Public Member Functions
StaticSegment	CalcChargeperAtom (const Orbitals &orbitals, const QMState &state) const

void	CalcChargeperFragment (std::vector< QMFragment< BSE_Population > > &frags, const Orbitals &orbitals, QMStateType type) const

void	CalcChargeperFragmentTransition (std::vector< QMFragment< BSE_Population > > &frags, const Orbitals &orbitals, const Eigen::MatrixXd &dmat) const

Private Member Functions
Eigen::VectorXd	CalcNucChargeperAtom (const QMMolecule &mol) const

Eigen::VectorXd	CalcElecChargeperAtom (const Eigen::MatrixXd &dmat, AOOverlap &overlap, const AOBasis &basis) const

Detailed Description

template<bool T>
class votca::xtp::Populationanalysis< T >

Definition at line 41 of file populationanalysis.h.

Member Function Documentation

template<bool T>

StaticSegment votca::xtp::Populationanalysis< T >::CalcChargeperAtom	(	const Orbitals &	orbitals,
		const QMState &	state ) const

Definition at line 27 of file populationanalysis.cc.

template<bool T>

void votca::xtp::Populationanalysis< T >::CalcChargeperFragment	(	std::vector< QMFragment< BSE_Population > > &	frags,
		const Orbitals &	orbitals,
		QMStateType	type ) const

Definition at line 48 of file populationanalysis.cc.

template<bool T>

void votca::xtp::Populationanalysis< T >::CalcChargeperFragmentTransition	(	std::vector< QMFragment< BSE_Population > > &	frags,
		const Orbitals &	orbitals,
		const Eigen::MatrixXd &	dmat ) const

Definition at line 84 of file populationanalysis.cc.

template<bool T>

Eigen::VectorXd votca::xtp::Populationanalysis< T >::CalcElecChargeperAtom	(	const Eigen::MatrixXd &	dmat,
		AOOverlap &	overlap,
		const AOBasis &	basis ) const

private

Definition at line 124 of file populationanalysis.cc.

template<bool T>

Eigen::VectorXd votca::xtp::Populationanalysis< T >::CalcNucChargeperAtom ( const QMMolecule & mol ) const

private

Definition at line 114 of file populationanalysis.cc.

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