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

Documentation

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

Implements Mulliken population analysis.

Public Types
using	base_type = PopulationAnalysis< Tile, Policy >
using	array_type = typename base_type::array_type
using	TileZ = typename PopulationAnalysis< Tile, Policy >::TileZ

Public Member Functions
virtual	~MullikenPopulationAnalysis () noexcept
	MullikenPopulationAnalysis (const KeyVal &kv)
std::vector< double >	atomic_charges (array_type const &C) const final
std::vector< double >	atomic_charges_pbc (std::vector< MatrixZ > const &C, const int nocc, Vector3i const nk) const final

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::MullikenPopulationAnalysis< Tile, Policy >::array_type = typename base_type::array_type

base_type

template<typename Tile , typename Policy >

using mpqc::lcao::MullikenPopulationAnalysis< Tile, Policy >::base_type = PopulationAnalysis<Tile, Policy>

TileZ

template<typename Tile , typename Policy >

using mpqc::lcao::MullikenPopulationAnalysis< Tile, Policy >::TileZ = typename PopulationAnalysis<Tile, Policy>::TileZ

Constructor & Destructor Documentation

~MullikenPopulationAnalysis()

template<typename Tile , typename Policy >

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

virtualdefaultnoexcept

MullikenPopulationAnalysis()

template<typename Tile , typename Policy >

mpqc::lcao::MullikenPopulationAnalysis< Tile, Policy >::MullikenPopulationAnalysis ( 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
use_minbs	int	2	Perform Mulliken population analysis in the orbital (0) basis (CAUTION: the results will depend strongly on the basis), or project rows (1) or rows and columns (2) of the density to the minimal basis. For periodic systems only minbs=1 is supported.

Member Function Documentation

atomic_charges()

template<typename Tile , typename Policy >

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

final

Computes Mulliken atomic charges for a nonperiodic system, optionally (use_minbs>0) using the minimal basis to partition the density into atomic contributions.

Parameters

[in]

C

(occupied) input LCAOs

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

atomic_charges_pbc()

template<typename Tile , typename Policy >

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

final

Computes Mulliken atomic charges for a periodic system using the minimal basis for one of the coefficient matrices in the density (minbs=1 )

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

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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