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

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

ao_indices_A_votca::xtp::PODCouplingprivate
ao_indices_B_votca::xtp::PODCouplingprivate
CalculateCouplings(Index numberofstatesA, Index numberofstatesB)votca::xtp::PODCoupling
DescribeFragmentOrbitalComposition(bool fragment_A, Index level, Index top_n=5) constvotca::xtp::PODCoupling
fragment_A_atoms_votca::xtp::PODCouplingprivate
fragment_A_eigenvectors_votca::xtp::PODCouplingprivate
fragment_B_atoms_votca::xtp::PODCouplingprivate
fragment_B_eigenvectors_votca::xtp::PODCouplingprivate
getCouplingElement(Index levelA, Index levelB) constvotca::xtp::PODCoupling
getFragmentAHomoIndex() constvotca::xtp::PODCouplinginline
getFragmentALumoIndex() constvotca::xtp::PODCouplinginline
getFragmentBHomoIndex() constvotca::xtp::PODCouplinginline
getFragmentBLumoIndex() constvotca::xtp::PODCouplinginline
GetFragmentOrbital(bool fragment_A, Index level) constvotca::xtp::PODCoupling
JAB_votca::xtp::PODCouplingprivate
nao_full_votca::xtp::PODCouplingprivate
nocc_A_votca::xtp::PODCouplingprivate
nocc_B_votca::xtp::PODCouplingprivate
orbitals_votca::xtp::PODCouplingprivate
pLog_votca::xtp::PODCouplingprivate
PODCoupling(Orbitals &orbitals, Logger *log, std::vector< Index > fragment_A_atoms, std::vector< Index > fragment_B_atoms)votca::xtp::PODCoupling
Range_orbA_votca::xtp::PODCouplingprivate
Range_orbB_votca::xtp::PODCouplingprivate
S_AA_votca::xtp::PODCouplingprivate
S_BB_votca::xtp::PODCouplingprivate