votca::xtp::ERDiabatization Class Reference

#include <erdiabatization.h>

Collaboration diagram for votca::xtp::ERDiabatization:

Public Member Functions
	ERDiabatization ()
	ERDiabatization (Orbitals &orbitals1, Orbitals &orbitals2, Logger *log, Index state_idx_1, Index state_idx_2, std::string qmtype, bool useRI=true)
void	setUpMatrices ()
void	configure ()
double	Calculate_angle () const
std::pair< Eigen::VectorXd, Eigen::MatrixXd >	Calculate_diabatic_H (const double angle) const

Private Member Functions
double	CalculateR (const Eigen::MatrixXd &D_JK, const Eigen::MatrixXd &D_LM) const
Eigen::MatrixXd	CalculateU (const double phi) const
Eigen::Tensor< double, 4 >	CalculateRtensor () const

Private Attributes
Orbitals &	orbitals1_
Orbitals &	orbitals2_
QMStateType	qmtype_
Logger *	pLog_
ERIs	eris_
AOBasis	dftbasis_
AOBasis	auxbasis_
Index	state_idx_1_
Index	state_idx_2_
std::string	qmtype_str_
bool	hasRI_
bool	useRI_
double	E1_
double	E2_

Detailed Description

Definition at line 36 of file erdiabatization.h.

Constructor & Destructor Documentation

ERDiabatization() [1/2]

votca::xtp::ERDiabatization::ERDiabatization

(

)

ERDiabatization() [2/2]

votca::xtp::ERDiabatization::ERDiabatization ( Orbitals &  orbitals1, Orbitals &  orbitals2, Logger *  log, Index  state_idx_1, Index  state_idx_2, std::string  qmtype, bool  useRI = true  )

inline

Definition at line 40 of file erdiabatization.h.

Member Function Documentation

Calculate_angle()

double votca::xtp::ERDiabatization::Calculate_angle

(

)

const

Definition at line 130 of file erdiabatization.cc.

Calculate_diabatic_H()

std::pair< Eigen::VectorXd, Eigen::MatrixXd > votca::xtp::ERDiabatization::Calculate_diabatic_H

(

const double

angle

)

const

Definition at line 118 of file erdiabatization.cc.

CalculateR()

double votca::xtp::ERDiabatization::CalculateR ( const Eigen::MatrixXd &  D_JK, const Eigen::MatrixXd &  D_LM  ) const

private

Definition at line 95 of file erdiabatization.cc.

CalculateRtensor()

Eigen::Tensor< double, 4 > votca::xtp::ERDiabatization::CalculateRtensor ( ) const

private

Definition at line 188 of file erdiabatization.cc.

CalculateU()

Eigen::MatrixXd votca::xtp::ERDiabatization::CalculateU ( const double  phi ) const

private

Definition at line 108 of file erdiabatization.cc.

configure()

void votca::xtp::ERDiabatization::configure

(

)

Definition at line 83 of file erdiabatization.cc.

setUpMatrices()

void votca::xtp::ERDiabatization::setUpMatrices

(

)

Definition at line 30 of file erdiabatization.cc.

Member Data Documentation

auxbasis_

AOBasis votca::xtp::ERDiabatization::auxbasis_

private

Definition at line 68 of file erdiabatization.h.

dftbasis_

AOBasis votca::xtp::ERDiabatization::dftbasis_

private

Definition at line 67 of file erdiabatization.h.

E1_

double votca::xtp::ERDiabatization::E1_

private

Definition at line 78 of file erdiabatization.h.

E2_

double votca::xtp::ERDiabatization::E2_

private

Definition at line 79 of file erdiabatization.h.

eris_

ERIs votca::xtp::ERDiabatization::eris_

private

Definition at line 66 of file erdiabatization.h.

hasRI_

bool votca::xtp::ERDiabatization::hasRI_

private

Definition at line 75 of file erdiabatization.h.

orbitals1_

Orbitals& votca::xtp::ERDiabatization::orbitals1_

private

Definition at line 61 of file erdiabatization.h.

orbitals2_

Orbitals& votca::xtp::ERDiabatization::orbitals2_

private

Definition at line 62 of file erdiabatization.h.

pLog_

Logger* votca::xtp::ERDiabatization::pLog_

private

Definition at line 64 of file erdiabatization.h.

qmtype_

QMStateType votca::xtp::ERDiabatization::qmtype_

private

Definition at line 63 of file erdiabatization.h.

qmtype_str_

std::string votca::xtp::ERDiabatization::qmtype_str_

private

Definition at line 73 of file erdiabatization.h.

state_idx_1_

Index votca::xtp::ERDiabatization::state_idx_1_

private

Definition at line 70 of file erdiabatization.h.

state_idx_2_

Index votca::xtp::ERDiabatization::state_idx_2_

private

Definition at line 71 of file erdiabatization.h.

useRI_

bool votca::xtp::ERDiabatization::useRI_

private

Definition at line 76 of file erdiabatization.h.

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

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