votca::xtp::TransitionDensities Class Reference

Generalized transition densities tools for different excited states. More...

#include <transition_densities.h>

Collaboration diagram for votca::xtp::TransitionDensities:

Public Member Functions
	TransitionDensities ()
	TransitionDensities (Orbitals &orbitals1, Orbitals &orbitals2, Logger *log)
void	configure ()
Eigen::MatrixXd	Matrix (QMState state1, QMState state2)

Private Attributes
Orbitals &	orbitals1_
Orbitals &	orbitals2_
Logger *	log_
AOBasis	dftbasis_
Index	bse_cmax_
Index	bse_cmin_
Index	bse_vmax_
Index	bse_vmin_
Index	bse_vtotal_
Index	bse_ctotal_
Index	basissize_
Eigen::MatrixXd	occlevels1_
Eigen::MatrixXd	virtlevels1_
Eigen::MatrixXd	occlevels2_
Eigen::MatrixXd	virtlevels2_

Detailed Description

Generalized transition densities tools for different excited states.

Definition at line 40 of file transition_densities.h.

Constructor & Destructor Documentation

TransitionDensities() [1/2]

votca::xtp::TransitionDensities::TransitionDensities

(

)

TransitionDensities() [2/2]

votca::xtp::TransitionDensities::TransitionDensities ( Orbitals & orbitals1, Orbitals & orbitals2, Logger * log )

inline

Definition at line 44 of file transition_densities.h.

Member Function Documentation

configure()

void votca::xtp::TransitionDensities::configure

(

)

Definition at line 26 of file transition_densities.cc.

Matrix()

Eigen::MatrixXd votca::xtp::TransitionDensities::Matrix	(	QMState	state1,
		QMState	state2 )

Definition at line 78 of file transition_densities.cc.

Member Data Documentation

basissize_

Index votca::xtp::TransitionDensities::basissize_

private

Definition at line 64 of file transition_densities.h.

bse_cmax_

Index votca::xtp::TransitionDensities::bse_cmax_

private

Definition at line 58 of file transition_densities.h.

bse_cmin_

Index votca::xtp::TransitionDensities::bse_cmin_

private

Definition at line 59 of file transition_densities.h.

bse_ctotal_

Index votca::xtp::TransitionDensities::bse_ctotal_

private

Definition at line 63 of file transition_densities.h.

bse_vmax_

Index votca::xtp::TransitionDensities::bse_vmax_

private

Definition at line 60 of file transition_densities.h.

bse_vmin_

Index votca::xtp::TransitionDensities::bse_vmin_

private

Definition at line 61 of file transition_densities.h.

bse_vtotal_

Index votca::xtp::TransitionDensities::bse_vtotal_

private

Definition at line 62 of file transition_densities.h.

dftbasis_

AOBasis votca::xtp::TransitionDensities::dftbasis_

private

Definition at line 56 of file transition_densities.h.

log_

Logger* votca::xtp::TransitionDensities::log_

private

Definition at line 54 of file transition_densities.h.

occlevels1_

Eigen::MatrixXd votca::xtp::TransitionDensities::occlevels1_

private

Definition at line 66 of file transition_densities.h.

occlevels2_

Eigen::MatrixXd votca::xtp::TransitionDensities::occlevels2_

private

Definition at line 69 of file transition_densities.h.

orbitals1_

Orbitals& votca::xtp::TransitionDensities::orbitals1_

private

Definition at line 52 of file transition_densities.h.

orbitals2_

Orbitals& votca::xtp::TransitionDensities::orbitals2_

private

Definition at line 53 of file transition_densities.h.

virtlevels1_

Eigen::MatrixXd votca::xtp::TransitionDensities::virtlevels1_

private

Definition at line 67 of file transition_densities.h.

virtlevels2_

Eigen::MatrixXd votca::xtp::TransitionDensities::virtlevels2_

private

Definition at line 70 of file transition_densities.h.

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

• xtp/include/votca/xtp/transition_densities.h
• xtp/src/libxtp/transition_densities.cc