Container for molecular orbitals and derived one-particle data. More...

#include <orbitals.h>

Collaboration diagram for votca::xtp::Orbitals:

[legend]

Public Member Functions
	Orbitals ()
	Construct an empty orbital container with default metadata.
bool	hasBasisSetSize () const
	Report whether a DFT AO basis has already been attached.
void	setEmbeddedMOs (tools::EigenSystem &system)
	Store molecular orbitals obtained from an embedding calculation.
const tools::EigenSystem &	getEmbeddedMOs () const
	Return molecular orbitals obtained from an embedding calculation.
void	setTruncMOsFullBasis (const Eigen::MatrixXd &expandedMOs)
	Store truncated active-region orbitals expanded back to the full AO basis.
const Eigen::MatrixXd	getTruncMOsFullBasis () const
	Return truncated active-region orbitals represented in the full AO basis.
Index	getBasisSetSize () const
	Return the number of AO basis functions in the DFT basis.
Index	getLumoAlpha () const
	Return the alpha-spin LUMO index inferred from the stored electron counts.
Index	getHomoAlpha () const
	Return the alpha-spin HOMO index.
Index	getLumoBeta () const
Index	getHomoBeta () const
	Return the beta-spin HOMO index.
Index	getLumo () const
	Return the default LUMO index used by spin-agnostic callers.
Index	getHomo () const
	Return the default HOMO index used by spin-agnostic callers.
bool	hasNumberOfLevels () const
	Report whether the number of occupied spatial orbitals has been set.
bool	hasNumberOfLevelsBeta () const
void	setNumberOfOccupiedLevels (Index occupied_levels)
void	setNumberOfOccupiedLevelsBeta (Index occupied_levels_beta)
	Store the number of occupied beta-spin orbitals.
void	setNumberOfAlphaElectrons (Index electrons)
	Store the total number of alpha electrons.
void	setNumberOfBetaElectrons (Index electrons)
	Store the total number of beta electrons.
bool	hasNumberOfAlphaElectrons () const
	Report whether the alpha-electron count has been set explicitly.
bool	hasNumberOfBetaElectrons () const
	Report whether the beta-electron count has been set explicitly.
Index	getNumberOfAlphaElectrons () const
	Return the stored number of alpha electrons.
Index	getNumberOfBetaElectrons () const
	Return the stored number of beta electrons.
bool	hasECPName () const
	Report whether an effective core potential label has been stored.
const std::string &	getECPName () const
	Return the effective core potential label.
void	setECPName (const std::string &ECP)
	Store the effective core potential label.
bool	hasQMpackage () const
	Report whether the originating QM package name has been stored.
const std::string &	getQMpackage () const
	Return the stored QM package name.
void	setQMpackage (const std::string &qmpackage)
	Store the name of the QM package that produced these orbitals.
bool	hasMOs () const
	Report whether alpha/restricted molecular orbitals are available.
bool	hasBetaMOs () const
	Report whether beta-spin molecular orbitals are available.
const tools::EigenSystem &	MOs () const
	Return read-only access to alpha/restricted molecular orbitals.
tools::EigenSystem &	MOs ()
	Return writable access to alpha/restricted molecular orbitals.
const Eigen::MatrixXd &	Occupations () const
	Return the stored fractional occupation matrix.
Eigen::MatrixXd &	Occupations ()
	Return writable access to the fractional occupation matrix.
const tools::EigenSystem &	MOs_beta () const
	Return read-only access to beta-spin molecular orbitals.
tools::EigenSystem &	MOs_beta ()
	Return writable access to beta-spin molecular orbitals.
std::vector< Index >	CheckDegeneracy (Index level, double energy_difference) const
Index	NumberofStates (QMStateType type) const
	Return the number of states available for the requested state family.
void	setCalculationType (std::string CalcType)
	Store the calculation-type tag used by downstream workflows.
std::string	getCalculationType () const
	Return the stored calculation-type tag.
void	setChargeAndSpin (Index charge, Index spin)
Index	getSpin () const
	Return the stored spin multiplicity.
Index	getCharge () const
	Return the stored total charge.
bool	isOpenShell () const
	Report whether the stored state corresponds to an open-shell system.
bool	hasQMAtoms () const
	Report whether a molecular geometry has been stored.
const QMMolecule &	QMAtoms () const
	Return read-only access to the molecular geometry.
QMMolecule &	QMAtoms ()
	Return writable access to the molecular geometry.
void	updateAtomPostion (Index atom_index, Eigen::Vector3d new_position)
	Update one atomic position and keep attached AO basis shells synchronized.
void	setXCFunctionalName (std::string functionalname)
const std::string &	getXCFunctionalName () const
	Return the exchange-correlation functional label.
void	setXCGrid (std::string grid)
	Store the numerical XC grid quality label.
const std::string &	getXCGrid () const
	Return the numerical XC grid quality label.
bool	hasQMEnergy () const
	Report whether a total electronic energy has been stored.
double	getDFTTotalEnergy () const
	Return the stored total DFT energy.
void	setQMEnergy (double qmenergy)
	Store the total DFT energy.
bool	hasForces () const
	Report whether nuclear forces have been stored.
const Eigen::MatrixXd &	getForces () const
	Return the stored nuclear forces (Natoms x 3, Hartree/Bohr).
void	setForces (const Eigen::MatrixXd &forces)
bool	hasDFTbasisName () const
	Report whether a DFT basis-set name has been stored.
const std::string &	getDFTbasisName () const
	Return the DFT basis-set name.
void	SetupDftBasis (std::string basis_name)
	Build and attach the DFT AO basis from the stored molecular geometry.
void	SetupAuxBasis (std::string aux_basis_name)
const AOBasis &	getDftBasis () const
	Return the DFT AO basis, throwing if it has not been initialized.
const AOBasis &	getAuxBasis () const
	Return the auxiliary AO basis, throwing if it has not been initialized.
bool	hasAuxbasisName () const
	Report whether an auxiliary basis-set name has been stored.
const std::string	getAuxbasisName () const
	Return the auxiliary basis-set name.
bool	hasGWAindices () const
	Report whether the GW quasiparticle window has been defined.
void	setGWindices (Index qpmin, Index qpmax)
	Store the orbital window used in GW calculations.
Index	getGWAmin () const
	Return the lower GW orbital index.
Index	getGWAmax () const
	Return the upper GW orbital index.
bool	hasRPAindices () const
	Report whether the RPA window has been defined.
void	setRPAindices (Index rpamin, Index rpamax)
	Store the orbital window used in RPA calculations.
Index	getRPAmin () const
	Return the lower RPA orbital index.
Index	getRPAmax () const
	Return the upper RPA orbital index.
void	setTDAApprox (bool usedTDA)
	Enable or disable the Tamm-Dancoff approximation flag.
bool	getTDAApprox () const
	Return whether the Tamm-Dancoff approximation is enabled.
bool	hasBSEindices () const
	Report whether the BSE valence/conduction window has been defined.
void	setBSEindices (Index vmin, Index cmax)
Index	getBSEvmin () const
	Return the lowest valence orbital included in BSE.
Index	getBSEvmax () const
	Return the highest valence orbital included in BSE.
Index	getBSEcmin () const
	Return the lowest conduction orbital included in BSE.
Index	getBSEcmax () const
	Return the highest conduction orbital included in BSE.
double	getScaHFX () const
	Return the fraction of exact exchange associated with the functional.
void	setScaHFX (double ScaHFX)
	Store the fraction of exact exchange associated with the functional.
bool	hasRPAInputEnergies () const
	Report whether RPA input energies are available.
const Eigen::VectorXd &	RPAInputEnergies () const
	Return read-only access to the RPA input energies.
Eigen::VectorXd &	RPAInputEnergies ()
	Return writable access to the RPA input energies.
bool	hasQPpert () const
	Report whether perturbative quasiparticle energies are available.
const Eigen::VectorXd &	QPpertEnergies () const
	Return read-only access to perturbative quasiparticle energies.
Eigen::VectorXd &	QPpertEnergies ()
	Return writable access to perturbative quasiparticle energies.
bool	hasQPdiag () const
const tools::EigenSystem &	QPdiag () const
	Return read-only access to the diagonalized quasiparticle representation.
tools::EigenSystem &	QPdiag ()
	Return writable access to the diagonalized quasiparticle representation.
bool	hasQSGWRotation () const
	Return whether a QSGW rotation matrix is available.
const Eigen::MatrixXd &	getQSGWRotation () const
void	setQSGWRotation (const Eigen::MatrixXd &U)
	Store the QSGW rotation matrix U produced by GW::CalculateQSGW.
bool	hasBSETriplets () const
	Report whether triplet BSE eigenpairs are available.
const tools::EigenSystem &	BSETriplets () const
	Return read-only access to triplet BSE eigenpairs.
tools::EigenSystem &	BSETriplets ()
	Return writable access to triplet BSE eigenpairs.
bool	hasBSESinglets () const
	Report whether singlet BSE eigenpairs are available.
const tools::EigenSystem &	BSESinglets () const
	Return read-only access to singlet BSE eigenpairs.
tools::EigenSystem &	BSESinglets ()
	Return writable access to singlet BSE eigenpairs.
bool	hasBSESinglets_dynamic () const
	Report whether dynamically screened singlet BSE energies are available.
const Eigen::VectorXd &	BSESinglets_dynamic () const
	Return dynamically screened singlet BSE energies.
Eigen::VectorXd &	BSESinglets_dynamic ()
	Return writable access to dynamically screened singlet BSE energies.
bool	hasBSETriplets_dynamic () const
	Report whether dynamically screened triplet BSE energies are available.
const Eigen::VectorXd &	BSETriplets_dynamic () const
	Return dynamically screened triplet BSE energies.
Eigen::VectorXd &	BSETriplets_dynamic ()
	Return writable access to dynamically screened triplet BSE energies.
bool	hasTransitionDipoles () const
	Report whether transition dipole moments have been computed.
const std::vector< Eigen::Vector3d > &	TransitionDipoles () const
	Return the stored transition dipole moments.
Eigen::VectorXd	Oscillatorstrengths () const
Eigen::VectorXd	Oscillatorstrengths (const QMStateType &type) const
	Compute oscillator strengths for a specific excitation family.
Eigen::Vector3d	CalcElDipole (const QMState &state) const
	Compute the electronic dipole moment associated with a state density.
Eigen::MatrixXd	DensityMatrixFull (const QMState &state) const
Eigen::MatrixXd	DensityMatrixWithoutGS (const QMState &state) const
Eigen::MatrixXd	DensityMatrixGroundState () const
	Build the ground-state AO density matrix from the stored orbitals.
std::array< Eigen::MatrixXd, 2 >	DensityMatrixExcitedState (const QMState &state) const
	Build separate hole and electron AO densities for an excited state.
Eigen::MatrixXd	DensityMatrixQuasiParticle (const QMState &state) const
	Build the AO density matrix for a quasiparticle state.
Eigen::MatrixXd	DensityMatrixKSstate (const QMState &state) const
	Build the AO density matrix for a single KS orbital state.
Eigen::MatrixXd	CalculateQParticleAORepresentation () const
	Transform quasiparticle amplitudes into the AO representation.
double	getTotalStateEnergy (const QMState &state) const
	Return the absolute total energy of the requested state in Hartree.
double	getExcitedStateEnergy (const QMState &state) const
	Return the excitation energy of the requested state in Hartree.
void	OrderMOsbyEnergy ()
void	OrderMOsbyEnergyAlpha ()
void	OrderMOsbyEnergyBeta ()
	Same as OrderMOsbyEnergyAlpha, but for the BETA channel (mos_beta_).
void	PrepareDimerGuess (const Orbitals &orbitalsA, const Orbitals &orbitalsB)
	Guess for a dimer based on monomer orbitals.
void	PrepareDimerGuessMixedSpin (const Orbitals &orbitalsA, const Orbitals &orbitalsB)
	Guess for a dimer of two monomers with independently ARBITRARY charge and spin, built by combining each monomer's own, already- converged electronic structure directly.
void	CalcCoupledTransition_Dipoles ()
void	CalcCoupledTransition_Dipoles (const QMStateType &type)
	Compute transition dipoles for a specific excitation family.
void	WriteToCpt (const std::string &filename) const
	Write the orbital container to a checkpoint file on disk.
void	ReadFromCpt (const std::string &filename)
	Read the orbital container from a checkpoint file on disk.
void	WriteToCpt (CheckpointWriter &w) const
	Serialize the orbital container into an already-open checkpoint writer.
void	WriteBasisSetsToCpt (CheckpointWriter &w) const
void	ReadFromCpt (CheckpointReader &r)
	Deserialize the orbital container from an already-open checkpoint reader.
void	ReadBasisSetsFromCpt (CheckpointReader &r)
	Deserialize attached AO basis sets from an already-open checkpoint reader.
bool	GetFlagUseHqpOffdiag () const
void	SetFlagUseHqpOffdiag (bool flag)
bool	isQSGW () const
void	setQSGW (bool flag)
const Eigen::MatrixXd &	getLMOs () const
	Return localized molecular orbitals, if available.
void	setLMOs (const Eigen::MatrixXd &matrix)
	Store localized molecular orbitals.
const Eigen::VectorXd &	getLMOs_energies () const
	Return the energies associated with localized molecular orbitals.
void	setLMOs_energies (const Eigen::VectorXd &energies)
	Store the energies associated with localized molecular orbitals.
Index	getNumOfActiveElectrons ()
	Return the number of electrons assigned to the active region.
void	setNumofActiveElectrons (const Index active_electrons)
	Store the number of electrons assigned to the active region.
const Eigen::MatrixXd &	getInactiveDensity () const
	Return the inactive-region density matrix used in embedding workflows.
void	setInactiveDensity (Eigen::MatrixXd inactivedensity)
	Store the inactive-region density matrix used in embedding workflows.
bool	hasUnrestrictedOrbitals () const
	Report whether separate beta-spin orbitals are present.
bool	isRestrictedOpenShell () const
	Report whether the orbitals represent a restricted open-shell reference.
bool	isUnrestrictedOpenShell () const
std::array< Eigen::MatrixXd, 2 >	DensityMatrixGroundStateSpinResolved () const
bool	hasRPAInputEnergiesAlpha () const
bool	hasRPAInputEnergiesBeta () const
const Eigen::VectorXd &	RPAInputEnergiesAlpha () const
const Eigen::VectorXd &	RPAInputEnergiesBeta () const
Eigen::VectorXd &	RPAInputEnergiesAlpha ()
Eigen::VectorXd &	RPAInputEnergiesBeta ()
bool	hasQPpertAlpha () const
bool	hasQPpertBeta () const
const Eigen::MatrixXd &	QPpertEnergiesAlpha () const
const Eigen::MatrixXd &	QPpertEnergiesBeta () const
Eigen::MatrixXd &	QPpertEnergiesAlpha ()
Eigen::MatrixXd &	QPpertEnergiesBeta ()
bool	hasQPdiagAlpha () const
bool	hasQPdiagBeta () const
const tools::EigenSystem &	QPdiagAlpha () const
const tools::EigenSystem &	QPdiagBeta () const
tools::EigenSystem &	QPdiagAlpha ()
tools::EigenSystem &	QPdiagBeta ()
bool	hasBSEUKS () const
const tools::EigenSystem &	BSEUKS () const
tools::EigenSystem &	BSEUKS ()
bool	hasBSEUKS_dynamic () const
const Eigen::VectorXd &	BSEUKS_dynamic () const
Eigen::VectorXd &	BSEUKS_dynamic ()

Private Member Functions
std::array< Eigen::MatrixXd, 3 >	CalcFreeTransition_Dipoles () const
std::vector< Index >	SortEnergies ()
std::vector< Index >	SortEnergiesAlpha ()
std::vector< Index >	SortEnergiesBeta ()
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_ = 0
Index	occupied_levels_beta_ = 0
Index	number_alpha_electrons_ = 0
Index	number_beta_electrons_ = 0
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_ = 0
Eigen::MatrixXd	inactivedensity_
Eigen::MatrixXd	expandedMOs_
QMMolecule	atoms_
AOBasis	dftbasis_
AOBasis	auxbasis_
double	qm_energy_ = 0
Eigen::MatrixXd	forces_
Index	total_charge_ = 0
Index	total_spin_ = 1
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_
Eigen::MatrixXd	qsgw_rotation_
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_ = false
bool	is_qsgw_ = false
Eigen::VectorXd	rpa_inputenergies_alpha_
Eigen::VectorXd	rpa_inputenergies_beta_
Eigen::MatrixXd	QPpert_energies_alpha_
Eigen::MatrixXd	QPpert_energies_beta_
tools::EigenSystem	QPdiag_alpha_
tools::EigenSystem	QPdiag_beta_
tools::EigenSystem	BSE_uks_
Eigen::VectorXd	BSE_uks_energies_dynamic_

Detailed Description

Container for molecular orbitals and derived one-particle data.

Besides orbital energies and coefficients, the class stores basis-set metadata, electron counts, spin information, excited-state amplitudes, and helpers for building AO-basis density matrices from the stored states.

Definition at line 47 of file orbitals.h.

Constructor & Destructor Documentation

◆ Orbitals()

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

Construct an empty orbital container with default metadata.

AO-basis one-particle observables built from stored orbitals.

This file implements density matrices, transition densities, dipoles, and related projections derived from the MO coefficients stored in Orbitals. The formulas are written in the AO basis so they can be combined directly with other matrix elements used throughout XTP.

Definition at line 46 of file orbitals.cc.

Member Function Documentation

◆ BSESinglets() [1/2]

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

inline

Return writable access to singlet BSE eigenpairs.

Definition at line 504 of file orbitals.h.

◆ BSESinglets() [2/2]

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

inline

Return read-only access to singlet BSE eigenpairs.

Definition at line 501 of file orbitals.h.

◆ BSESinglets_dynamic() [1/2]

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

inline

Return writable access to dynamically screened singlet BSE energies.

Definition at line 518 of file orbitals.h.

◆ BSESinglets_dynamic() [2/2]

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

inline

Return dynamically screened singlet BSE energies.

Definition at line 513 of file orbitals.h.

◆ BSETriplets() [1/2]

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

inline

Return writable access to triplet BSE eigenpairs.

Definition at line 491 of file orbitals.h.

◆ BSETriplets() [2/2]

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

inline

Return read-only access to triplet BSE eigenpairs.

Definition at line 488 of file orbitals.h.

◆ BSETriplets_dynamic() [1/2]

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

inline

Return writable access to dynamically screened triplet BSE energies.

Definition at line 533 of file orbitals.h.

◆ BSETriplets_dynamic() [2/2]

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

inline

Return dynamically screened triplet BSE energies.

Definition at line 528 of file orbitals.h.

◆ BSEUKS() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::BSEUKS ( )

inline

Definition at line 761 of file orbitals.h.

◆ BSEUKS() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::BSEUKS ( ) const

inline

Definition at line 760 of file orbitals.h.

◆ BSEUKS_dynamic() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::BSEUKS_dynamic ( )

inline

Definition at line 769 of file orbitals.h.

◆ BSEUKS_dynamic() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::BSEUKS_dynamic ( ) const

inline

Definition at line 766 of file orbitals.h.

◆ CalcAuxMat_cc()

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

private

Definition at line 584 of file orbitals.cc.

◆ CalcAuxMat_vv()

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

private

Definition at line 578 of file orbitals.cc.

◆ CalcCoupledTransition_Dipoles() [1/2]

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

Compute transition dipoles for coupled excited states from the stored BSE data for the default restricted singlet BSE case.

Definition at line 760 of file orbitals.cc.

◆ CalcCoupledTransition_Dipoles() [2/2]

void votca::xtp::Orbitals::CalcCoupledTransition_Dipoles ( const QMStateType & type )

Compute transition dipoles for a specific excitation family.

Definition at line 764 of file orbitals.cc.

◆ CalcElDipole()

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

Compute the electronic dipole moment associated with a state density.

Definition at line 288 of file orbitals.cc.

◆ CalcFreeTransition_Dipoles()

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

private

Definition at line 742 of file orbitals.cc.

◆ CalculateQParticleAORepresentation()

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

Transform quasiparticle amplitudes into the AO representation.

Definition at line 250 of file orbitals.cc.

◆ CheckDegeneracy()

std::vector< Index > votca::xtp::Orbitals::CheckDegeneracy	(	Index	level,
		double	energy_difference ) const

Return all orbitals whose energies are degenerate with the requested level within a tolerance.

Parameters

level	Index 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 56 of file orbitals.cc.

◆ DensityMatrixExcitedState()

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

Build separate hole and electron AO densities for an excited state.

Definition at line 413 of file orbitals.cc.

◆ DensityMatrixExcitedState_AR()

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

private

Definition at line 590 of file orbitals.cc.

◆ DensityMatrixExcitedState_R()

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

private

Definition at line 535 of file orbitals.cc.

◆ DensityMatrixFull()

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

Build the full AO density matrix for an excited or transition state including the ground-state part.

Definition at line 150 of file orbitals.cc.

◆ DensityMatrixGroundState()

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

Build the ground-state AO density matrix from the stored orbitals.

Definition at line 220 of file orbitals.cc.

◆ DensityMatrixGroundStateSpinResolved()

std::array< Eigen::MatrixXd, 2 > votca::xtp::Orbitals::DensityMatrixGroundStateSpinResolved ( ) const

Build separate alpha and beta ground-state density matrices from the stored orbitals.

Definition at line 1380 of file orbitals.cc.

◆ DensityMatrixKSstate()

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

Build the AO density matrix for a single KS orbital state.

Definition at line 232 of file orbitals.cc.

◆ DensityMatrixQuasiParticle()

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

Build the AO density matrix for a quasiparticle state.

Definition at line 265 of file orbitals.cc.

◆ DensityMatrixWithoutGS()

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

Build the excited- or transition-state density contribution without the ground-state density.

Definition at line 121 of file orbitals.cc.

◆ getAuxBasis()

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

inline

Return the auxiliary AO basis, throwing if it has not been initialized.

Definition at line 339 of file orbitals.h.

◆ getAuxbasisName()

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

inline

Return the auxiliary basis-set name.

Definition at line 361 of file orbitals.h.

◆ getBasisSetSize()

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

inline

Return the number of AO basis functions in the DFT basis.

Definition at line 72 of file orbitals.h.

◆ getBSEcmax()

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

inline

Return the highest conduction orbital included in BSE.

Definition at line 430 of file orbitals.h.

◆ getBSEcmin()

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

inline

Return the lowest conduction orbital included in BSE.

Definition at line 427 of file orbitals.h.

◆ getBSEvmax()

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

inline

Return the highest valence orbital included in BSE.

Definition at line 424 of file orbitals.h.

◆ getBSEvmin()

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

inline

Return the lowest valence orbital included in BSE.

Definition at line 421 of file orbitals.h.

◆ getCalculationType()

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

inline

Return the stored calculation-type tag.

Definition at line 242 of file orbitals.h.

◆ getCharge()

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

inline

Return the stored total charge.

Definition at line 254 of file orbitals.h.

◆ getDftBasis()

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

inline

Return the DFT AO basis, throwing if it has not been initialized.

Definition at line 328 of file orbitals.h.

◆ getDFTbasisName()

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

inline

Return the DFT basis-set name.

Definition at line 318 of file orbitals.h.

◆ getDFTTotalEnergy()

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

inline

Return the stored total DFT energy.

Definition at line 292 of file orbitals.h.

◆ getECPName()

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

inline

Return the effective core potential label.

Definition at line 167 of file orbitals.h.

◆ getEmbeddedMOs()

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

inline

Return molecular orbitals obtained from an embedding calculation.

Definition at line 61 of file orbitals.h.

◆ getExcitedStateEnergy()

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

Return the excitation energy of the requested state in Hartree.

Definition at line 685 of file orbitals.cc.

◆ GetFlagUseHqpOffdiag()

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

inline

Return whether off-diagonal quasiparticle Hamiltonian elements should be used.

Definition at line 659 of file orbitals.h.

◆ getForces()

const Eigen::MatrixXd & votca::xtp::Orbitals::getForces ( ) const

inline

Return the stored nuclear forces (Natoms x 3, Hartree/Bohr).

Definition at line 304 of file orbitals.h.

◆ getGWAmax()

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

inline

Return the upper GW orbital index.

Definition at line 378 of file orbitals.h.

◆ getGWAmin()

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

inline

Return the lower GW orbital index.

Definition at line 375 of file orbitals.h.

◆ getHomo()

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

inline

Return the default HOMO index used by spin-agnostic callers.

Definition at line 107 of file orbitals.h.

◆ getHomoAlpha()

Index votca::xtp::Orbitals::getHomoAlpha ( ) const

inline

Return the alpha-spin HOMO index.

Definition at line 83 of file orbitals.h.

◆ getHomoBeta()

Index votca::xtp::Orbitals::getHomoBeta ( ) const

inline

Return the beta-spin HOMO index.

Definition at line 101 of file orbitals.h.

◆ getInactiveDensity()

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

inline

Return the inactive-region density matrix used in embedding workflows.

Definition at line 690 of file orbitals.h.

◆ getLMOs()

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

inline

Return localized molecular orbitals, if available.

Definition at line 671 of file orbitals.h.

◆ getLMOs_energies()

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

inline

Return the energies associated with localized molecular orbitals.

Definition at line 676 of file orbitals.h.

◆ getLumo()

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

inline

Return the default LUMO index used by spin-agnostic callers.

Definition at line 105 of file orbitals.h.

◆ getLumoAlpha()

Index votca::xtp::Orbitals::getLumoAlpha ( ) const

inline

Return the alpha-spin LUMO index inferred from the stored electron counts.

Definition at line 75 of file orbitals.h.

◆ getLumoBeta()

Index votca::xtp::Orbitals::getLumoBeta ( ) const

inline

Return the beta-spin LUMO index, including legacy restricted closed-shell fallback logic.

Definition at line 87 of file orbitals.h.

◆ getNumberOfAlphaElectrons()

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

inline

Return the stored number of alpha electrons.

Definition at line 159 of file orbitals.h.

◆ getNumberOfBetaElectrons()

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

inline

Return the stored number of beta electrons.

Definition at line 161 of file orbitals.h.

◆ getNumOfActiveElectrons()

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

inline

Return the number of electrons assigned to the active region.

Definition at line 683 of file orbitals.h.

◆ getQMpackage()

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

inline

Return the stored QM package name.

Definition at line 178 of file orbitals.h.

◆ getQSGWRotation()

const Eigen::MatrixXd & votca::xtp::Orbitals::getQSGWRotation ( ) const

inline

Return read-only access to the QSGW rotation matrix U (DFT MOs -> QP wavefunctions).

Definition at line 477 of file orbitals.h.

◆ getRPAmax()

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

inline

Return the upper RPA orbital index.

Definition at line 395 of file orbitals.h.

◆ getRPAmin()

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

inline

Return the lower RPA orbital index.

Definition at line 392 of file orbitals.h.

◆ getScaHFX()

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

inline

Return the fraction of exact exchange associated with the functional.

Definition at line 433 of file orbitals.h.

◆ getSpin()

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

inline

Return the stored spin multiplicity.

Definition at line 252 of file orbitals.h.

◆ getTDAApprox()

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

inline

Return whether the Tamm-Dancoff approximation is enabled.

Definition at line 402 of file orbitals.h.

◆ getTotalStateEnergy()

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

Return the absolute total energy of the requested state in Hartree.

Definition at line 676 of file orbitals.cc.

◆ getTruncMOsFullBasis()

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

inline

Return truncated active-region orbitals represented in the full AO basis.

Definition at line 69 of file orbitals.h.

◆ getXCFunctionalName()

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

inline

Return the exchange-correlation functional label.

Definition at line 280 of file orbitals.h.

◆ getXCGrid()

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

inline

Return the numerical XC grid quality label.

Definition at line 285 of file orbitals.h.

◆ hasAuxbasisName()

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

inline

Report whether an auxiliary basis-set name has been stored.

Definition at line 356 of file orbitals.h.

◆ hasBasisSetSize()

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

inline

Report whether a DFT AO basis has already been attached.

Definition at line 53 of file orbitals.h.

◆ hasBetaMOs()

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

inline

Report whether beta-spin molecular orbitals are available.

Definition at line 187 of file orbitals.h.

◆ hasBSEindices()

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

inline

Report whether the BSE valence/conduction window has been defined.

Definition at line 405 of file orbitals.h.

◆ hasBSESinglets()

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

inline

Report whether singlet BSE eigenpairs are available.

Definition at line 496 of file orbitals.h.

◆ hasBSESinglets_dynamic()

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

inline

Report whether dynamically screened singlet BSE energies are available.

Definition at line 508 of file orbitals.h.

◆ hasBSETriplets()

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

inline

Report whether triplet BSE eigenpairs are available.

Definition at line 483 of file orbitals.h.

◆ hasBSETriplets_dynamic()

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

inline

Report whether dynamically screened triplet BSE energies are available.

Definition at line 523 of file orbitals.h.

◆ hasBSEUKS()

bool votca::xtp::Orbitals::hasBSEUKS ( ) const

inline

EXTENSIONS SPIN BSE

Definition at line 757 of file orbitals.h.

◆ hasBSEUKS_dynamic()

bool votca::xtp::Orbitals::hasBSEUKS_dynamic ( ) const

inline

Definition at line 763 of file orbitals.h.

◆ hasDFTbasisName()

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

inline

Report whether a DFT basis-set name has been stored.

Definition at line 313 of file orbitals.h.

◆ hasECPName()

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

inline

Report whether an effective core potential label has been stored.

Definition at line 164 of file orbitals.h.

◆ hasForces()

bool votca::xtp::Orbitals::hasForces ( ) const

inline

Report whether nuclear forces have been stored.

Definition at line 301 of file orbitals.h.

◆ hasGWAindices()

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

inline

Report whether the GW quasiparticle window has been defined.

Definition at line 366 of file orbitals.h.

◆ hasMOs()

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

inline

Report whether alpha/restricted molecular orbitals are available.

Definition at line 185 of file orbitals.h.

◆ hasNumberOfAlphaElectrons()

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

inline

Report whether the alpha-electron count has been set explicitly.

Definition at line 150 of file orbitals.h.

◆ hasNumberOfBetaElectrons()

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

inline

Report whether the beta-electron count has been set explicitly.

Definition at line 154 of file orbitals.h.

◆ hasNumberOfLevels()

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

inline

Report whether the number of occupied spatial orbitals has been set.

Definition at line 111 of file orbitals.h.

◆ hasNumberOfLevelsBeta()

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

inline

Report whether the beta-spin occupied-orbital count has been set explicitly.

Definition at line 116 of file orbitals.h.

◆ hasQMAtoms()

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

inline

Report whether a molecular geometry has been stored.

Definition at line 259 of file orbitals.h.

◆ hasQMEnergy()

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

inline

Report whether a total electronic energy has been stored.

Definition at line 289 of file orbitals.h.

◆ hasQMpackage()

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

inline

Report whether the originating QM package name has been stored.

Definition at line 175 of file orbitals.h.

◆ hasQPdiag()

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

inline

Report whether diagonalized quasiparticle energies and orbitals are available.

Definition at line 464 of file orbitals.h.

◆ hasQPdiagAlpha()

bool votca::xtp::Orbitals::hasQPdiagAlpha ( ) const

inline

Definition at line 745 of file orbitals.h.

◆ hasQPdiagBeta()

bool votca::xtp::Orbitals::hasQPdiagBeta ( ) const

inline

Definition at line 748 of file orbitals.h.

◆ hasQPpert()

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

inline

Report whether perturbative quasiparticle energies are available.

Definition at line 450 of file orbitals.h.

◆ hasQPpertAlpha()

bool votca::xtp::Orbitals::hasQPpertAlpha ( ) const

inline

Definition at line 734 of file orbitals.h.

◆ hasQPpertBeta()

bool votca::xtp::Orbitals::hasQPpertBeta ( ) const

inline

Definition at line 735 of file orbitals.h.

◆ hasQSGWRotation()

bool votca::xtp::Orbitals::hasQSGWRotation ( ) const

inline

Return whether a QSGW rotation matrix is available.

Definition at line 473 of file orbitals.h.

◆ hasRPAindices()

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

inline

Report whether the RPA window has been defined.

Definition at line 383 of file orbitals.h.

◆ hasRPAInputEnergies()

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

inline

Report whether RPA input energies are available.

Definition at line 440 of file orbitals.h.

◆ hasRPAInputEnergiesAlpha()

bool votca::xtp::Orbitals::hasRPAInputEnergiesAlpha ( ) const

inline

Definition at line 719 of file orbitals.h.

◆ hasRPAInputEnergiesBeta()

bool votca::xtp::Orbitals::hasRPAInputEnergiesBeta ( ) const

inline

Definition at line 722 of file orbitals.h.

◆ hasTransitionDipoles()

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

inline

Report whether transition dipole moments have been computed.

Definition at line 540 of file orbitals.h.

◆ hasUnrestrictedOrbitals()

bool votca::xtp::Orbitals::hasUnrestrictedOrbitals ( ) const

inline

Report whether separate beta-spin orbitals are present.

Definition at line 700 of file orbitals.h.

◆ isOpenShell()

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

inline

Report whether the stored state corresponds to an open-shell system.

Definition at line 256 of file orbitals.h.

◆ isQSGW()

bool votca::xtp::Orbitals::isQSGW ( ) const

inline

Returns true if QP data was obtained via QSGW (not perturbative GW). When true, BSE must be built in the QP basis using rotated MO coefficients C_qp = C_dft * U where U = QPdiag().eigenvectors().

Definition at line 667 of file orbitals.h.

◆ isRestrictedOpenShell()

bool votca::xtp::Orbitals::isRestrictedOpenShell ( ) const

inline

Report whether the orbitals represent a restricted open-shell reference.

Definition at line 703 of file orbitals.h.

◆ isUnrestrictedOpenShell()

bool votca::xtp::Orbitals::isUnrestrictedOpenShell ( ) const

inline

Report whether the orbitals represent an unrestricted open-shell reference.

Definition at line 709 of file orbitals.h.

◆ MOs() [1/2]

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

inline

Return writable access to alpha/restricted molecular orbitals.

Definition at line 194 of file orbitals.h.

◆ MOs() [2/2]

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

inline

Return read-only access to alpha/restricted molecular orbitals.

Definition at line 192 of file orbitals.h.

◆ MOs_beta() [1/2]

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

inline

Return writable access to beta-spin molecular orbitals.

Definition at line 204 of file orbitals.h.

◆ MOs_beta() [2/2]

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

inline

Return read-only access to beta-spin molecular orbitals.

Definition at line 202 of file orbitals.h.

◆ NumberofStates()

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

inline

Return the number of states available for the requested state family.

Definition at line 213 of file orbitals.h.

◆ Occupations() [1/2]

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

inline

Return writable access to the fractional occupation matrix.

Definition at line 199 of file orbitals.h.

◆ Occupations() [2/2]

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

inline

Return the stored fractional occupation matrix.

Definition at line 197 of file orbitals.h.

◆ orbitals_version()

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

inlinestaticconstexprprivate

Definition at line 894 of file orbitals.h.

◆ OrderMOsbyEnergy()

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

Resort molecular orbitals and associated quantities by increasing orbital energy.

Definition at line 887 of file orbitals.cc.

◆ OrderMOsbyEnergyAlpha()

void votca::xtp::Orbitals::OrderMOsbyEnergyAlpha ( )

Same as OrderMOsbyEnergy, but operating on the ALPHA channel of an unrestricted (UKS) system specifically – OrderMOsbyEnergy/ SortEnergies only ever touch mos_ (the single restricted object) and SortEnergies actively throws for hasUnrestrictedOrbitals()==true, so neither can be reused here. Needed for PrepareDimerGuessMixedSpin, which builds a genuinely unrestricted dimer guess from two monomers of independently arbitrary charge/spin.

Definition at line 921 of file orbitals.cc.

◆ OrderMOsbyEnergyBeta()

void votca::xtp::Orbitals::OrderMOsbyEnergyBeta ( )

Same as OrderMOsbyEnergyAlpha, but for the BETA channel (mos_beta_).

Definition at line 933 of file orbitals.cc.

◆ Oscillatorstrengths() [1/2]

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

Compute oscillator strengths from the stored excitation energies and transition dipoles for the default restricted singlet BSE case.

Definition at line 643 of file orbitals.cc.

◆ Oscillatorstrengths() [2/2]

Eigen::VectorXd votca::xtp::Orbitals::Oscillatorstrengths ( const QMStateType & type ) const

Compute oscillator strengths for a specific excitation family.

Definition at line 647 of file orbitals.cc.

◆ PrepareDimerGuess()

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

Guess for a dimer based on monomer orbitals.

Build a dimer starting guess by combining orbital information from two fragments.

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

Definition at line 952 of file orbitals.cc.

◆ PrepareDimerGuessMixedSpin()

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

Guess for a dimer of two monomers with independently ARBITRARY charge and spin, built by combining each monomer's own, already- converged electronic structure directly.

Same purpose as PrepareDimerGuess, but for two monomers of independently ARBITRARY charge and spin (restricted or unrestricted, not just closed-shell singlets) – e.g. a neutral singlet donor paired with a charged doublet acceptor, exactly the case PrepareDimerGuess itself explicitly refuses (it throws for any input with spin != 1 or hasUnrestrictedOrbitals()==true).

Deliberately a separate, new function rather than a generalization of PrepareDimerGuess itself – that function is already used by the existing, production iqm.cc calculator, and touching it risks that code path for no benefit it needs (iqm's own use case genuinely is always two neutral singlet monomers).

Builds a genuinely unrestricted dimer: the alpha and beta MO coefficient blocks are constructed SEPARATELY (block-diagonal from each monomer's own alpha and beta blocks respectively – a restricted monomer contributes the SAME block to both, since its alpha and beta MOs are identical by construction), giving the dimer real, unequal alpha/beta occupied counts whenever the two monomers' own electron counts don't happen to match. This is the whole point: each monomer's own, already-converged electronic structure (including which one is charged/open-shell) is embedded directly into the dimer's starting guess, rather than relying on a generic guess (SAD, independent-electron, Huckel) to somehow discover that asymmetry on its own.

Unlike PrepareDimerGuess (restricted, closed-shell singlets only), this builds the dimer's alpha and beta MO coefficient blocks SEPARATELY: | Aalpha 0 | and | Abeta 0 | | 0 Balpha| | 0 Bbeta| A restricted monomer contributes the SAME block to both alpha and beta (its own alpha/beta MOs being identical by construction); an unrestricted monomer contributes its own, genuinely different alpha and beta blocks. The dimer itself is always treated as unrestricted, since that is the only representation general enough to hold two monomers whose electron counts need not match.

Definition at line 1032 of file orbitals.cc.

◆ QMAtoms() [1/2]

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

inline

Return writable access to the molecular geometry.

Definition at line 265 of file orbitals.h.

◆ QMAtoms() [2/2]

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

inline

Return read-only access to the molecular geometry.

Definition at line 262 of file orbitals.h.

◆ QPdiag() [1/2]

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

inline

Return writable access to the diagonalized quasiparticle representation.

Definition at line 470 of file orbitals.h.

◆ QPdiag() [2/2]

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

inline

Return read-only access to the diagonalized quasiparticle representation.

Definition at line 468 of file orbitals.h.

◆ QPdiagAlpha() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::QPdiagAlpha ( )

inline

Definition at line 751 of file orbitals.h.

◆ QPdiagAlpha() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::QPdiagAlpha ( ) const

inline

Definition at line 749 of file orbitals.h.

◆ QPdiagBeta() [1/2]

tools::EigenSystem & votca::xtp::Orbitals::QPdiagBeta ( )

inline

Definition at line 752 of file orbitals.h.

◆ QPdiagBeta() [2/2]

const tools::EigenSystem & votca::xtp::Orbitals::QPdiagBeta ( ) const

inline

Definition at line 750 of file orbitals.h.

◆ QPpertEnergies() [1/2]

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

inline

Return writable access to perturbative quasiparticle energies.

Definition at line 458 of file orbitals.h.

◆ QPpertEnergies() [2/2]

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

inline

Return read-only access to perturbative quasiparticle energies.

Definition at line 455 of file orbitals.h.

◆ QPpertEnergiesAlpha() [1/2]

Eigen::MatrixXd & votca::xtp::Orbitals::QPpertEnergiesAlpha ( )

inline

Definition at line 742 of file orbitals.h.

◆ QPpertEnergiesAlpha() [2/2]

const Eigen::MatrixXd & votca::xtp::Orbitals::QPpertEnergiesAlpha ( ) const

inline

Definition at line 736 of file orbitals.h.

◆ QPpertEnergiesBeta() [1/2]

Eigen::MatrixXd & votca::xtp::Orbitals::QPpertEnergiesBeta ( )

inline

Definition at line 743 of file orbitals.h.

◆ QPpertEnergiesBeta() [2/2]

const Eigen::MatrixXd & votca::xtp::Orbitals::QPpertEnergiesBeta ( ) const

inline

Definition at line 739 of file orbitals.h.

◆ ReadBasisSetsFromCpt()

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

Deserialize attached AO basis sets from an already-open checkpoint reader.

Definition at line 1214 of file orbitals.cc.

◆ ReadFromCpt() [1/3]

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

private

Definition at line 1208 of file orbitals.cc.

◆ ReadFromCpt() [2/3]

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

Deserialize the orbital container from an already-open checkpoint reader.

Definition at line 1221 of file orbitals.cc.

◆ ReadFromCpt() [3/3]

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

Read the orbital container from a checkpoint file on disk.

Definition at line 1201 of file orbitals.cc.

◆ RPAInputEnergies() [1/2]

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

inline

Return writable access to the RPA input energies.

Definition at line 446 of file orbitals.h.

◆ RPAInputEnergies() [2/2]

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

inline

Return read-only access to the RPA input energies.

Definition at line 443 of file orbitals.h.

◆ RPAInputEnergiesAlpha() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::RPAInputEnergiesAlpha ( )

inline

Definition at line 731 of file orbitals.h.

◆ RPAInputEnergiesAlpha() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::RPAInputEnergiesAlpha ( ) const

inline

Definition at line 725 of file orbitals.h.

◆ RPAInputEnergiesBeta() [1/2]

Eigen::VectorXd & votca::xtp::Orbitals::RPAInputEnergiesBeta ( )

inline

Definition at line 732 of file orbitals.h.

◆ RPAInputEnergiesBeta() [2/2]

const Eigen::VectorXd & votca::xtp::Orbitals::RPAInputEnergiesBeta ( ) const

inline

Definition at line 728 of file orbitals.h.

◆ setBSEindices()

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

inline

Define the BSE excitation window from a valence lower bound and conduction upper bound.

Definition at line 409 of file orbitals.h.

◆ setCalculationType()

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

inline

Store the calculation-type tag used by downstream workflows.

Definition at line 240 of file orbitals.h.

◆ setChargeAndSpin()

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

inline

Store the total charge and spin multiplicity associated with the orbital set.

Definition at line 246 of file orbitals.h.

◆ setECPName()

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

inline

Store the effective core potential label.

Definition at line 170 of file orbitals.h.

◆ setEmbeddedMOs()

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

inline

Store molecular orbitals obtained from an embedding calculation.

Definition at line 58 of file orbitals.h.

◆ SetFlagUseHqpOffdiag()

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

inline

Set whether off-diagonal quasiparticle Hamiltonian elements should be used.

Definition at line 662 of file orbitals.h.

◆ setForces()

void votca::xtp::Orbitals::setForces ( const Eigen::MatrixXd & forces )

inline

Store nuclear forces (Natoms x 3, Hartree/Bohr). Caller is responsible for the sign convention (dE/dR vs -dE/dR); this class stores whatever is passed in without reinterpreting it.

Definition at line 309 of file orbitals.h.

◆ setGWindices()

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

inline

Store the orbital window used in GW calculations.

Definition at line 369 of file orbitals.h.

◆ setInactiveDensity()

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

inline

Store the inactive-region density matrix used in embedding workflows.

Definition at line 692 of file orbitals.h.

◆ setLMOs()

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

inline

Store localized molecular orbitals.

Definition at line 673 of file orbitals.h.

◆ setLMOs_energies()

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

inline

Store the energies associated with localized molecular orbitals.

Definition at line 678 of file orbitals.h.

◆ setNumberOfAlphaElectrons()

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

inline

Store the total number of alpha electrons.

Definition at line 139 of file orbitals.h.

◆ setNumberOfBetaElectrons()

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

inline

Store the total number of beta electrons.

Definition at line 144 of file orbitals.h.

◆ setNumberOfOccupiedLevels()

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

inline

Store the number of occupied spatial orbitals and update closed-shell electron counts when applicable.

Definition at line 122 of file orbitals.h.

◆ setNumberOfOccupiedLevelsBeta()

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

inline

Store the number of occupied beta-spin orbitals.

Definition at line 134 of file orbitals.h.

◆ setNumofActiveElectrons()

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

inline

Store the number of electrons assigned to the active region.

Definition at line 685 of file orbitals.h.

◆ setQMEnergy()

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

inline

Store the total DFT energy.

Definition at line 295 of file orbitals.h.

◆ setQMpackage()

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

inline

Store the name of the QM package that produced these orbitals.

Definition at line 181 of file orbitals.h.

◆ setQSGW()

void votca::xtp::Orbitals::setQSGW ( bool flag )

inline

Definition at line 668 of file orbitals.h.

◆ setQSGWRotation()

void votca::xtp::Orbitals::setQSGWRotation ( const Eigen::MatrixXd & U )

inline

Store the QSGW rotation matrix U produced by GW::CalculateQSGW.

Definition at line 480 of file orbitals.h.

◆ setRPAindices()

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

inline

Store the orbital window used in RPA calculations.

Definition at line 386 of file orbitals.h.

◆ setScaHFX()

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

inline

Store the fraction of exact exchange associated with the functional.

Definition at line 436 of file orbitals.h.

◆ setTDAApprox()

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

inline

Enable or disable the Tamm-Dancoff approximation flag.

Definition at line 400 of file orbitals.h.

◆ setTruncMOsFullBasis()

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

inline

Store truncated active-region orbitals expanded back to the full AO basis.

Definition at line 64 of file orbitals.h.

◆ SetupAuxBasis()

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

Build and attach the auxiliary AO basis from the stored molecular geometry.

Definition at line 108 of file orbitals.cc.

◆ SetupDftBasis()

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

Build and attach the DFT AO basis from the stored molecular geometry.

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 99 of file orbitals.cc.

◆ setXCFunctionalName()

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

inline

Store the exchange-correlation functional label associated with the orbitals.

Definition at line 276 of file orbitals.h.

◆ setXCGrid()

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

inline

Store the numerical XC grid quality label.

Definition at line 283 of file orbitals.h.

◆ SortEnergies()

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

private

Definition at line 81 of file orbitals.cc.

◆ SortEnergiesAlpha()

std::vector< Index > votca::xtp::Orbitals::SortEnergiesAlpha ( )

private

Definition at line 899 of file orbitals.cc.

◆ SortEnergiesBeta()

std::vector< Index > votca::xtp::Orbitals::SortEnergiesBeta ( )

private

Definition at line 911 of file orbitals.cc.

◆ TransitionDensityMatrix()

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

private

Definition at line 316 of file orbitals.cc.

◆ TransitionDipoles()

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

inline

Return the stored transition dipole moments.

Definition at line 545 of file orbitals.h.

◆ updateAtomPostion()

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

inline

Update one atomic position and keep attached AO basis shells synchronized.

Definition at line 268 of file orbitals.h.

◆ WriteBasisSetsToCpt()

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

Serialize the attached AO basis sets into an already-open checkpoint writer.

Definition at line 1118 of file orbitals.cc.

◆ WriteToCpt() [1/3]

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

private

Definition at line 1112 of file orbitals.cc.

◆ WriteToCpt() [2/3]

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

Serialize the orbital container into an already-open checkpoint writer.

Definition at line 1125 of file orbitals.cc.

◆ WriteToCpt() [3/3]

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

Write the orbital container to a checkpoint file on disk.

Definition at line 1105 of file orbitals.cc.

Member Data Documentation

◆ active_electrons_

Index votca::xtp::Orbitals::active_electrons_ = 0

private

Definition at line 815 of file orbitals.h.

◆ atoms_

QMMolecule votca::xtp::Orbitals::atoms_

private

Definition at line 819 of file orbitals.h.

◆ auxbasis_

AOBasis votca::xtp::Orbitals::auxbasis_

private

Definition at line 822 of file orbitals.h.

◆ bse_cmax_

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

private

Definition at line 844 of file orbitals.h.

◆ bse_cmin_

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

private

Definition at line 843 of file orbitals.h.

◆ bse_ctotal_

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

private

Definition at line 847 of file orbitals.h.

◆ BSE_singlet_

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

private

Definition at line 864 of file orbitals.h.

◆ BSE_singlet_energies_dynamic_

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

private

Definition at line 869 of file orbitals.h.

◆ bse_size_

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

private

Definition at line 845 of file orbitals.h.

◆ BSE_triplet_

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

private

Definition at line 866 of file orbitals.h.

◆ BSE_triplet_energies_dynamic_

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

private

Definition at line 870 of file orbitals.h.

◆ BSE_uks_

tools::EigenSystem votca::xtp::Orbitals::BSE_uks_

private

Definition at line 885 of file orbitals.h.

◆ BSE_uks_energies_dynamic_

Eigen::VectorXd votca::xtp::Orbitals::BSE_uks_energies_dynamic_

private

Definition at line 886 of file orbitals.h.

◆ bse_vmax_

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

private

Definition at line 842 of file orbitals.h.

◆ bse_vmin_

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

private

Definition at line 841 of file orbitals.h.

◆ bse_vtotal_

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

private

Definition at line 846 of file orbitals.h.

◆ CalcType_

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

private

Definition at line 805 of file orbitals.h.

◆ dftbasis_

AOBasis votca::xtp::Orbitals::dftbasis_

private

Definition at line 821 of file orbitals.h.

◆ ECP_

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

private

Definition at line 802 of file orbitals.h.

◆ expandedMOs_

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

private

Definition at line 817 of file orbitals.h.

◆ forces_

Eigen::MatrixXd votca::xtp::Orbitals::forces_

private

Definition at line 830 of file orbitals.h.

◆ functionalname_

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

private

Definition at line 851 of file orbitals.h.

◆ grid_quality_

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

private

Definition at line 852 of file orbitals.h.

◆ inactivedensity_

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

private

Definition at line 816 of file orbitals.h.

◆ is_qsgw_

bool votca::xtp::Orbitals::is_qsgw_ = false

private

Definition at line 873 of file orbitals.h.

◆ lmos_

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

private

Definition at line 813 of file orbitals.h.

◆ lmos_energies_

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

private

Definition at line 814 of file orbitals.h.

◆ mos_

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

private

Definition at line 807 of file orbitals.h.

◆ mos_beta_

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

private

Definition at line 808 of file orbitals.h.

◆ mos_embedding_

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

private

Definition at line 811 of file orbitals.h.

◆ number_alpha_electrons_

Index votca::xtp::Orbitals::number_alpha_electrons_ = 0

private

Definition at line 800 of file orbitals.h.

◆ number_beta_electrons_

Index votca::xtp::Orbitals::number_beta_electrons_ = 0

private

Definition at line 801 of file orbitals.h.

◆ occupations_

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

private

Definition at line 809 of file orbitals.h.

◆ occupied_levels_

Index votca::xtp::Orbitals::occupied_levels_ = 0

private

Definition at line 798 of file orbitals.h.

◆ occupied_levels_beta_

Index votca::xtp::Orbitals::occupied_levels_beta_ = 0

private

Definition at line 799 of file orbitals.h.

◆ qm_energy_

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

private

Definition at line 824 of file orbitals.h.

◆ qm_package_

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

private

Definition at line 853 of file orbitals.h.

◆ QPdiag_

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

private

Definition at line 860 of file orbitals.h.

◆ QPdiag_alpha_

tools::EigenSystem votca::xtp::Orbitals::QPdiag_alpha_

private

Definition at line 882 of file orbitals.h.

◆ QPdiag_beta_

tools::EigenSystem votca::xtp::Orbitals::QPdiag_beta_

private

Definition at line 883 of file orbitals.h.

◆ qpmax_

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

private

Definition at line 840 of file orbitals.h.

◆ qpmin_

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

private

Definition at line 839 of file orbitals.h.

◆ QPpert_energies_

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

private

Definition at line 857 of file orbitals.h.

◆ QPpert_energies_alpha_

Eigen::MatrixXd votca::xtp::Orbitals::QPpert_energies_alpha_

private

Definition at line 879 of file orbitals.h.

◆ QPpert_energies_beta_

Eigen::MatrixXd votca::xtp::Orbitals::QPpert_energies_beta_

private

Definition at line 880 of file orbitals.h.

◆ qsgw_rotation_

Eigen::MatrixXd votca::xtp::Orbitals::qsgw_rotation_

private

Accumulated QSGW rotation U (DFT MOs -> QP wavefunctions)

Definition at line 861 of file orbitals.h.

◆ rpa_inputenergies_

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

private

Definition at line 855 of file orbitals.h.

◆ rpa_inputenergies_alpha_

Eigen::VectorXd votca::xtp::Orbitals::rpa_inputenergies_alpha_

private

Definition at line 876 of file orbitals.h.

◆ rpa_inputenergies_beta_

Eigen::VectorXd votca::xtp::Orbitals::rpa_inputenergies_beta_

private

Definition at line 877 of file orbitals.h.

◆ rpamax_

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

private

Definition at line 837 of file orbitals.h.

◆ rpamin_

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

private

Definition at line 836 of file orbitals.h.

◆ ScaHFX_

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

private

Definition at line 849 of file orbitals.h.

◆ total_charge_

Index votca::xtp::Orbitals::total_charge_ = 0

private

Definition at line 832 of file orbitals.h.

◆ total_spin_

Index votca::xtp::Orbitals::total_spin_ = 1

private

Definition at line 833 of file orbitals.h.

◆ transition_dipoles_

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

private

Definition at line 865 of file orbitals.h.

◆ use_Hqp_offdiag_

bool votca::xtp::Orbitals::use_Hqp_offdiag_ = false

private

Definition at line 872 of file orbitals.h.

◆ useTDA_

bool votca::xtp::Orbitals::useTDA_

private

Definition at line 803 of file orbitals.h.

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

xtp/include/votca/xtp/orbitals.h
xtp/src/libxtp/orbitals.cc

Public Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Orbitals()

Member Function Documentation

◆ BSESinglets() [1/2]

◆ BSESinglets() [2/2]

◆ BSESinglets_dynamic() [1/2]

◆ BSESinglets_dynamic() [2/2]

◆ BSETriplets() [1/2]

◆ BSETriplets() [2/2]

◆ BSETriplets_dynamic() [1/2]

◆ BSETriplets_dynamic() [2/2]

◆ BSEUKS() [1/2]

◆ BSEUKS() [2/2]

◆ BSEUKS_dynamic() [1/2]

◆ BSEUKS_dynamic() [2/2]

◆ CalcAuxMat_cc()

◆ CalcAuxMat_vv()

◆ CalcCoupledTransition_Dipoles() [1/2]

◆ CalcCoupledTransition_Dipoles() [2/2]

◆ CalcElDipole()

◆ CalcFreeTransition_Dipoles()

◆ CalculateQParticleAORepresentation()

◆ CheckDegeneracy()

◆ DensityMatrixExcitedState()

◆ DensityMatrixExcitedState_AR()

◆ DensityMatrixExcitedState_R()

◆ DensityMatrixFull()

◆ DensityMatrixGroundState()

◆ DensityMatrixGroundStateSpinResolved()

◆ DensityMatrixKSstate()

◆ DensityMatrixQuasiParticle()

◆ DensityMatrixWithoutGS()

◆ getAuxBasis()

◆ getAuxbasisName()

◆ getBasisSetSize()

◆ getBSEcmax()

◆ getBSEcmin()

◆ getBSEvmax()

◆ getBSEvmin()

◆ getCalculationType()

◆ getCharge()

◆ getDftBasis()

◆ getDFTbasisName()

◆ getDFTTotalEnergy()

◆ getECPName()

◆ getEmbeddedMOs()

◆ getExcitedStateEnergy()

◆ GetFlagUseHqpOffdiag()

◆ getForces()

◆ getGWAmax()

◆ getGWAmin()

◆ getHomo()

◆ getHomoAlpha()

◆ getHomoBeta()

◆ getInactiveDensity()

◆ getLMOs()

◆ getLMOs_energies()

◆ getLumo()

◆ getLumoAlpha()

◆ getLumoBeta()

◆ getNumberOfAlphaElectrons()

◆ getNumberOfBetaElectrons()

◆ getNumOfActiveElectrons()

◆ getQMpackage()

◆ getQSGWRotation()

◆ getRPAmax()

◆ getRPAmin()

◆ getScaHFX()

◆ getSpin()

◆ getTDAApprox()

◆ getTotalStateEnergy()

◆ getTruncMOsFullBasis()

◆ getXCFunctionalName()

◆ getXCGrid()

◆ hasAuxbasisName()