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

#include <podcoupling.h>

Collaboration diagram for votca::xtp::PODCoupling:
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Public Member Functions

 PODCoupling (Orbitals &orbitals, Logger *log, std::vector< Index > fragment_A_atoms, std::vector< Index > fragment_B_atoms)
void CalculateCouplings (Index numberofstatesA, Index numberofstatesB)
double getCouplingElement (Index levelA, Index levelB) const
Index getFragmentAHomoIndex () const
Index getFragmentALumoIndex () const
Index getFragmentBHomoIndex () const
Index getFragmentBLumoIndex () const
Eigen::VectorXd GetFragmentOrbital (bool fragment_A, Index level) const
std::string DescribeFragmentOrbitalComposition (bool fragment_A, Index level, Index top_n=5) const

Private Attributes

Orbitals & orbitals_
Logger * pLog_
std::vector< Index > fragment_A_atoms_
std::vector< Index > fragment_B_atoms_
Index nocc_A_ = 0
Index nocc_B_ = 0
std::pair< Index, Index > Range_orbA_
std::pair< Index, Index > Range_orbB_
Eigen::MatrixXd JAB_
Eigen::MatrixXd fragment_A_eigenvectors_
Eigen::MatrixXd fragment_B_eigenvectors_
std::vector< Index > ao_indices_A_
std::vector< Index > ao_indices_B_
Index nao_full_ = 0
Eigen::MatrixXd S_AA_
Eigen::MatrixXd S_BB_

Detailed Description

Definition at line 77 of file podcoupling.h.

Constructor & Destructor Documentation

◆ PODCoupling()

votca::xtp::PODCoupling::PODCoupling ( Orbitals & orbitals,
Logger * log,
std::vector< Index > fragment_A_atoms,
std::vector< Index > fragment_B_atoms )

Definition at line 159 of file podcoupling.cc.

Member Function Documentation

◆ CalculateCouplings()

void votca::xtp::PODCoupling::CalculateCouplings ( Index numberofstatesA,
Index numberofstatesB )

Definition at line 171 of file podcoupling.cc.

◆ DescribeFragmentOrbitalComposition()

std::string votca::xtp::PODCoupling::DescribeFragmentOrbitalComposition ( bool fragment_A,
Index level,
Index top_n = 5 ) const

Definition at line 394 of file podcoupling.cc.

◆ getCouplingElement()

double votca::xtp::PODCoupling::getCouplingElement ( Index levelA,
Index levelB ) const

Definition at line 337 of file podcoupling.cc.

◆ getFragmentAHomoIndex()

Index votca::xtp::PODCoupling::getFragmentAHomoIndex ( ) const
inline

Definition at line 126 of file podcoupling.h.

◆ getFragmentALumoIndex()

Index votca::xtp::PODCoupling::getFragmentALumoIndex ( ) const
inline

Definition at line 127 of file podcoupling.h.

◆ getFragmentBHomoIndex()

Index votca::xtp::PODCoupling::getFragmentBHomoIndex ( ) const
inline

Definition at line 128 of file podcoupling.h.

◆ getFragmentBLumoIndex()

Index votca::xtp::PODCoupling::getFragmentBLumoIndex ( ) const
inline

Definition at line 129 of file podcoupling.h.

◆ GetFragmentOrbital()

Eigen::VectorXd votca::xtp::PODCoupling::GetFragmentOrbital ( bool fragment_A,
Index level ) const

Definition at line 351 of file podcoupling.cc.

Member Data Documentation

◆ ao_indices_A_

std::vector<Index> votca::xtp::PODCoupling::ao_indices_A_
private

Definition at line 220 of file podcoupling.h.

◆ ao_indices_B_

std::vector<Index> votca::xtp::PODCoupling::ao_indices_B_
private

Definition at line 221 of file podcoupling.h.

◆ fragment_A_atoms_

std::vector<Index> votca::xtp::PODCoupling::fragment_A_atoms_
private

Definition at line 177 of file podcoupling.h.

◆ fragment_A_eigenvectors_

Eigen::MatrixXd votca::xtp::PODCoupling::fragment_A_eigenvectors_
private

Definition at line 218 of file podcoupling.h.

◆ fragment_B_atoms_

std::vector<Index> votca::xtp::PODCoupling::fragment_B_atoms_
private

Definition at line 178 of file podcoupling.h.

◆ fragment_B_eigenvectors_

Eigen::MatrixXd votca::xtp::PODCoupling::fragment_B_eigenvectors_
private

Definition at line 219 of file podcoupling.h.

◆ JAB_

Eigen::MatrixXd votca::xtp::PODCoupling::JAB_
private

Definition at line 206 of file podcoupling.h.

◆ nao_full_

Index votca::xtp::PODCoupling::nao_full_ = 0
private

Definition at line 222 of file podcoupling.h.

◆ nocc_A_

Index votca::xtp::PODCoupling::nocc_A_ = 0
private

Definition at line 186 of file podcoupling.h.

◆ nocc_B_

Index votca::xtp::PODCoupling::nocc_B_ = 0
private

Definition at line 187 of file podcoupling.h.

◆ orbitals_

Orbitals& votca::xtp::PODCoupling::orbitals_
private

Definition at line 175 of file podcoupling.h.

◆ pLog_

Logger* votca::xtp::PODCoupling::pLog_
private

Definition at line 176 of file podcoupling.h.

◆ Range_orbA_

std::pair<Index, Index> votca::xtp::PODCoupling::Range_orbA_
private

Definition at line 193 of file podcoupling.h.

◆ Range_orbB_

std::pair<Index, Index> votca::xtp::PODCoupling::Range_orbB_
private

Definition at line 194 of file podcoupling.h.

◆ S_AA_

Eigen::MatrixXd votca::xtp::PODCoupling::S_AA_
private

Definition at line 236 of file podcoupling.h.

◆ S_BB_

Eigen::MatrixXd votca::xtp::PODCoupling::S_BB_
private

Definition at line 237 of file podcoupling.h.

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