votca 2026-dev
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votca::xtp::DFTcoupling Class Reference

Evaluates electronic coupling elements. More...

#include <dftcoupling.h>

Inheritance diagram for votca::xtp::DFTcoupling:
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Collaboration diagram for votca::xtp::DFTcoupling:
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Public Member Functions

std::string Identify () const
void CalculateCouplings (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) override
void Initialize (tools::Property &) override
void Addoutput (tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const override
Public Member Functions inherited from votca::xtp::CouplingBase
void setLogger (Logger *pLog)

Private Member Functions

void WriteToProperty (tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB, Index a, Index b) const
double getCouplingElement (Index levelA, Index levelB, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const
std::pair< Index, Index > DetermineRangeOfStates (const Orbitals &orbital, Index numberofstates) const

Static Private Member Functions

static void WriteMatrixToProperty (tools::Property &prop, const std::string &name, const Eigen::MatrixXd &mat, double conversion=1.0)
 Write an Eigen matrix as rows of space-separated values into an XML property node. Each row becomes an attribute "row_N".

Private Attributes

Eigen::MatrixXd JAB
Eigen::MatrixXd JAB_dimer_hole_
Eigen::MatrixXd S_AxB_hole_
Eigen::MatrixXd JAB_dimer_elec_
Eigen::MatrixXd S_AxB_elec_
Eigen::VectorXd moEnergiesA_hole_KS_
Eigen::VectorXd moEnergiesB_hole_KS_
Eigen::VectorXd moEnergiesA_elec_KS_
Eigen::VectorXd moEnergiesB_elec_KS_
Eigen::VectorXd moEnergiesA_hole_QP_
Eigen::VectorXd moEnergiesB_hole_QP_
Eigen::VectorXd moEnergiesA_elec_QP_
Eigen::VectorXd moEnergiesB_elec_QP_
double min_S_eigenvalue_hole_ = 1.0
double min_S_eigenvalue_elec_ = 1.0
double degeneracy_ = 0.0
Index numberofstatesA_ = 1
Index numberofstatesB_ = 1
bool output_tb_ = false
std::pair< Index, Index > Range_orbA
std::pair< Index, Index > Range_orbB

Additional Inherited Members

Protected Member Functions inherited from votca::xtp::CouplingBase
void CheckAtomCoordinates (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) const
Eigen::MatrixXd CalculateOverlapMatrix (const Orbitals &orbitalsAB) const
Protected Attributes inherited from votca::xtp::CouplingBase
Logger * pLog_

Detailed Description

Evaluates electronic coupling elements.

B. Baumeier, J. Kirkpatrick, D. Andrienko, Phys. Chem. Chem. Phys., 12, 11103-11113, 2010

Definition at line 38 of file dftcoupling.h.

Member Function Documentation

◆ Addoutput()

void votca::xtp::DFTcoupling::Addoutput ( tools::Property & type_summary,
const Orbitals & orbitalsA,
const Orbitals & orbitalsB ) const
overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 95 of file dftcoupling.cc.

◆ CalculateCouplings()

void votca::xtp::DFTcoupling::CalculateCouplings ( const Orbitals & orbitalsA,
const Orbitals & orbitalsB,
const Orbitals & orbitalsAB )
overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 273 of file dftcoupling.cc.

◆ DetermineRangeOfStates()

std::pair< Index, Index > votca::xtp::DFTcoupling::DetermineRangeOfStates ( const Orbitals & orbital,
Index numberofstates ) const
private

Definition at line 211 of file dftcoupling.cc.

◆ getCouplingElement()

double votca::xtp::DFTcoupling::getCouplingElement ( Index levelA,
Index levelB,
const Orbitals & orbitalsA,
const Orbitals & orbitalsB ) const
private

Definition at line 238 of file dftcoupling.cc.

◆ Identify()

std::string votca::xtp::DFTcoupling::Identify ( ) const
inline

Definition at line 40 of file dftcoupling.h.

◆ Initialize()

void votca::xtp::DFTcoupling::Initialize ( tools::Property & options)
overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 36 of file dftcoupling.cc.

◆ WriteMatrixToProperty()

void votca::xtp::DFTcoupling::WriteMatrixToProperty ( tools::Property & prop,
const std::string & name,
const Eigen::MatrixXd & mat,
double conversion = 1.0 )
staticprivate

Write an Eigen matrix as rows of space-separated values into an XML property node. Each row becomes an attribute "row_N".

Parameters
propparent Property node to attach the matrix node to
namename of the new child node
matmatrix to write
conversionoptional unit conversion factor (default 1.0)

Definition at line 53 of file dftcoupling.cc.

◆ WriteToProperty()

void votca::xtp::DFTcoupling::WriteToProperty ( tools::Property & type_summary,
const Orbitals & orbitalsA,
const Orbitals & orbitalsB,
Index a,
Index b ) const
private

Definition at line 75 of file dftcoupling.cc.

Member Data Documentation

◆ degeneracy_

double votca::xtp::DFTcoupling::degeneracy_ = 0.0
private

Definition at line 124 of file dftcoupling.h.

◆ JAB

Eigen::MatrixXd votca::xtp::DFTcoupling::JAB
private

Definition at line 79 of file dftcoupling.h.

◆ JAB_dimer_elec_

Eigen::MatrixXd votca::xtp::DFTcoupling::JAB_dimer_elec_
private

Definition at line 92 of file dftcoupling.h.

◆ JAB_dimer_hole_

Eigen::MatrixXd votca::xtp::DFTcoupling::JAB_dimer_hole_
private

Definition at line 90 of file dftcoupling.h.

◆ min_S_eigenvalue_elec_

double votca::xtp::DFTcoupling::min_S_eigenvalue_elec_ = 1.0
private

Definition at line 122 of file dftcoupling.h.

◆ min_S_eigenvalue_hole_

double votca::xtp::DFTcoupling::min_S_eigenvalue_hole_ = 1.0
private

Definition at line 121 of file dftcoupling.h.

◆ moEnergiesA_elec_KS_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesA_elec_KS_
private

Definition at line 109 of file dftcoupling.h.

◆ moEnergiesA_elec_QP_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesA_elec_QP_
private

Definition at line 114 of file dftcoupling.h.

◆ moEnergiesA_hole_KS_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesA_hole_KS_
private

Definition at line 107 of file dftcoupling.h.

◆ moEnergiesA_hole_QP_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesA_hole_QP_
private

Definition at line 112 of file dftcoupling.h.

◆ moEnergiesB_elec_KS_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesB_elec_KS_
private

Definition at line 110 of file dftcoupling.h.

◆ moEnergiesB_elec_QP_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesB_elec_QP_
private

Definition at line 115 of file dftcoupling.h.

◆ moEnergiesB_hole_KS_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesB_hole_KS_
private

Definition at line 108 of file dftcoupling.h.

◆ moEnergiesB_hole_QP_

Eigen::VectorXd votca::xtp::DFTcoupling::moEnergiesB_hole_QP_
private

Definition at line 113 of file dftcoupling.h.

◆ numberofstatesA_

Index votca::xtp::DFTcoupling::numberofstatesA_ = 1
private

Definition at line 125 of file dftcoupling.h.

◆ numberofstatesB_

Index votca::xtp::DFTcoupling::numberofstatesB_ = 1
private

Definition at line 126 of file dftcoupling.h.

◆ output_tb_

bool votca::xtp::DFTcoupling::output_tb_ = false
private

Definition at line 130 of file dftcoupling.h.

◆ Range_orbA

std::pair<Index, Index> votca::xtp::DFTcoupling::Range_orbA
private

Definition at line 132 of file dftcoupling.h.

◆ Range_orbB

std::pair<Index, Index> votca::xtp::DFTcoupling::Range_orbB
private

Definition at line 133 of file dftcoupling.h.

◆ S_AxB_elec_

Eigen::MatrixXd votca::xtp::DFTcoupling::S_AxB_elec_
private

Definition at line 93 of file dftcoupling.h.

◆ S_AxB_hole_

Eigen::MatrixXd votca::xtp::DFTcoupling::S_AxB_hole_
private

Definition at line 91 of file dftcoupling.h.

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