votca 2024.2-dev
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Public Member Functions | Private Member Functions | Static Private Member Functions | Private Attributes | List of all members
votca::xtp::Orbitals Class Reference

container for molecular orbitals More...

#include <orbitals.h>

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

 Orbitals ()
 
bool hasBasisSetSize () const
 
void setEmbeddedMOs (tools::EigenSystem &system)
 
const tools::EigenSystem & getEmbeddedMOs () const
 
void setTruncMOsFullBasis (const Eigen::MatrixXd &expandedMOs)
 
const Eigen::MatrixXd getTruncMOsFullBasis () const
 
Index getBasisSetSize () const
 
Index getLumo () const
 
Index getHomo () const
 
bool hasNumberOfLevels () const
 
bool hasNumberOfLevelsBeta () const
 
void setNumberOfOccupiedLevels (Index occupied_levels)
 
void setNumberOfOccupiedLevelsBeta (Index occupied_levels_beta)
 
bool hasNumberOfAlphaElectrons () const
 
bool hasNumberOfBetaElectrons () const
 
Index getNumberOfAlphaElectrons () const
 
Index getNumberOfBetaElectrons () const
 
void setNumberOfAlphaElectrons (Index electrons)
 
void setNumberOfBetaElectrons (Index electrons)
 
bool hasECPName () const
 
const std::string & getECPName () const
 
void setECPName (const std::string &ECP)
 
bool hasQMpackage () const
 
const std::string & getQMpackage () const
 
void setQMpackage (const std::string &qmpackage)
 
bool hasMOs () const
 
bool hasBetaMOs () const
 
const tools::EigenSystem & MOs () const
 
tools::EigenSystem & MOs ()
 
const Eigen::MatrixXd & Occupations () const
 
Eigen::MatrixXd & Occupations ()
 
const tools::EigenSystem & MOs_beta () const
 
tools::EigenSystem & MOs_beta ()
 
std::vector< Index > CheckDegeneracy (Index level, double energy_difference) const
 
Index NumberofStates (QMStateType type) const
 
void setCalculationType (std::string CalcType)
 
std::string getCalculationType () const
 
void setChargeAndSpin (Index charge, Index spin)
 
Index getSpin () const
 
Index getCharge () const
 
bool isOpenShell () const
 
bool hasQMAtoms () const
 
const QMMolecule & QMAtoms () const
 
QMMolecule & QMAtoms ()
 
void updateAtomPostion (Index atom_index, Eigen::Vector3d new_position)
 
void setXCFunctionalName (std::string functionalname)
 
const std::string & getXCFunctionalName () const
 
void setXCGrid (std::string grid)
 
const std::string & getXCGrid () const
 
bool hasQMEnergy () const
 
double getDFTTotalEnergy () const
 
void setQMEnergy (double qmenergy)
 
bool hasDFTbasisName () const
 
const std::string & getDFTbasisName () const
 
void SetupDftBasis (std::string basis_name)
 
void SetupAuxBasis (std::string aux_basis_name)
 
const AOBasis & getDftBasis () const
 
const AOBasis & getAuxBasis () const
 
bool hasAuxbasisName () const
 
const std::string getAuxbasisName () const
 
bool hasGWAindices () const
 
void setGWindices (Index qpmin, Index qpmax)
 
Index getGWAmin () const
 
Index getGWAmax () const
 
bool hasRPAindices () const
 
void setRPAindices (Index rpamin, Index rpamax)
 
Index getRPAmin () const
 
Index getRPAmax () const
 
void setTDAApprox (bool usedTDA)
 
bool getTDAApprox () const
 
bool hasBSEindices () const
 
void setBSEindices (Index vmin, Index cmax)
 
Index getBSEvmin () const
 
Index getBSEvmax () const
 
Index getBSEcmin () const
 
Index getBSEcmax () const
 
double getScaHFX () const
 
void setScaHFX (double ScaHFX)
 
bool hasRPAInputEnergies () const
 
const Eigen::VectorXd & RPAInputEnergies () const
 
Eigen::VectorXd & RPAInputEnergies ()
 
bool hasQPpert () const
 
const Eigen::VectorXd & QPpertEnergies () const
 
Eigen::VectorXd & QPpertEnergies ()
 
bool hasQPdiag () const
 
const tools::EigenSystem & QPdiag () const
 
tools::EigenSystem & QPdiag ()
 
bool hasBSETriplets () const
 
const tools::EigenSystem & BSETriplets () const
 
tools::EigenSystem & BSETriplets ()
 
bool hasBSESinglets () const
 
const tools::EigenSystem & BSESinglets () const
 
tools::EigenSystem & BSESinglets ()
 
bool hasBSESinglets_dynamic () const
 
const Eigen::VectorXd & BSESinglets_dynamic () const
 
Eigen::VectorXd & BSESinglets_dynamic ()
 
bool hasBSETriplets_dynamic () const
 
const Eigen::VectorXd & BSETriplets_dynamic () const
 
Eigen::VectorXd & BSETriplets_dynamic ()
 
bool hasTransitionDipoles () const
 
const std::vector< Eigen::Vector3d > & TransitionDipoles () const
 
Eigen::VectorXd Oscillatorstrengths () const
 
Eigen::Vector3d CalcElDipole (const QMState &state) const
 
Eigen::MatrixXd DensityMatrixFull (const QMState &state) const
 
Eigen::MatrixXd DensityMatrixWithoutGS (const QMState &state) const
 
Eigen::MatrixXd DensityMatrixGroundState () const
 
std::array< Eigen::MatrixXd, 2 > DensityMatrixExcitedState (const QMState &state) const
 
Eigen::MatrixXd DensityMatrixQuasiParticle (const QMState &state) const
 
Eigen::MatrixXd DensityMatrixKSstate (const QMState &state) const
 
Eigen::MatrixXd CalculateQParticleAORepresentation () const
 
double getTotalStateEnergy (const QMState &state) const
 
double getExcitedStateEnergy (const QMState &state) const
 
void OrderMOsbyEnergy ()
 
void PrepareDimerGuess (const Orbitals &orbitalsA, const Orbitals &orbitalsB)
 Guess for a dimer based on monomer orbitals.
 
void CalcCoupledTransition_Dipoles ()
 
void WriteToCpt (const std::string &filename) const
 
void ReadFromCpt (const std::string &filename)
 
void WriteToCpt (CheckpointWriter w) const
 
void WriteBasisSetsToCpt (CheckpointWriter w) const
 
void ReadFromCpt (CheckpointReader r)
 
void ReadBasisSetsFromCpt (CheckpointReader r)
 
bool GetFlagUseHqpOffdiag () const
 
void SetFlagUseHqpOffdiag (bool flag)
 
const Eigen::MatrixXd & getLMOs () const
 
void setLMOs (const Eigen::MatrixXd &matrix)
 
const Eigen::VectorXd & getLMOs_energies () const
 
void setLMOs_energies (const Eigen::VectorXd &energies)
 
Index getNumOfActiveElectrons ()
 
void setNumofActiveElectrons (const Index active_electrons)
 
const Eigen::MatrixXd & getInactiveDensity () const
 
void setInactiveDensity (Eigen::MatrixXd inactivedensity)
 

Private Member Functions

std::array< Eigen::MatrixXd, 3 > CalcFreeTransition_Dipoles () const
 
std::vector< Index > SortEnergies ()
 
void WriteToCpt (CheckpointFile f) const
 
void ReadFromCpt (CheckpointFile f)
 
Eigen::MatrixXd TransitionDensityMatrix (const QMState &state) const
 
std::array< Eigen::MatrixXd, 2 > DensityMatrixExcitedState_R (const QMState &state) const
 
std::array< Eigen::MatrixXd, 2 > DensityMatrixExcitedState_AR (const QMState &state) const
 
Eigen::MatrixXd CalcAuxMat_cc (const Eigen::VectorXd &coeffs) const
 
Eigen::MatrixXd CalcAuxMat_vv (const Eigen::VectorXd &coeffs) const
 

Static Private Member Functions

static constexpr int orbitals_version ()
 

Private Attributes

Index occupied_levels_
 
Index occupied_levels_beta_
 
Index number_alpha_electrons_
 
Index number_beta_electrons_
 
std::string ECP_ = ""
 
bool useTDA_
 
std::string CalcType_ = "NoEmbedding"
 
tools::EigenSystem mos_
 
tools::EigenSystem mos_beta_
 
Eigen::MatrixXd occupations_
 
tools::EigenSystem mos_embedding_
 
Eigen::MatrixXd lmos_
 
Eigen::VectorXd lmos_energies_
 
Index active_electrons_
 
Eigen::MatrixXd inactivedensity_
 
Eigen::MatrixXd expandedMOs_
 
QMMolecule atoms_
 
AOBasis dftbasis_
 
AOBasis auxbasis_
 
double qm_energy_ = 0
 
Index total_charge_
 
Index total_spin_
 
Index rpamin_ = 0
 
Index rpamax_ = 0
 
Index qpmin_ = 0
 
Index qpmax_ = 0
 
Index bse_vmin_ = 0
 
Index bse_vmax_ = 0
 
Index bse_cmin_ = 0
 
Index bse_cmax_ = 0
 
Index bse_size_ = 0
 
Index bse_vtotal_ = 0
 
Index bse_ctotal_ = 0
 
double ScaHFX_ = 0
 
std::string functionalname_ = ""
 
std::string grid_quality_ = ""
 
std::string qm_package_ = ""
 
Eigen::VectorXd rpa_inputenergies_
 
Eigen::VectorXd QPpert_energies_
 
tools::EigenSystem QPdiag_
 
tools::EigenSystem BSE_singlet_
 
std::vector< Eigen::Vector3d > transition_dipoles_
 
tools::EigenSystem BSE_triplet_
 
Eigen::VectorXd BSE_singlet_energies_dynamic_
 
Eigen::VectorXd BSE_triplet_energies_dynamic_
 
bool use_Hqp_offdiag_ = true
 

Detailed Description

container for molecular orbitals

The Orbitals class stores orbital id, energy, MO coefficients, basis set

Definition at line 46 of file orbitals.h.

Constructor & Destructor Documentation

◆ Orbitals()

votca::xtp::Orbitals::Orbitals ( )

Definition at line 37 of file orbitals.cc.

Member Function Documentation

◆ BSESinglets() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::BSESinglets ( )
inline

Definition at line 336 of file orbitals.h.

◆ BSESinglets() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::BSESinglets ( ) const
inline

Definition at line 334 of file orbitals.h.

◆ BSESinglets_dynamic() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::BSESinglets_dynamic ( )
inline

Definition at line 347 of file orbitals.h.

◆ BSESinglets_dynamic() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::BSESinglets_dynamic ( ) const
inline

Definition at line 343 of file orbitals.h.

◆ BSETriplets() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::BSETriplets ( )
inline

Definition at line 326 of file orbitals.h.

◆ BSETriplets() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::BSETriplets ( ) const
inline

Definition at line 324 of file orbitals.h.

◆ BSETriplets_dynamic() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::BSETriplets_dynamic ( )
inline

Definition at line 359 of file orbitals.h.

◆ BSETriplets_dynamic() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::BSETriplets_dynamic ( ) const
inline

Definition at line 355 of file orbitals.h.

◆ CalcAuxMat_cc()

Eigen::MatrixXd votca::xtp::Orbitals::CalcAuxMat_cc ( const Eigen::VectorXd & coeffs) const
private

Definition at line 369 of file orbitals.cc.

◆ CalcAuxMat_vv()

Eigen::MatrixXd votca::xtp::Orbitals::CalcAuxMat_vv ( const Eigen::VectorXd & coeffs) const
private

Definition at line 363 of file orbitals.cc.

◆ CalcCoupledTransition_Dipoles()

void votca::xtp::Orbitals::CalcCoupledTransition_Dipoles ( )

Definition at line 526 of file orbitals.cc.

◆ CalcElDipole()

Eigen::Vector3d votca::xtp::Orbitals::CalcElDipole ( const QMState & state) const

Definition at line 242 of file orbitals.cc.

◆ CalcFreeTransition_Dipoles()

std::array< Eigen::MatrixXd, 3 > votca::xtp::Orbitals::CalcFreeTransition_Dipoles ( ) const
private

Definition at line 508 of file orbitals.cc.

◆ CalculateQParticleAORepresentation()

Eigen::MatrixXd votca::xtp::Orbitals::CalculateQParticleAORepresentation ( ) const

Definition at line 217 of file orbitals.cc.

◆ CheckDegeneracy()

std::vector< Index > votca::xtp::Orbitals::CheckDegeneracy ( Index level,
double energy_difference ) const
Parameters
levelIndex of the level that is to be checked for degeneracy
energy_difference[ev] Two levels are degenerate if their energy is smaller than this value
Returns
vector with indices off all orbitals degenerate to this including itself

Definition at line 47 of file orbitals.cc.

◆ DensityMatrixExcitedState()

std::array< Eigen::MatrixXd, 2 > votca::xtp::Orbitals::DensityMatrixExcitedState ( const QMState & state) const

Definition at line 302 of file orbitals.cc.

◆ DensityMatrixExcitedState_AR()

std::array< Eigen::MatrixXd, 2 > votca::xtp::Orbitals::DensityMatrixExcitedState_AR ( const QMState & state) const
private

Definition at line 375 of file orbitals.cc.

◆ DensityMatrixExcitedState_R()

std::array< Eigen::MatrixXd, 2 > votca::xtp::Orbitals::DensityMatrixExcitedState_R ( const QMState & state) const
private

Definition at line 320 of file orbitals.cc.

◆ DensityMatrixFull()

Eigen::MatrixXd votca::xtp::Orbitals::DensityMatrixFull ( const QMState & state) const

Definition at line 140 of file orbitals.cc.

◆ DensityMatrixGroundState()

Eigen::MatrixXd votca::xtp::Orbitals::DensityMatrixGroundState ( ) const

Definition at line 183 of file orbitals.cc.

◆ DensityMatrixKSstate()

Eigen::MatrixXd votca::xtp::Orbitals::DensityMatrixKSstate ( const QMState & state) const

Definition at line 199 of file orbitals.cc.

◆ DensityMatrixQuasiParticle()

Eigen::MatrixXd votca::xtp::Orbitals::DensityMatrixQuasiParticle ( const QMState & state) const

Definition at line 226 of file orbitals.cc.

◆ DensityMatrixWithoutGS()

Eigen::MatrixXd votca::xtp::Orbitals::DensityMatrixWithoutGS ( const QMState & state) const

Definition at line 112 of file orbitals.cc.

◆ getAuxBasis()

const AOBasis & votca::xtp::Orbitals::getAuxBasis ( ) const
inline

Definition at line 218 of file orbitals.h.

◆ getAuxbasisName()

const std::string votca::xtp::Orbitals::getAuxbasisName ( ) const
inline

Definition at line 238 of file orbitals.h.

◆ getBasisSetSize()

Index votca::xtp::Orbitals::getBasisSetSize ( ) const
inline

Definition at line 64 of file orbitals.h.

◆ getBSEcmax()

Index votca::xtp::Orbitals::getBSEcmax ( ) const
inline

Definition at line 290 of file orbitals.h.

◆ getBSEcmin()

Index votca::xtp::Orbitals::getBSEcmin ( ) const
inline

Definition at line 288 of file orbitals.h.

◆ getBSEvmax()

Index votca::xtp::Orbitals::getBSEvmax ( ) const
inline

Definition at line 286 of file orbitals.h.

◆ getBSEvmin()

Index votca::xtp::Orbitals::getBSEvmin ( ) const
inline

Definition at line 284 of file orbitals.h.

◆ getCalculationType()

std::string votca::xtp::Orbitals::getCalculationType ( ) const
inline

Definition at line 159 of file orbitals.h.

◆ getCharge()

Index votca::xtp::Orbitals::getCharge ( ) const
inline

Definition at line 167 of file orbitals.h.

◆ getDftBasis()

const AOBasis & votca::xtp::Orbitals::getDftBasis ( ) const
inline

Definition at line 208 of file orbitals.h.

◆ getDFTbasisName()

const std::string & votca::xtp::Orbitals::getDFTbasisName ( ) const
inline

Definition at line 202 of file orbitals.h.

◆ getDFTTotalEnergy()

double votca::xtp::Orbitals::getDFTTotalEnergy ( ) const
inline

Definition at line 193 of file orbitals.h.

◆ getECPName()

const std::string & votca::xtp::Orbitals::getECPName ( ) const
inline

Definition at line 104 of file orbitals.h.

◆ getEmbeddedMOs()

const tools::EigenSystem & votca::xtp::Orbitals::getEmbeddedMOs ( ) const
inline

Definition at line 56 of file orbitals.h.

◆ getExcitedStateEnergy()

double votca::xtp::Orbitals::getExcitedStateEnergy ( const QMState & state) const

Definition at line 451 of file orbitals.cc.

◆ GetFlagUseHqpOffdiag()

bool votca::xtp::Orbitals::GetFlagUseHqpOffdiag ( ) const
inline

Definition at line 408 of file orbitals.h.

◆ getGWAmax()

Index votca::xtp::Orbitals::getGWAmax ( ) const
inline

Definition at line 251 of file orbitals.h.

◆ getGWAmin()

Index votca::xtp::Orbitals::getGWAmin ( ) const
inline

Definition at line 249 of file orbitals.h.

◆ getHomo()

Index votca::xtp::Orbitals::getHomo ( ) const
inline

Definition at line 68 of file orbitals.h.

◆ getInactiveDensity()

const Eigen::MatrixXd & votca::xtp::Orbitals::getInactiveDensity ( ) const
inline

Definition at line 424 of file orbitals.h.

◆ getLMOs()

const Eigen::MatrixXd & votca::xtp::Orbitals::getLMOs ( ) const
inline

Definition at line 411 of file orbitals.h.

◆ getLMOs_energies()

const Eigen::VectorXd & votca::xtp::Orbitals::getLMOs_energies ( ) const
inline

Definition at line 414 of file orbitals.h.

◆ getLumo()

Index votca::xtp::Orbitals::getLumo ( ) const
inline

Definition at line 66 of file orbitals.h.

◆ getNumberOfAlphaElectrons()

Index votca::xtp::Orbitals::getNumberOfAlphaElectrons ( ) const
inline

Definition at line 93 of file orbitals.h.

◆ getNumberOfBetaElectrons()

Index votca::xtp::Orbitals::getNumberOfBetaElectrons ( ) const
inline

Definition at line 94 of file orbitals.h.

◆ getNumOfActiveElectrons()

Index votca::xtp::Orbitals::getNumOfActiveElectrons ( )
inline

Definition at line 419 of file orbitals.h.

◆ getQMpackage()

const std::string & votca::xtp::Orbitals::getQMpackage ( ) const
inline

Definition at line 112 of file orbitals.h.

◆ getRPAmax()

Index votca::xtp::Orbitals::getRPAmax ( ) const
inline

Definition at line 264 of file orbitals.h.

◆ getRPAmin()

Index votca::xtp::Orbitals::getRPAmin ( ) const
inline

Definition at line 262 of file orbitals.h.

◆ getScaHFX()

double votca::xtp::Orbitals::getScaHFX ( ) const
inline

Definition at line 292 of file orbitals.h.

◆ getSpin()

Index votca::xtp::Orbitals::getSpin ( ) const
inline

Definition at line 166 of file orbitals.h.

◆ getTDAApprox()

bool votca::xtp::Orbitals::getTDAApprox ( ) const
inline

Definition at line 269 of file orbitals.h.

◆ getTotalStateEnergy()

double votca::xtp::Orbitals::getTotalStateEnergy ( const QMState & state) const

Definition at line 442 of file orbitals.cc.

◆ getTruncMOsFullBasis()

const Eigen::MatrixXd votca::xtp::Orbitals::getTruncMOsFullBasis ( ) const
inline

Definition at line 62 of file orbitals.h.

◆ getXCFunctionalName()

const std::string & votca::xtp::Orbitals::getXCFunctionalName ( ) const
inline

Definition at line 185 of file orbitals.h.

◆ getXCGrid()

const std::string & votca::xtp::Orbitals::getXCGrid ( ) const
inline

Definition at line 188 of file orbitals.h.

◆ hasAuxbasisName()

bool votca::xtp::Orbitals::hasAuxbasisName ( ) const
inline

Definition at line 234 of file orbitals.h.

◆ hasBasisSetSize()

bool votca::xtp::Orbitals::hasBasisSetSize ( ) const
inline

Definition at line 50 of file orbitals.h.

◆ hasBetaMOs()

bool votca::xtp::Orbitals::hasBetaMOs ( ) const
inline

Definition at line 118 of file orbitals.h.

◆ hasBSEindices()

bool votca::xtp::Orbitals::hasBSEindices ( ) const
inline

Definition at line 271 of file orbitals.h.

◆ hasBSESinglets()

bool votca::xtp::Orbitals::hasBSESinglets ( ) const
inline

Definition at line 330 of file orbitals.h.

◆ hasBSESinglets_dynamic()

bool votca::xtp::Orbitals::hasBSESinglets_dynamic ( ) const
inline

Definition at line 339 of file orbitals.h.

◆ hasBSETriplets()

bool votca::xtp::Orbitals::hasBSETriplets ( ) const
inline

Definition at line 320 of file orbitals.h.

◆ hasBSETriplets_dynamic()

bool votca::xtp::Orbitals::hasBSETriplets_dynamic ( ) const
inline

Definition at line 351 of file orbitals.h.

◆ hasDFTbasisName()

bool votca::xtp::Orbitals::hasDFTbasisName ( ) const
inline

Definition at line 198 of file orbitals.h.

◆ hasECPName()

bool votca::xtp::Orbitals::hasECPName ( ) const
inline

Definition at line 102 of file orbitals.h.

◆ hasGWAindices()

bool votca::xtp::Orbitals::hasGWAindices ( ) const
inline

Definition at line 242 of file orbitals.h.

◆ hasMOs()

bool votca::xtp::Orbitals::hasMOs ( ) const
inline

Definition at line 117 of file orbitals.h.

◆ hasNumberOfAlphaElectrons()

bool votca::xtp::Orbitals::hasNumberOfAlphaElectrons ( ) const
inline

Definition at line 86 of file orbitals.h.

◆ hasNumberOfBetaElectrons()

bool votca::xtp::Orbitals::hasNumberOfBetaElectrons ( ) const
inline

Definition at line 89 of file orbitals.h.

◆ hasNumberOfLevels()

bool votca::xtp::Orbitals::hasNumberOfLevels ( ) const
inline

Definition at line 71 of file orbitals.h.

◆ hasNumberOfLevelsBeta()

bool votca::xtp::Orbitals::hasNumberOfLevelsBeta ( ) const
inline

Definition at line 74 of file orbitals.h.

◆ hasQMAtoms()

bool votca::xtp::Orbitals::hasQMAtoms ( ) const
inline

Definition at line 170 of file orbitals.h.

◆ hasQMEnergy()

bool votca::xtp::Orbitals::hasQMEnergy ( ) const
inline

Definition at line 191 of file orbitals.h.

◆ hasQMpackage()

bool votca::xtp::Orbitals::hasQMpackage ( ) const
inline

Definition at line 110 of file orbitals.h.

◆ hasQPdiag()

bool votca::xtp::Orbitals::hasQPdiag ( ) const
inline

Definition at line 314 of file orbitals.h.

◆ hasQPpert()

bool votca::xtp::Orbitals::hasQPpert ( ) const
inline

Definition at line 304 of file orbitals.h.

◆ hasRPAindices()

bool votca::xtp::Orbitals::hasRPAindices ( ) const
inline

Definition at line 255 of file orbitals.h.

◆ hasRPAInputEnergies()

bool votca::xtp::Orbitals::hasRPAInputEnergies ( ) const
inline

Definition at line 297 of file orbitals.h.

◆ hasTransitionDipoles()

bool votca::xtp::Orbitals::hasTransitionDipoles ( ) const
inline

Definition at line 365 of file orbitals.h.

◆ isOpenShell()

bool votca::xtp::Orbitals::isOpenShell ( ) const
inline

Definition at line 168 of file orbitals.h.

◆ MOs() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::MOs ( )
inline

Definition at line 123 of file orbitals.h.

◆ MOs() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::MOs ( ) const
inline

Definition at line 122 of file orbitals.h.

◆ MOs_beta() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::MOs_beta ( )
inline

Definition at line 129 of file orbitals.h.

◆ MOs_beta() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::MOs_beta ( ) const
inline

Definition at line 128 of file orbitals.h.

◆ NumberofStates()

Index votca::xtp::Orbitals::NumberofStates ( QMStateType type) const
inline

Definition at line 135 of file orbitals.h.

◆ Occupations() [1/2]

Eigen::MatrixXd & votca::xtp::Orbitals::Occupations ( )
inline

Definition at line 126 of file orbitals.h.

◆ Occupations() [2/2]

const Eigen::MatrixXd & votca::xtp::Orbitals::Occupations ( ) const
inline

Definition at line 125 of file orbitals.h.

◆ orbitals_version()

static constexpr int votca::xtp::Orbitals::orbitals_version ( )
inlinestaticconstexprprivate

Definition at line 519 of file orbitals.h.

◆ OrderMOsbyEnergy()

void votca::xtp::Orbitals::OrderMOsbyEnergy ( )

Definition at line 552 of file orbitals.cc.

◆ Oscillatorstrengths()

Eigen::VectorXd votca::xtp::Orbitals::Oscillatorstrengths ( ) const

Definition at line 428 of file orbitals.cc.

◆ PrepareDimerGuess()

void votca::xtp::Orbitals::PrepareDimerGuess ( const Orbitals & orbitalsA,
const Orbitals & orbitalsB )

Guess for a dimer based on monomer orbitals.

Given two monomer orbitals (A and B) constructs a guess for dimer orbitals: | A 0 | and energies: [EA, EB] | 0 B |

Definition at line 571 of file orbitals.cc.

◆ QMAtoms() [1/2]

QMMolecule & votca::xtp::Orbitals::QMAtoms ( )
inline

Definition at line 174 of file orbitals.h.

◆ QMAtoms() [2/2]

const QMMolecule & votca::xtp::Orbitals::QMAtoms ( ) const
inline

Definition at line 172 of file orbitals.h.

◆ QPdiag() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::QPdiag ( )
inline

Definition at line 318 of file orbitals.h.

◆ QPdiag() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::QPdiag ( ) const
inline

Definition at line 317 of file orbitals.h.

◆ QPpertEnergies() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::QPpertEnergies ( )
inline

Definition at line 310 of file orbitals.h.

◆ QPpertEnergies() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::QPpertEnergies ( ) const
inline

Definition at line 308 of file orbitals.h.

◆ ReadBasisSetsFromCpt()

void votca::xtp::Orbitals::ReadBasisSetsFromCpt ( CheckpointReader r)

Definition at line 703 of file orbitals.cc.

◆ ReadFromCpt() [1/3]

void votca::xtp::Orbitals::ReadFromCpt ( CheckpointFile f)
private

Definition at line 697 of file orbitals.cc.

◆ ReadFromCpt() [2/3]

void votca::xtp::Orbitals::ReadFromCpt ( CheckpointReader r)

Definition at line 710 of file orbitals.cc.

◆ ReadFromCpt() [3/3]

void votca::xtp::Orbitals::ReadFromCpt ( const std::string & filename)

Definition at line 692 of file orbitals.cc.

◆ RPAInputEnergies() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::RPAInputEnergies ( )
inline

Definition at line 301 of file orbitals.h.

◆ RPAInputEnergies() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::RPAInputEnergies ( ) const
inline

Definition at line 299 of file orbitals.h.

◆ setBSEindices()

void votca::xtp::Orbitals::setBSEindices ( Index vmin,
Index cmax )
inline

Definition at line 273 of file orbitals.h.

◆ setCalculationType()

void votca::xtp::Orbitals::setCalculationType ( std::string CalcType)
inline

Definition at line 158 of file orbitals.h.

◆ setChargeAndSpin()

void votca::xtp::Orbitals::setChargeAndSpin ( Index charge,
Index spin )
inline

Definition at line 161 of file orbitals.h.

◆ setECPName()

void votca::xtp::Orbitals::setECPName ( const std::string & ECP)
inline

Definition at line 106 of file orbitals.h.

◆ setEmbeddedMOs()

void votca::xtp::Orbitals::setEmbeddedMOs ( tools::EigenSystem & system)
inline

Definition at line 54 of file orbitals.h.

◆ SetFlagUseHqpOffdiag()

void votca::xtp::Orbitals::SetFlagUseHqpOffdiag ( bool flag)
inline

Definition at line 409 of file orbitals.h.

◆ setGWindices()

void votca::xtp::Orbitals::setGWindices ( Index qpmin,
Index qpmax )
inline

Definition at line 244 of file orbitals.h.

◆ setInactiveDensity()

void votca::xtp::Orbitals::setInactiveDensity ( Eigen::MatrixXd inactivedensity)
inline

Definition at line 425 of file orbitals.h.

◆ setLMOs()

void votca::xtp::Orbitals::setLMOs ( const Eigen::MatrixXd & matrix)
inline

Definition at line 412 of file orbitals.h.

◆ setLMOs_energies()

void votca::xtp::Orbitals::setLMOs_energies ( const Eigen::VectorXd & energies)
inline

Definition at line 415 of file orbitals.h.

◆ setNumberOfAlphaElectrons()

void votca::xtp::Orbitals::setNumberOfAlphaElectrons ( Index electrons)
inline

Definition at line 96 of file orbitals.h.

◆ setNumberOfBetaElectrons()

void votca::xtp::Orbitals::setNumberOfBetaElectrons ( Index electrons)
inline

Definition at line 99 of file orbitals.h.

◆ setNumberOfOccupiedLevels()

void votca::xtp::Orbitals::setNumberOfOccupiedLevels ( Index occupied_levels)
inline

Definition at line 78 of file orbitals.h.

◆ setNumberOfOccupiedLevelsBeta()

void votca::xtp::Orbitals::setNumberOfOccupiedLevelsBeta ( Index occupied_levels_beta)
inline

Definition at line 81 of file orbitals.h.

◆ setNumofActiveElectrons()

void votca::xtp::Orbitals::setNumofActiveElectrons ( const Index active_electrons)
inline

Definition at line 420 of file orbitals.h.

◆ setQMEnergy()

void votca::xtp::Orbitals::setQMEnergy ( double qmenergy)
inline

Definition at line 195 of file orbitals.h.

◆ setQMpackage()

void votca::xtp::Orbitals::setQMpackage ( const std::string & qmpackage)
inline

Definition at line 114 of file orbitals.h.

◆ setRPAindices()

void votca::xtp::Orbitals::setRPAindices ( Index rpamin,
Index rpamax )
inline

Definition at line 257 of file orbitals.h.

◆ setScaHFX()

void votca::xtp::Orbitals::setScaHFX ( double ScaHFX)
inline

Definition at line 294 of file orbitals.h.

◆ setTDAApprox()

void votca::xtp::Orbitals::setTDAApprox ( bool usedTDA)
inline

Definition at line 268 of file orbitals.h.

◆ setTruncMOsFullBasis()

void votca::xtp::Orbitals::setTruncMOsFullBasis ( const Eigen::MatrixXd & expandedMOs)
inline

Definition at line 58 of file orbitals.h.

◆ SetupAuxBasis()

void votca::xtp::Orbitals::SetupAuxBasis ( std::string aux_basis_name)

Definition at line 99 of file orbitals.cc.

◆ SetupDftBasis()

void votca::xtp::Orbitals::SetupDftBasis ( std::string basis_name)

SetupDftBasis constructs the dft basis, to do this the overlap integral needs to be evaluated with libint. Hence libint should be initialized for it to work.

Definition at line 90 of file orbitals.cc.

◆ setXCFunctionalName()

void votca::xtp::Orbitals::setXCFunctionalName ( std::string functionalname)
inline

Definition at line 182 of file orbitals.h.

◆ setXCGrid()

void votca::xtp::Orbitals::setXCGrid ( std::string grid)
inline

Definition at line 187 of file orbitals.h.

◆ SortEnergies()

std::vector< Index > votca::xtp::Orbitals::SortEnergies ( )
private

Definition at line 72 of file orbitals.cc.

◆ TransitionDensityMatrix()

Eigen::MatrixXd votca::xtp::Orbitals::TransitionDensityMatrix ( const QMState & state) const
private

Definition at line 262 of file orbitals.cc.

◆ TransitionDipoles()

const std::vector< Eigen::Vector3d > & votca::xtp::Orbitals::TransitionDipoles ( ) const
inline

Definition at line 369 of file orbitals.h.

◆ updateAtomPostion()

void votca::xtp::Orbitals::updateAtomPostion ( Index atom_index,
Eigen::Vector3d new_position )
inline

Definition at line 176 of file orbitals.h.

◆ WriteBasisSetsToCpt()

void votca::xtp::Orbitals::WriteBasisSetsToCpt ( CheckpointWriter w) const

Definition at line 626 of file orbitals.cc.

◆ WriteToCpt() [1/3]

void votca::xtp::Orbitals::WriteToCpt ( CheckpointFile f) const
private

Definition at line 620 of file orbitals.cc.

◆ WriteToCpt() [2/3]

void votca::xtp::Orbitals::WriteToCpt ( CheckpointWriter w) const

Definition at line 633 of file orbitals.cc.

◆ WriteToCpt() [3/3]

void votca::xtp::Orbitals::WriteToCpt ( const std::string & filename) const

Definition at line 615 of file orbitals.cc.

Member Data Documentation

◆ active_electrons_

Index votca::xtp::Orbitals::active_electrons_
private

Definition at line 463 of file orbitals.h.

◆ atoms_

QMMolecule votca::xtp::Orbitals::atoms_
private

Definition at line 467 of file orbitals.h.

◆ auxbasis_

AOBasis votca::xtp::Orbitals::auxbasis_
private

Definition at line 470 of file orbitals.h.

◆ bse_cmax_

Index votca::xtp::Orbitals::bse_cmax_ = 0
private

Definition at line 486 of file orbitals.h.

◆ bse_cmin_

Index votca::xtp::Orbitals::bse_cmin_ = 0
private

Definition at line 485 of file orbitals.h.

◆ bse_ctotal_

Index votca::xtp::Orbitals::bse_ctotal_ = 0
private

Definition at line 489 of file orbitals.h.

◆ BSE_singlet_

tools::EigenSystem votca::xtp::Orbitals::BSE_singlet_
private

Definition at line 504 of file orbitals.h.

◆ BSE_singlet_energies_dynamic_

Eigen::VectorXd votca::xtp::Orbitals::BSE_singlet_energies_dynamic_
private

Definition at line 509 of file orbitals.h.

◆ bse_size_

Index votca::xtp::Orbitals::bse_size_ = 0
private

Definition at line 487 of file orbitals.h.

◆ BSE_triplet_

tools::EigenSystem votca::xtp::Orbitals::BSE_triplet_
private

Definition at line 506 of file orbitals.h.

◆ BSE_triplet_energies_dynamic_

Eigen::VectorXd votca::xtp::Orbitals::BSE_triplet_energies_dynamic_
private

Definition at line 510 of file orbitals.h.

◆ bse_vmax_

Index votca::xtp::Orbitals::bse_vmax_ = 0
private

Definition at line 484 of file orbitals.h.

◆ bse_vmin_

Index votca::xtp::Orbitals::bse_vmin_ = 0
private

Definition at line 483 of file orbitals.h.

◆ bse_vtotal_

Index votca::xtp::Orbitals::bse_vtotal_ = 0
private

Definition at line 488 of file orbitals.h.

◆ CalcType_

std::string votca::xtp::Orbitals::CalcType_ = "NoEmbedding"
private

Definition at line 453 of file orbitals.h.

◆ dftbasis_

AOBasis votca::xtp::Orbitals::dftbasis_
private

Definition at line 469 of file orbitals.h.

◆ ECP_

std::string votca::xtp::Orbitals::ECP_ = ""
private

Definition at line 450 of file orbitals.h.

◆ expandedMOs_

Eigen::MatrixXd votca::xtp::Orbitals::expandedMOs_
private

Definition at line 465 of file orbitals.h.

◆ functionalname_

std::string votca::xtp::Orbitals::functionalname_ = ""
private

Definition at line 493 of file orbitals.h.

◆ grid_quality_

std::string votca::xtp::Orbitals::grid_quality_ = ""
private

Definition at line 494 of file orbitals.h.

◆ inactivedensity_

Eigen::MatrixXd votca::xtp::Orbitals::inactivedensity_
private

Definition at line 464 of file orbitals.h.

◆ lmos_

Eigen::MatrixXd votca::xtp::Orbitals::lmos_
private

Definition at line 461 of file orbitals.h.

◆ lmos_energies_

Eigen::VectorXd votca::xtp::Orbitals::lmos_energies_
private

Definition at line 462 of file orbitals.h.

◆ mos_

tools::EigenSystem votca::xtp::Orbitals::mos_
private

Definition at line 455 of file orbitals.h.

◆ mos_beta_

tools::EigenSystem votca::xtp::Orbitals::mos_beta_
private

Definition at line 456 of file orbitals.h.

◆ mos_embedding_

tools::EigenSystem votca::xtp::Orbitals::mos_embedding_
private

Definition at line 459 of file orbitals.h.

◆ number_alpha_electrons_

Index votca::xtp::Orbitals::number_alpha_electrons_
private

Definition at line 448 of file orbitals.h.

◆ number_beta_electrons_

Index votca::xtp::Orbitals::number_beta_electrons_
private

Definition at line 449 of file orbitals.h.

◆ occupations_

Eigen::MatrixXd votca::xtp::Orbitals::occupations_
private

Definition at line 457 of file orbitals.h.

◆ occupied_levels_

Index votca::xtp::Orbitals::occupied_levels_
private

Definition at line 446 of file orbitals.h.

◆ occupied_levels_beta_

Index votca::xtp::Orbitals::occupied_levels_beta_
private

Definition at line 447 of file orbitals.h.

◆ qm_energy_

double votca::xtp::Orbitals::qm_energy_ = 0
private

Definition at line 472 of file orbitals.h.

◆ qm_package_

std::string votca::xtp::Orbitals::qm_package_ = ""
private

Definition at line 495 of file orbitals.h.

◆ QPdiag_

tools::EigenSystem votca::xtp::Orbitals::QPdiag_
private

Definition at line 502 of file orbitals.h.

◆ qpmax_

Index votca::xtp::Orbitals::qpmax_ = 0
private

Definition at line 482 of file orbitals.h.

◆ qpmin_

Index votca::xtp::Orbitals::qpmin_ = 0
private

Definition at line 481 of file orbitals.h.

◆ QPpert_energies_

Eigen::VectorXd votca::xtp::Orbitals::QPpert_energies_
private

Definition at line 499 of file orbitals.h.

◆ rpa_inputenergies_

Eigen::VectorXd votca::xtp::Orbitals::rpa_inputenergies_
private

Definition at line 497 of file orbitals.h.

◆ rpamax_

Index votca::xtp::Orbitals::rpamax_ = 0
private

Definition at line 479 of file orbitals.h.

◆ rpamin_

Index votca::xtp::Orbitals::rpamin_ = 0
private

Definition at line 478 of file orbitals.h.

◆ ScaHFX_

double votca::xtp::Orbitals::ScaHFX_ = 0
private

Definition at line 491 of file orbitals.h.

◆ total_charge_

Index votca::xtp::Orbitals::total_charge_
private

Definition at line 474 of file orbitals.h.

◆ total_spin_

Index votca::xtp::Orbitals::total_spin_
private

Definition at line 475 of file orbitals.h.

◆ transition_dipoles_

std::vector<Eigen::Vector3d> votca::xtp::Orbitals::transition_dipoles_
private

Definition at line 505 of file orbitals.h.

◆ use_Hqp_offdiag_

bool votca::xtp::Orbitals::use_Hqp_offdiag_ = true
private

Definition at line 512 of file orbitals.h.

◆ useTDA_

bool votca::xtp::Orbitals::useTDA_
private

Definition at line 451 of file orbitals.h.

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