpace< Array >::irrep_indices ( ) const

inline

Returns

the vector of irrep (ordinal) indices for each block of the column dimension of coefs

operator()() [1/2]

template<typename Array >

TA::expressions::TsrExpr<Array, true> mpqc::lcao::OrbitalSpace< Array >::operator() ( const std::string &  vars )

inline

interface to TA::Array () function

operator()() [2/2]

template<typename Array >

TA::expressions::TsrExpr<const Array, true> mpqc::lcao::OrbitalSpace< Array >::operator() ( const std::string &  vars ) const

inline

interface to TA::Array () function

rank()

template<typename Array >

size_t mpqc::lcao::OrbitalSpace< Array >::rank ( ) const

inline

Returns

rank of this space

trange()

template<typename Array >

const TA::TiledRange1& mpqc::lcao::OrbitalSpace< Array >::trange ( ) const

inline

Returns

the TiledRange1 object for this space

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

• mpqc/chemistry/qc/lcao/expression/fwd.h
• mpqc/chemistry/qc/lcao/expression/orbital_space.h