votca 2024.2-dev
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votca::xtp::Orbitals Member List

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

active_electrons_votca::xtp::Orbitalsprivate
atoms_votca::xtp::Orbitalsprivate
auxbasis_votca::xtp::Orbitalsprivate
bse_cmax_votca::xtp::Orbitalsprivate
bse_cmin_votca::xtp::Orbitalsprivate
bse_ctotal_votca::xtp::Orbitalsprivate
BSE_singlet_votca::xtp::Orbitalsprivate
BSE_singlet_energies_dynamic_votca::xtp::Orbitalsprivate
bse_size_votca::xtp::Orbitalsprivate
BSE_triplet_votca::xtp::Orbitalsprivate
BSE_triplet_energies_dynamic_votca::xtp::Orbitalsprivate
bse_vmax_votca::xtp::Orbitalsprivate
bse_vmin_votca::xtp::Orbitalsprivate
bse_vtotal_votca::xtp::Orbitalsprivate
BSESinglets() constvotca::xtp::Orbitalsinline
BSESinglets()votca::xtp::Orbitalsinline
BSESinglets_dynamic() constvotca::xtp::Orbitalsinline
BSESinglets_dynamic()votca::xtp::Orbitalsinline
BSETriplets() constvotca::xtp::Orbitalsinline
BSETriplets()votca::xtp::Orbitalsinline
BSETriplets_dynamic() constvotca::xtp::Orbitalsinline
BSETriplets_dynamic()votca::xtp::Orbitalsinline
CalcAuxMat_cc(const Eigen::VectorXd &coeffs) constvotca::xtp::Orbitalsprivate
CalcAuxMat_vv(const Eigen::VectorXd &coeffs) constvotca::xtp::Orbitalsprivate
CalcCoupledTransition_Dipoles()votca::xtp::Orbitals
CalcElDipole(const QMState &state) constvotca::xtp::Orbitals
CalcFreeTransition_Dipoles() constvotca::xtp::Orbitalsprivate
CalcType_votca::xtp::Orbitalsprivate
CalculateQParticleAORepresentation() constvotca::xtp::Orbitals
CheckDegeneracy(Index level, double energy_difference) constvotca::xtp::Orbitals
DensityMatrixExcitedState(const QMState &state) constvotca::xtp::Orbitals
DensityMatrixExcitedState_AR(const QMState &state) constvotca::xtp::Orbitalsprivate
DensityMatrixExcitedState_R(const QMState &state) constvotca::xtp::Orbitalsprivate
DensityMatrixFull(const QMState &state) constvotca::xtp::Orbitals
DensityMatrixGroundState() constvotca::xtp::Orbitals
DensityMatrixKSstate(const QMState &state) constvotca::xtp::Orbitals
DensityMatrixQuasiParticle(const QMState &state) constvotca::xtp::Orbitals
DensityMatrixWithoutGS(const QMState &state) constvotca::xtp::Orbitals
dftbasis_votca::xtp::Orbitalsprivate
ECP_votca::xtp::Orbitalsprivate
expandedMOs_votca::xtp::Orbitalsprivate
functionalname_votca::xtp::Orbitalsprivate
getAuxBasis() constvotca::xtp::Orbitalsinline
getAuxbasisName() constvotca::xtp::Orbitalsinline
getBasisSetSize() constvotca::xtp::Orbitalsinline
getBSEcmax() constvotca::xtp::Orbitalsinline
getBSEcmin() constvotca::xtp::Orbitalsinline
getBSEvmax() constvotca::xtp::Orbitalsinline
getBSEvmin() constvotca::xtp::Orbitalsinline
getCalculationType() constvotca::xtp::Orbitalsinline
getCharge() constvotca::xtp::Orbitalsinline
getDftBasis() constvotca::xtp::Orbitalsinline
getDFTbasisName() constvotca::xtp::Orbitalsinline
getDFTTotalEnergy() constvotca::xtp::Orbitalsinline
getECPName() constvotca::xtp::Orbitalsinline
getEmbeddedMOs() constvotca::xtp::Orbitalsinline
getExcitedStateEnergy(const QMState &state) constvotca::xtp::Orbitals
GetFlagUseHqpOffdiag() constvotca::xtp::Orbitalsinline
getGWAmax() constvotca::xtp::Orbitalsinline
getGWAmin() constvotca::xtp::Orbitalsinline
getHomo() constvotca::xtp::Orbitalsinline
getInactiveDensity() constvotca::xtp::Orbitalsinline
getLMOs() constvotca::xtp::Orbitalsinline
getLMOs_energies() constvotca::xtp::Orbitalsinline
getLumo() constvotca::xtp::Orbitalsinline
getNumberOfAlphaElectrons() constvotca::xtp::Orbitalsinline
getNumberOfBetaElectrons() constvotca::xtp::Orbitalsinline
getNumOfActiveElectrons()votca::xtp::Orbitalsinline
getQMpackage() constvotca::xtp::Orbitalsinline
getRPAmax() constvotca::xtp::Orbitalsinline
getRPAmin() constvotca::xtp::Orbitalsinline
getScaHFX() constvotca::xtp::Orbitalsinline
getSpin() constvotca::xtp::Orbitalsinline
getTDAApprox() constvotca::xtp::Orbitalsinline
getTotalStateEnergy(const QMState &state) constvotca::xtp::Orbitals
getTruncMOsFullBasis() constvotca::xtp::Orbitalsinline
getXCFunctionalName() constvotca::xtp::Orbitalsinline
getXCGrid() constvotca::xtp::Orbitalsinline
grid_quality_votca::xtp::Orbitalsprivate
hasAuxbasisName() constvotca::xtp::Orbitalsinline
hasBasisSetSize() constvotca::xtp::Orbitalsinline
hasBetaMOs() constvotca::xtp::Orbitalsinline
hasBSEindices() constvotca::xtp::Orbitalsinline
hasBSESinglets() constvotca::xtp::Orbitalsinline
hasBSESinglets_dynamic() constvotca::xtp::Orbitalsinline
hasBSETriplets() constvotca::xtp::Orbitalsinline
hasBSETriplets_dynamic() constvotca::xtp::Orbitalsinline
hasDFTbasisName() constvotca::xtp::Orbitalsinline
hasECPName() constvotca::xtp::Orbitalsinline
hasGWAindices() constvotca::xtp::Orbitalsinline
hasMOs() constvotca::xtp::Orbitalsinline
hasNumberOfAlphaElectrons() constvotca::xtp::Orbitalsinline
hasNumberOfBetaElectrons() constvotca::xtp::Orbitalsinline
hasNumberOfLevels() constvotca::xtp::Orbitalsinline
hasNumberOfLevelsBeta() constvotca::xtp::Orbitalsinline
hasQMAtoms() constvotca::xtp::Orbitalsinline
hasQMEnergy() constvotca::xtp::Orbitalsinline
hasQMpackage() constvotca::xtp::Orbitalsinline
hasQPdiag() constvotca::xtp::Orbitalsinline
hasQPpert() constvotca::xtp::Orbitalsinline
hasRPAindices() constvotca::xtp::Orbitalsinline
hasRPAInputEnergies() constvotca::xtp::Orbitalsinline
hasTransitionDipoles() constvotca::xtp::Orbitalsinline
inactivedensity_votca::xtp::Orbitalsprivate
isOpenShell() constvotca::xtp::Orbitalsinline
lmos_votca::xtp::Orbitalsprivate
lmos_energies_votca::xtp::Orbitalsprivate
MOs() constvotca::xtp::Orbitalsinline
MOs()votca::xtp::Orbitalsinline
mos_votca::xtp::Orbitalsprivate
MOs_beta() constvotca::xtp::Orbitalsinline
MOs_beta()votca::xtp::Orbitalsinline
mos_beta_votca::xtp::Orbitalsprivate
mos_embedding_votca::xtp::Orbitalsprivate
number_alpha_electrons_votca::xtp::Orbitalsprivate
number_beta_electrons_votca::xtp::Orbitalsprivate
NumberofStates(QMStateType type) constvotca::xtp::Orbitalsinline
Occupations() constvotca::xtp::Orbitalsinline
Occupations()votca::xtp::Orbitalsinline
occupations_votca::xtp::Orbitalsprivate
occupied_levels_votca::xtp::Orbitalsprivate
occupied_levels_beta_votca::xtp::Orbitalsprivate
Orbitals()votca::xtp::Orbitals
orbitals_version()votca::xtp::Orbitalsinlineprivatestatic
OrderMOsbyEnergy()votca::xtp::Orbitals
Oscillatorstrengths() constvotca::xtp::Orbitals
PrepareDimerGuess(const Orbitals &orbitalsA, const Orbitals &orbitalsB)votca::xtp::Orbitals
qm_energy_votca::xtp::Orbitalsprivate
qm_package_votca::xtp::Orbitalsprivate
QMAtoms() constvotca::xtp::Orbitalsinline
QMAtoms()votca::xtp::Orbitalsinline
QPdiag() constvotca::xtp::Orbitalsinline
QPdiag()votca::xtp::Orbitalsinline
QPdiag_votca::xtp::Orbitalsprivate
qpmax_votca::xtp::Orbitalsprivate
qpmin_votca::xtp::Orbitalsprivate
QPpert_energies_votca::xtp::Orbitalsprivate
QPpertEnergies() constvotca::xtp::Orbitalsinline
QPpertEnergies()votca::xtp::Orbitalsinline
ReadBasisSetsFromCpt(CheckpointReader r)votca::xtp::Orbitals
ReadFromCpt(const std::string &filename)votca::xtp::Orbitals
ReadFromCpt(CheckpointReader r)votca::xtp::Orbitals
ReadFromCpt(CheckpointFile f)votca::xtp::Orbitalsprivate
rpa_inputenergies_votca::xtp::Orbitalsprivate
RPAInputEnergies() constvotca::xtp::Orbitalsinline
RPAInputEnergies()votca::xtp::Orbitalsinline
rpamax_votca::xtp::Orbitalsprivate
rpamin_votca::xtp::Orbitalsprivate
ScaHFX_votca::xtp::Orbitalsprivate
setBSEindices(Index vmin, Index cmax)votca::xtp::Orbitalsinline
setCalculationType(std::string CalcType)votca::xtp::Orbitalsinline
setChargeAndSpin(Index charge, Index spin)votca::xtp::Orbitalsinline
setECPName(const std::string &ECP)votca::xtp::Orbitalsinline
setEmbeddedMOs(tools::EigenSystem &system)votca::xtp::Orbitalsinline
SetFlagUseHqpOffdiag(bool flag)votca::xtp::Orbitalsinline
setGWindices(Index qpmin, Index qpmax)votca::xtp::Orbitalsinline
setInactiveDensity(Eigen::MatrixXd inactivedensity)votca::xtp::Orbitalsinline
setLMOs(const Eigen::MatrixXd &matrix)votca::xtp::Orbitalsinline
setLMOs_energies(const Eigen::VectorXd &energies)votca::xtp::Orbitalsinline
setNumberOfAlphaElectrons(Index electrons)votca::xtp::Orbitalsinline
setNumberOfBetaElectrons(Index electrons)votca::xtp::Orbitalsinline
setNumberOfOccupiedLevels(Index occupied_levels)votca::xtp::Orbitalsinline
setNumberOfOccupiedLevelsBeta(Index occupied_levels_beta)votca::xtp::Orbitalsinline
setNumofActiveElectrons(const Index active_electrons)votca::xtp::Orbitalsinline
setQMEnergy(double qmenergy)votca::xtp::Orbitalsinline
setQMpackage(const std::string &qmpackage)votca::xtp::Orbitalsinline
setRPAindices(Index rpamin, Index rpamax)votca::xtp::Orbitalsinline
setScaHFX(double ScaHFX)votca::xtp::Orbitalsinline
setTDAApprox(bool usedTDA)votca::xtp::Orbitalsinline
setTruncMOsFullBasis(const Eigen::MatrixXd &expandedMOs)votca::xtp::Orbitalsinline
SetupAuxBasis(std::string aux_basis_name)votca::xtp::Orbitals
SetupDftBasis(std::string basis_name)votca::xtp::Orbitals
setXCFunctionalName(std::string functionalname)votca::xtp::Orbitalsinline
setXCGrid(std::string grid)votca::xtp::Orbitalsinline
SortEnergies()votca::xtp::Orbitalsprivate
total_charge_votca::xtp::Orbitalsprivate
total_spin_votca::xtp::Orbitalsprivate
transition_dipoles_votca::xtp::Orbitalsprivate
TransitionDensityMatrix(const QMState &state) constvotca::xtp::Orbitalsprivate
TransitionDipoles() constvotca::xtp::Orbitalsinline
updateAtomPostion(Index atom_index, Eigen::Vector3d new_position)votca::xtp::Orbitalsinline
use_Hqp_offdiag_votca::xtp::Orbitalsprivate
useTDA_votca::xtp::Orbitalsprivate
WriteBasisSetsToCpt(CheckpointWriter w) constvotca::xtp::Orbitals
WriteToCpt(const std::string &filename) constvotca::xtp::Orbitals
WriteToCpt(CheckpointWriter w) constvotca::xtp::Orbitals
WriteToCpt(CheckpointFile f) constvotca::xtp::Orbitalsprivate
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