votca 2026-dev
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votca::xtp::BSECoupling Member List

This is the complete list of members for votca::xtp::BSECoupling, including all inherited members.

Addoutput(tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const overridevotca::xtp::BSECouplingvirtual
CalcJ_dimer(BSE_OPERATOR &H, Eigen::MatrixXd &projection, Eigen::MatrixXd &J_dimer_out, Eigen::MatrixXd &S_dimer_out) constvotca::xtp::BSECouplingprivate
CalculateCouplings(const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) overridevotca::xtp::BSECouplingvirtual
CalculateOverlapMatrix(const Orbitals &orbitalsAB) constvotca::xtp::CouplingBaseprotected
CheckAtomCoordinates(const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) constvotca::xtp::CouplingBaseprotected
ComputeDiagnostics(const Eigen::MatrixXd &J_dimer, const Eigen::MatrixXd &J_pert, const Eigen::MatrixXd &J_diag) constvotca::xtp::BSECouplingprivate
diag_singlet_votca::xtp::BSECouplingprivate
diag_triplet_votca::xtp::BSECouplingprivate
doSinglets_votca::xtp::BSECouplingprivate
doTriplets_votca::xtp::BSECouplingprivate
Fulldiag(const Eigen::MatrixXd &J_dimer) constvotca::xtp::BSECouplingprivate
getSingletCouplingElement(Index levelA, Index levelB, Index methodindex) constvotca::xtp::BSECouplingprivate
getTripletCouplingElement(Index levelA, Index levelB, Index methodindex) constvotca::xtp::BSECouplingprivate
Identify() constvotca::xtp::BSECouplinginline
Initialize(tools::Property &options) overridevotca::xtp::BSECouplingvirtual
J_dimer_singlet_votca::xtp::BSECouplingprivate
J_dimer_triplet_votca::xtp::BSECouplingprivate
JAB_singletvotca::xtp::BSECouplingprivate
JAB_tripletvotca::xtp::BSECouplingprivate
levA_votca::xtp::BSECouplingprivate
levB_votca::xtp::BSECouplingprivate
monomerA_energies_singlet_votca::xtp::BSECouplingprivate
monomerA_energies_triplet_votca::xtp::BSECouplingprivate
monomerB_energies_singlet_votca::xtp::BSECouplingprivate
monomerB_energies_triplet_votca::xtp::BSECouplingprivate
occA_votca::xtp::BSECouplingprivate
occB_votca::xtp::BSECouplingprivate
OrthogonalizeCTs(Eigen::MatrixXd &FE_AB, Eigen::MatrixXd &CTStates) constvotca::xtp::BSECouplingprivate
output_perturbation_votca::xtp::BSECouplingprivate
output_tb_votca::xtp::BSECouplingprivate
Perturbation(const Eigen::MatrixXd &J_dimer) constvotca::xtp::BSECouplingprivate
pLog_votca::xtp::CouplingBaseprotected
ProjectExcitons(Eigen::MatrixXd &FE_AB, Eigen::MatrixXd &CTStates, BSE_OPERATOR H, Eigen::MatrixXd &J_dimer_out, Eigen::MatrixXd &S_dimer_out, Diagnostics &diag_out) constvotca::xtp::BSECouplingprivate
ProjectFrenkelExcitons(const Eigen::MatrixXd &BSE_Coeffs, const Eigen::MatrixXd &X_AB, Index bseX_vtotal, Index bseX_ctotal, Index bseAB_vtotal, Index bseAB_ctotal) constvotca::xtp::BSECouplingprivate
S_dimer_singlet_votca::xtp::BSECouplingprivate
S_dimer_triplet_votca::xtp::BSECouplingprivate
setLogger(Logger *pLog)votca::xtp::CouplingBaseinline
SetupCTStates(Index bseA_vtotal, Index bseB_vtotal, Index bseAB_vtotal, Index bseAB_ctotal, const Eigen::MatrixXd &A_AB, const Eigen::MatrixXd &B_AB) constvotca::xtp::BSECouplingprivate
unoccA_votca::xtp::BSECouplingprivate
unoccB_votca::xtp::BSECouplingprivate
WriteMatrixToProperty(tools::Property &prop, const std::string &name, const Eigen::MatrixXd &mat, double conversion=1.0)votca::xtp::BSECouplingprivatestatic
WriteToProperty(tools::Property &summary, const QMState &stateA, const QMState &stateB) constvotca::xtp::BSECouplingprivate