votca 2024.2-dev
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Public Member Functions | Private Member Functions | Private Attributes | List of all members
votca::xtp::ERDiabatization Class Reference

#include <erdiabatization.h>

Collaboration diagram for votca::xtp::ERDiabatization:
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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.

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