mpqc::lcao::PopulationAnalysis< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::PopulationAnalysis< Tile, Policy >

Performs population analysis on a set of LCAOs.

Public Types
using	array_type = TiledArray::DistArray< Tile, Policy >
using	arrayvec_type = TiledArray::DistArrayVector< Tile, Policy >
using	TileZ = TA::TensorZ

Public Member Functions
	PopulationAnalysis (const KeyVal &kv)
virtual	~PopulationAnalysis () noexcept
const std::shared_ptr< WavefunctionWorld > &	wfn_world () const
virtual std::vector< double >	atomic_charges (array_type const &C) const =0
std::vector< std::vector< double > >	atomic_charges (arrayvec_type const &C) const
virtual std::vector< double >	atomic_charges_pbc (std::vector< MatrixZ > const &C, const int nocc, Vector3i nk) const =0

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::PopulationAnalysis< Tile, Policy >::array_type = TiledArray::DistArray<Tile, Policy>

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::PopulationAnalysis< Tile, Policy >::arrayvec_type = TiledArray::DistArrayVector<Tile, Policy>

TileZ

template<typename Tile , typename Policy >

using mpqc::lcao::PopulationAnalysis< Tile, Policy >::TileZ = TA::TensorZ

Constructor & Destructor Documentation

PopulationAnalysis()

template<typename Tile , typename Policy >

mpqc::lcao::PopulationAnalysis< Tile, Policy >::PopulationAnalysis ( const KeyVal &  kv )

explicit

KeyVal constructor for MullikenPopulationAnalysis

Parameters

kv	the KeyVal object; it will be queried for all keywords of PopulationAnalysis , as well as the following additional keywords: Keyword Type Default Description wfn_world class none the WavefunctionWorld

~PopulationAnalysis()

template<typename Tile , typename Policy >

mpqc::lcao::PopulationAnalysis< Tile, Policy >::~PopulationAnalysis ( )

virtualdefaultnoexcept

Member Function Documentation

atomic_charges() [1/2]

template<typename Tile , typename Policy >

virtual std::vector<double> mpqc::lcao::PopulationAnalysis< Tile, Policy >::atomic_charges ( array_type const &  C ) const

pure virtual

Parameters

[in]

C

(occupied) input LCAOs

Returns

the atomic charges

atomic_charges() [2/2]

template<typename Tile , typename Policy >

std::vector< std::vector< double > > mpqc::lcao::PopulationAnalysis< Tile, Policy >::atomic_charges

(

arrayvec_type const &

C

)

const

Parameters

[in]

C

(occupied) input LCAOs

Returns

the atomic charges

atomic_charges_pbc()

template<typename Tile , typename Policy >

virtual std::vector<double> mpqc::lcao::PopulationAnalysis< Tile, Policy >::atomic_charges_pbc ( std::vector< MatrixZ > const &  C, const int  nocc, Vector3i  nk  ) const

pure virtual

computes charges of the atoms in a unit cell

Parameters

[in]	C	"canonical" LCAOs
[in]	nocc	number of doubly occupied bands (partially occupied bands are not yet supported)
[in]	nk	the k point grid size in each dimension

Returns

the atomic charges

Warning

these are electronic charges, i.e. you want to multiply by occupancy factor (e.g. 2 for closed-shell orbitals) and account for the nuclear charges

wfn_world()

template<typename Tile , typename Policy >

const std::shared_ptr< WavefunctionWorld > & mpqc::lcao::PopulationAnalysis< Tile, Policy >::wfn_world

---

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

• mpqc/chemistry/qc/lcao/wfn/fwd.h
• mpqc/chemistry/qc/lcao/wfn/population_analysis.h
• mpqc/chemistry/qc/lcao/wfn/population_analysis.ipp