Charge transport classes. More...

Namespaces
namespace	accelerate
	LAPACK routines of Apple Accelerate, called directly.
namespace	Cart
namespace	checkpoint_utils
namespace	citations
	References for the methods used in a run.
namespace	OPENMP
namespace	exact_pole_sums
namespace	qp_solver
namespace	trah
	Trust-region augmented-Hessian (TRAH) step for orbital rotations, after Helmich-Paris, J. Chem. Phys. 154, 164104 (2021).

Classes
class	ERIs
	Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals. More...
class	GaussianQuadratureBase
class	ImaginaryAxisIntegration
class	IncrementalFockBuilder
class	IndexParser
class	ActiveDensityMatrix
class	ADIIS
class	ADIIS_costfunction
class	AmplitudeIntegration
class	Anderson
	Anderson mixing as convergence acceleration in SCF/fixed point problems. More...
class	AOBasis
	Container to hold Basisfunctions for all atoms. More...
class	AOGaussianSites
	Coupling of the QM region with Gaussian charges and dipoles (the induced charges and dipoles of charge-response sites). More...
class	AOMatrix
class	AOKinetic
class	AOOverlap
class	AOCoulomb
class	AODipole
class	AOPotential
class	AOECP
class	AOMultipole
class	AOPlanewave
class	AOGaussianPrimitive
class	AOShell
class	AOTransform
class	Atom
class	AtomContainer
class	GaussianPrimitive
class	Shell
class	Element
class	BasisSet
class	BFGSTRM
class	BSE_OPERATOR
class	QMFragment
class	BSE
class	FullBSEDavidson
	Lowest roots of the full (non-TDA) BSE. More...
struct	BSEOperator_Options
struct	BSEWindow
struct	BSEOperatorUKS_Options
class	BSE_OPERATOR_UKS
struct	BSE_Population
class	BSE_UKS
class	BSECoupling
	Evaluates electronic coupling elements. More...
class	HamiltonianOperator
class	BulkSimulation
	Kinetic Monte Carlo of a fixed number of carriers with site exclusion in a periodic box (bulk transport, calculator kmcmultiple). More...
class	Calculatorfactory
class	ChargeResponse
	Charge-response matrix Pi of one molecule type. More...
class	ChargeResponseFit
	Parametrization of a charge-response molecule (see ChargeResponse) from the static density response of a DFT ground state. More...
class	ChargeResponseSolver
	Induced charges and dipoles of a polar region with charge-response segments (Thole segments may be mixed in). More...
class	CheckpointFile
class	CheckpointReader
class	CptTable
class	CheckpointWriter
class	ClassicalSegment
class	ConvergenceAcc
class	CouplingBase
	Base Class to derive DFT and BSE coupling from. More...
class	CubeFile_Writer
class	DavidsonSolver
	Use Davidson algorithm to solve AV=EV. More...
struct	Gyrationtensor
class	DensityIntegration
class	DFTcoupling
	Evaluates electronic coupling elements. More...
struct	DFTSetupCache
	Parts of the DFT setup that stay the same between runs on the same molecule with the same basis sets, such as the outer iterations of QM/MM: the RI three-centre integrals and the AO matrix of an external Ewald potential. Owned by the caller (XTPDFT), lent to one DFTEngine per run. Entries are reused only if their key matches; otherwise they are rebuilt. More...
class	DFTEngine
	Electronic ground-state via Density-Functional Theory. More...
class	DFTGradient
class	DFTTimings
	Wall-clock accounting for the parts of a DFT run. More...
class	DIIS
class	DipoleDipoleInteraction
class	ECPAOBasis
	Container to hold ECPs for all atoms. More...
class	ECPGaussianPrimitive
class	ECPShell
class	ECPElement
class	ECPBasisSet
class	eeInteractor
	Mediates interaction between polar and static sites. More...
class	Mat_p_Energy
class	AxA
class	Energy_terms
struct	ScreeningEnvironment
	The polarizable environment a GW-BSE calculation is screened by: what a QM/MM job hands to GWBSE (GWBSE::setScreeningEnvironment). More...
struct	ScreeningCheck
	Outcome of EnvironmentScreening::Check: whether 1 + R is positive definite, and a human-readable account of what limits it. More...
class	EnvironmentScreening
class	ERDiabatization
class	Esp2multipole
class	Espfit
class	Ewald_Potential
class	EwaldBlockJacobiPreconditioner
	Block-Jacobi preconditioner for the PCG solve of EwaldPeriodicDipoleOperator. More...
struct	EwaldParameters
	The Ewald convergence parameters a background was converged with. More...
class	EwaldPeriodicDipoleOperator
class	EwaldRealSpaceInteractor
class	EwaldRealSpaceSum
class	EwaldReciprocalSpaceSum
class	EwaldRegion
	The periodic Ewald background, as a Region. More...
class	EwaldRegistry
class	EwaldShapeCorrection
struct	PcgIndefinitenessResult
class	EwaldSitePolarizabilityBlocks
struct	JorResult
struct	ExactPoles
	Pole sums of the exact (RPA spectral) correlation self-energy. More...
class	ExtendedHuckelParameters
class	FCDDiabatization
class	FilterFactory
class	FragmentSaturator
	Saturates the external bonds of a mapped QMMolecule (bonds that exist at the MD level but cross the segment boundary) with H atoms. More...
struct	GaussianKernel
	Interaction of two normalized Gaussian charge distributions exp(-r^2/s_i^2) and exp(-r^2/s_j^2): erf(r/S)/r with S = sqrt(s_i^2 + s_j^2), and its radial derivative functions. More...
class	GaussianWriter
class	GMHDiabatization
class	GraphRandomWalk
	Expected time of flight from hitting times of a continuous-time random walk on a ToFGraph, without sampling (graph random walk, Chen, van der Hoorn, Baumeier, arXiv:2405.15836). More...
class	Grid
class	GridContainers
struct	GridboxRange
class	GridBox
class	GW
class	GW_UKS
class	GWBSE
	Electronic excitations from GW-BSE. More...
class	GWBSEEngine
	Electronic Excitations via Density-Functional Theory. More...
class	Density2Gyration
class	HirshfeldPartition
class	hist
class	Job
class	JobCalculator
class	JobCalculatorfactory
class	JobTopology
class	KMCEngine
	Kinetic Monte Carlo of carriers with site exclusion on a ToFGraph. More...
class	KMCRandom
	Random numbers for kinetic Monte Carlo: one independent stream per (seed, stream) pair. std::seed_seq and mt19937_64 are fully specified by the standard and the uniform numbers are built from the raw bits, so a stream is identical with every standard library (unlike std::uniform_real_distribution / std::normal_distribution). More...
class	TimeDependentRates
	Hop rates of the edges of a ToFGraph as functions of time. More...
class	StaticRates
	the rates stored in the ToFGraph, constant in time More...
class	WaitingTimeStrategy
	How a carrier's next hop is drawn: the waiting time and the destination. The pluggable part of the KMC engine (KMCEngine). More...
class	ExponentialWaitingTime
	Time-homogeneous KMC: waiting time Exp(escape rate), destination with probability w_e / escape rate. Only for static rates. More...
class	ThinningWaitingTime
	Thinning (Lewis-Shedler) for any rates with time-independent upper bounds B_e >= w_e(t): candidate events at the constant rate sum_e B_e, destination proposed with probability B_e / sum B, accepted with probability w_e(t)/B_e. Exact for every time dependence; the cost grows with the ratio bound / mean rate. More...
class	IntegratedRateInversion
	TEMPLATE, NOT IMPLEMENTED: waiting times for periodic rates by inverting the integrated escape rate (BEP R. Paiders, nhKMC, Algorithms 3 and 4; Prados, Brey, Sanchez-Rey 1997). More...
class	LatticeModel
	Surrogate lattice model of a hopping system, written as an ordinary XTP topology (segments with one pseudo atom each, a periodic box and a neighbour list with couplings), so that every transport method in XTP can be run and cross-checked on it. More...
class	LifetimeSimulation
	Kinetic Monte Carlo of carriers (excitons) that hop and decay with a site-dependent rate, at constant number: every decayed carrier is replaced at once by a new one on a random free injection site (calculator kmclifetime). More...
class	LogBuffer
class	Logger
	Logger is used for thread-safe output of messages. More...
class	TimeStamp
	Timestamp returns the current time as a string Example: cout << TimeStamp(). More...
class	MatrixFreeOperator
class	Md2QmEngine
class	MemoryBudget
	Memory the user grants the process (–memory, GB), for choices that trade memory for speed (caches, batch sizes). More...
class	MMRegion
class	Molden
class	NBO
class	NewtonRapson
	Newton Rapson rootfinder for 1d functions. More...
class	Optimiser_costfunction
class	Orbitals
	Container for molecular orbitals and derived one-particle data. More...
class	OrbReorder
struct	OutOfWindowShift
	How the RPA energies of levels outside the GW window are shifted. More...
class	PairCalculator
class	ParallelXJobCalc
class	PMLocalization
class	PODCoupling
class	PolarRegion
class	PolarSite
	Class to represent Atom/Site in electrostatic+polarization. More...
class	Populationanalysis
class	PPM
class	ProgObserver
class	QMAtom
	container for QM atoms More...
class	QMCalculator
class	QMMolecule
class	QMNBList
class	QMPackage
class	QMPackageFactory
class	QMPair
class	QMRegion
class	QMStateType
class	QMStateCarrierStorage
	Storage class for properties of QMStateTypes, which can be used in KMC. More...
class	QMState
	Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int. More...
class	QMThread
class	QMTool
class	QuadratureFactory
class	EulerMaclaurinGrid
class	Rate_Engine
class	Region
class	Regular_Grid
class	ResultFile
	Small machine-readable result file of a calculator: one "key value unit" line per quantity (unit "-" if dimensionless), after a "#" header. Meant for scripts, tutorials and regression tests. More...
class	RPA
class	RPA_UKS
	Unrestricted RPA helper for spin-resolved GW screening. More...
class	WeightedGram
struct	SymmetricEigenSystem
class	CholeskyFactor
class	OptionalTiming
class	ScreeningUpdate
	When evGW rebuilds the screening W. More...
class	SegId
class	Segment
class	SegmentMapper
class	Sigma_base
class	Sigma_base_UKS
class	SigmaFactory
class	SigmaFactory_UKS
class	LebedevGrid
class	StateApplication
class	StateFilter_base
	Base Class for statefilter. More...
class	StateSaver
class	StateTracker
	Tracks from a spectrum of states the state, which fullfills certain criteria. More...
class	StaticRegion
class	StaticSite
	Class to represent Atom/Site in electrostatic. More...
class	ModelRandom
	Platform independent random numbers for the stochastic models: mt19937_64 with self-written transforms (the std:: distributions differ between standard libraries). More...
class	PeriodicCells
	Periodic orthorhombic cell list for neighbour searches. More...
class	StochasticNetwork
	Stochastic network model of a molecular charge transport network (Baumeier, Stenzel, Poelking, Andrienko, Schmidt, Phys. Rev. B 86, 184202 (2012); Kordt et al., J. Chem. Theory Comput. 10, 2508 (2014)): a random weighted graph with the statistics of a microscopic (atomistic) system, in a periodic box of any size. More...
class	StochasticNetworkFit
	Fits the parameters of a StochasticNetwork to a microscopic system (a state file with site energies and couplings). More...
class	Symmetric_Matrix
class	SymmetricTiles
	A real symmetric n x n matrix stored as the tiles of its lower triangle (about half the memory of the dense matrix). More...
class	TCMatrix
class	TCMatrix_dft
	RI three-centre tensor of the DFT code, B_P,mu nu = sum_Q V^-1/2_PQ (Q\|mu nu). More...
class	TCMatrix_gwbse
struct	TCMatrix_gwbse_spin
class	ToFGraph
	Hopping graph for time-of-flight (ToF) transport. More...
class	ToFSimulation
	Many independent time-of-flight KMC runs on a ToFGraph and their statistics. More...
class	QMToolFactory
class	Topology
	Container for segments and box and atoms. More...
class	TransitionDensities
	Generalized transition densities tools for different excited states. More...
class	TrapFinder
	Identifies traps (single sites or clusters) of a charge transport network from the slow modes of the master equation, after Chen, van der Hoorn and Baumeier (spectral clustering of molecular charge transport networks). More...
class	TrustRegion
class	UKSConvergenceAcc
class	vc2index
	This class transforms a pair of indices v,c into a compound index I, via I=ctotal*v+c the fast dimension is c. If you have a choice iterate over c and v not over I. More...
class	Vxc_Functionals
	conversion of functional string into integer More...
class	Vxc_Grid
class	Vxc_Potential
class	XtpApplication
class	FunctionEvaluation
class	EAnalyze
class	EInternal
class	EwaldBackground
class	GRW
	Time of flight and mobility from the graph random walk: expected hitting times of the sink region, solved as a sparse linear system instead of sampled by kinetic Monte Carlo. More...
class	IAnalyze
class	KMCLifetime
	Kinetic Monte Carlo of excitons (or other carriers) with site-dependent lifetimes in a periodic box: lifetime, distance travelled and diffusion length, where the excitons decay, site occupations (LifetimeSimulation on a bulk ToFGraph with KMCEngine). For one exciton also the exact averages without sampling. More...
class	KMCMultiple
	Kinetic Monte Carlo of several electrons or holes with site exclusion in a periodic box: drift velocity, mobility, diffusion tensor and site occupations (BulkSimulation on a bulk ToFGraph with KMCEngine). More...
class	KMCToF
	Time-of-flight kinetic Monte Carlo: carriers are injected in the source region (one or more pulses), hop with site exclusion and leave at the sink. Records per run the first arrival and the mean transit time per carrier (the observables "first" and "transit" of grw) and the transient current (Ramo-Shockley) and collected fraction on a logarithmic time axis. More...
class	MapChecker
class	Neighborlist
class	VAverage
class	PotentialIO
class	Gauss_Hermite_Quadrature
class	Gauss_Laguerre_Quadrature
class	Gauss_Legendre_Quadrature_Base
class	Gauss_modified_Legendre_Quadrature
class	Gauss_Legendre_Quadrature
class	EQM
	Run DFT/GWBSE calculations. More...
class	IEXCITON
	Evaluates Transition Charge distributions classically. More...
class	IPodCoupling
	H-saturated, DFT + POD2-based electronic coupling calculator. More...
class	IQM
	DFT & GWBSE-based coupling elements. More...
class	QMMM
	QM/MM with different regions around. More...
class	Orca
class	XTPDFT
	Wrapper for the internal XTP DFT engine. More...
class	Sigma_CDA
class	Sigma_CDA_UKS
class	Sigma_Exact
class	Sigma_Exact_UKS
class	Sigma_PPM
class	Sigma_PPM_UKS
class	DeltaQ_filter
	ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of the molecule. More...
class	Density_filter
	density_filter tracks states according to the difference of their density matrix to an earlier state More...
class	Localisation_filter
	Localisation_filter tracks states according to how localised they are in a specific region. More...
class	OscillatorStrength_filter
	OscillatorStrength_filter tracks states according to their f-value only works for singlets. More...
class	Overlap_filter
	overlap_filter tracks states according to their overlap with a previous state More...
class	APDFT
class	Coupling
class	CRFit
	Charge-response parametrization of a molecule with xtpdft: the charge-response matrix Pi (.crm) and the residual polarizabilities (.mps, from a template with the permanent multipoles), from central finite differences of SCFs in Hirshfeld-localized potentials and uniform fields (see ChargeResponseFit). More...
class	DensityAnalysis
class	DftGwBse
class	Diabatization
class	ExcitonCoupling
class	GenCube
class	LatticeGen
	Writes a state file with a surrogate lattice hopping model (see LatticeModel), e.g. for time-of-flight tests. More...
class	Log2Mps
class	Mol2Orb
class	MolPol
class	NetworkFit
	Fits a stochastic network model (StochasticNetworkFit) to a state file and writes the parameter file for networkgen. More...
class	NetworkGen
	Writes a state file with a stochastic network model (see StochasticNetwork) of any size from a parameter file of networkfit. More...
class	Orb2Fchk
class	Orb2Mol
class	Partialcharges
class	PodCouplingTool
class	Spectrum

Typedefs
typedef BSE_OPERATOR< 1, 2, 1, 0 >	SingletOperator_TDA
typedef BSE_OPERATOR< 1, 0, 1, 0 >	TripletOperator_TDA
typedef BSE_OPERATOR< 0, 2, 0, 1 >	SingletOperator_BTDA_B
typedef BSE_OPERATOR< 1, 0, 0, 0 >	HqpOperator
typedef BSE_OPERATOR< 0, 1, 0, 0 >	HxOperator
typedef BSE_OPERATOR< 0, 0, 1, 0 >	HdOperator
typedef BSE_OPERATOR< 0, 0, 0, 1 >	Hd2Operator
typedef BSE_OPERATOR_UKS< 1, 1, 1, 0 >	ExcitonUKSOperator_TDA
typedef BSE_OPERATOR_UKS< 0, 1, 0, 1 >	ExcitonUKSOperator_BTDA_B
typedef BSE_OPERATOR_UKS< 0, 0, 1, 0 >	HdUKSOperator
typedef BSE_OPERATOR_UKS< 0, 0, 0, 1 >	Hd2UKSOperator
typedef BSE_OPERATOR_UKS< 1, 0, 0, 0 >	QpUKSOperator
typedef BSE_OPERATOR_UKS< 0, 1, 0, 0 >	HxUKSOperator
using	CptLoc = H5::Group
using	PolarSegment = ClassicalSegment<PolarSite>
using	StaticSegment = ClassicalSegment<StaticSite>
using	Transposition = std::pair<Index, Index>
using	Mulliken = Populationanalysis<false>
using	Lowdin = Populationanalysis<true>
using	QMMapper = SegmentMapper<QMMolecule>
using	StaticMapper = SegmentMapper<StaticSegment>
using	PolarMapper = SegmentMapper<PolarSegment>
using	MatrixLibInt
using	AOMatrixDerivative = std::array<Eigen::MatrixXd, 3>
using	ThreeCenterDerivative = std::array<std::vector<Eigen::MatrixXd>, 3>

Enumerations
enum class	L { S = 0 , P = 1 , D = 2 , F = 3 , G = 4 , H = 5 , I = 6 }
enum class	CheckpointAccessLevel { READ = 0 , MODIFY = 1 , CREATE = 2 }
enum	Estatic : bool { noE_V = true , V = false }
enum class	EwaldChargeState { Neutral , Electron , Hole }
enum class	EwaldShape { Cube , Slab }

Functions
std::string	EnumToString (L l)
L	StringToEnum (const std::string &type)
L	StringToEnum (char type)
bool	CheckShellType (const std::string &shelltype)
Index	OffsetFuncShell (L l)
Index	NumFuncShell (L l)
Index	NumFuncShell_cartesian (L l)
Index	OffsetFuncShell_cartesian (L l)
Index	NormalizeExcitationVectors (Eigen::MatrixXd &X, Eigen::MatrixXd &Y)
Eigen::MatrixXd	BuildFullBSEXRankedInitialGuess (const Eigen::VectorXd &adiag, const Eigen::VectorXd &bdiag, Index nroots)
	Build an initial guess for full-BSE Davidson diagonalization.
Eigen::MatrixXd	ApplyBSEExchange (const TCMatrix_gwbse &Mout, const BSEWindow &out, const TCMatrix_gwbse &Min, const BSEWindow &in, const Eigen::MatrixXd &x, double prefactor)
Eigen::MatrixXd	ApplyBSEQuasiparticle (const Eigen::MatrixXd &Hqp, Index vtotal, Index ctotal, const Eigen::MatrixXd &x, double prefactor)
std::ostream &	operator<< (std::ostream &s, CheckpointAccessLevel l)
template<>
void	CptTable::addCol< std::string > (const std::string &name, const size_t &offset)
bool	HasLibint2DerivativeSupport ()
std::ostream &	operator<< (std::ostream &out, const libecpint::ECP &ecp)
bool	XTP_HAS_MKL_OVERLOAD ()
std::string	EigenBackendDescription ()
template<typename Preconditioner>
PcgIndefinitenessResult	SolveWithIndefinitenessCheck (const EwaldPeriodicDipoleOperator &op, Preconditioner &precond, const Eigen::VectorXd &b, Index max_iter, double tol, Logger &log, std::chrono::steady_clock::time_point t_start)
double	SiteRelativeDipoleChange (const Eigen::Vector3d &U0, const Eigen::Vector3d &U1)
JorResult	SolveWithJOR (const EwaldPeriodicDipoleOperator &op, const EwaldSitePolarizabilityBlocks &site_p, const Eigen::VectorXd &b, Index max_iter, double omega, Logger &log, std::chrono::steady_clock::time_point t_start, bool match_legacy_first_step)
std::vector< Job >	LOAD_JOBS (const std::string &xml_file)
void	WRITE_JOBS (const std::vector< Job > &jobs, const std::string &job_file)
void	UPDATE_JOBS (const std::vector< Job > &from, std::vector< Job > &to, const std::string &thisHost)
std::unique_ptr< WaitingTimeStrategy >	MakeWaitingTimeStrategy (const std::string &name)
	strategy by name: exponential, thinning, inversion
std::vector< Index >	MapAtomsToAOIndices (const std::vector< Index > &atom_indices, const std::vector< Index > &func_per_atom)
template<class IterativeSolver>
Eigen::VectorXd	ScaledSolve (const IterativeSolver &solver, const Eigen::VectorXd &b, bool *solved=nullptr)
	Solves A x = b with an Eigen iterative solver for the right-hand side scaled to a largest entry of 1.
SymmetricEigenSystem	SymmetricEigen (const Eigen::MatrixXd &A, bool vectors=true)
	With vectors = false only the eigenvalues are computed.
Eigen::MatrixXd	InverseSPD (const Eigen::MatrixXd &A)
void	HelpTextHeader (const std::string &tool_name)
std::ostream &	operator<< (std::ostream &out, const AOBasis &aobasis)
std::ostream &	operator<< (std::ostream &out, const libecpint::GaussianShell &shell)
std::ostream &	operator<< (std::ostream &out, const AOShell &shell)
std::ostream &	operator<< (std::ostream &out, const Shell &shell)
std::ostream &	operator<< (std::ostream &out, const Element &element)
std::ostream &	operator<< (std::ostream &out, const BasisSet &basis)
int	GetSign (double value)
bool	InVector (const std::vector< std::string > &vec, const std::string &word)
bool	FileExists (const std::string &fileName)
std::vector< double >	FlattenValues (const std::vector< std::vector< double > > &gridvalues)
std::vector< AOMatrixDerivative >	ComputeOverlapDerivatives (const AOBasis &aobasis)
std::vector< AOMatrixDerivative >	ComputeKineticDerivatives (const AOBasis &aobasis)
std::vector< AOMatrixDerivative >	ComputeNuclearAttractionDerivatives (const AOBasis &aobasis, const QMMolecule &mol)
std::vector< AOMatrixDerivative >	ComputeCoulombMetricDerivatives (const AOBasis &aobasis)
std::vector< ThreeCenterDerivative >	ComputeThreeCenterDerivatives (const AOBasis &auxbasis, const AOBasis &dftbasis)
std::vector< Eigen::MatrixXd >	ComputeThreeCenterDerivativeContraction (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &density)
std::vector< ThreeCenterDerivative >	ComputeThreeCenterDerivativesMOTransformed (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &occ_mo_coeffs)
ThreeCenterDerivative	ComputeThreeCenterDerivativesForAtom (const AOBasis &auxbasis, const AOBasis &dftbasis, Index target_atom)
std::vector< Eigen::MatrixXd >	ComputeThreeCenterIntegrals (const AOBasis &auxbasis, const AOBasis &dftbasis)
std::ostream &	operator<< (std::ostream &out, const ECPAOBasis &ecp)
std::ostream &	operator<< (std::ostream &out, const ECPShell &shell)
std::ostream &	operator<< (std::ostream &out, const ECPElement &element)
std::ostream &	operator<< (std::ostream &out, const ECPBasisSet &basis)
template double	eeInteractor::ApplyStaticField< StaticSegment, Estatic::V > (const StaticSegment &seg1, PolarSegment &seg2) const
template double	eeInteractor::ApplyStaticField< StaticSegment, Estatic::noE_V > (const StaticSegment &seg1, PolarSegment &seg2) const
template double	eeInteractor::ApplyStaticField< PolarSegment, Estatic::V > (const PolarSegment &seg1, PolarSegment &seg2) const
template double	eeInteractor::ApplyStaticField< PolarSegment, Estatic::noE_V > (const PolarSegment &seg1, PolarSegment &seg2) const
template double	eeInteractor::ApplyInducedField< Estatic::V > (const PolarSegment &seg1, PolarSegment &seg2) const
template double	eeInteractor::ApplyInducedField< Estatic::noE_V > (const PolarSegment &seg1, PolarSegment &seg2) const
template double	EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::V > (const StaticSite &, PolarSite &, const Eigen::Vector3d &) const
template double	EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::noE_V > (const StaticSite &, PolarSite &, const Eigen::Vector3d &) const
template double	EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template double	EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::noE_V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::V > (const StaticSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::noE_V > (const StaticSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::noE_V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::noE_V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template double	EwaldRealSpaceInteractor::ApplyInducedField< Estatic::V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template double	EwaldRealSpaceInteractor::ApplyInducedField< Estatic::noE_V > (const PolarSite &, PolarSite &, const Eigen::Vector3d &) const
template void	EwaldRealSpaceSum::AddFieldAt< Estatic::V > (Index, PolarSite &, EwaldChargeState, bool) const
template void	EwaldRealSpaceSum::AddFieldAt< Estatic::noE_V > (Index, PolarSite &, EwaldChargeState, bool) const
template void	EwaldRealSpaceSum::AddFieldAtMany< Estatic::V > (const std::vector< std::pair< Index, PolarSite * > > &, EwaldChargeState, bool) const
template void	EwaldRealSpaceSum::AddFieldAtMany< Estatic::noE_V > (const std::vector< std::pair< Index, PolarSite * > > &, EwaldChargeState, bool) const
template void	EwaldReciprocalSpaceSum::AddFieldAt< Estatic::V > (PolarSite &, EwaldChargeState) const
template void	EwaldReciprocalSpaceSum::AddFieldAt< Estatic::noE_V > (PolarSite &, EwaldChargeState) const
template void	EwaldReciprocalSpaceSum::AddFieldAtMany< Estatic::V > (const std::vector< PolarSite * > &, EwaldChargeState, const EwaldReciprocalSpaceSum::ProgressCallback &) const
template void	EwaldReciprocalSpaceSum::AddFieldAtMany< Estatic::noE_V > (const std::vector< PolarSite * > &, EwaldChargeState, const EwaldReciprocalSpaceSum::ProgressCallback &) const
template void	EwaldShapeCorrection::AddFieldAt< Estatic::V > (PolarSite &, EwaldChargeState) const
template void	EwaldShapeCorrection::AddFieldAt< Estatic::noE_V > (PolarSite &, EwaldChargeState) const
template<class OP>
Eigen::VectorXd	ExpValue (const Eigen::MatrixXd &state1, OP OPxstate2)
Eigen::VectorXd	ExpValue (const Eigen::MatrixXd &state1, const Eigen::MatrixXd &OPxstate2)
std::vector< std::string >	ModifyRegionOptionsFromJobFileRegion (tools::Property &opt, const tools::Property &job_opt)
template<libint2::Operator obtype, typename OperatorParams = typename libint2::operator_traits<obtype>::oper_params_type>
std::array< MatrixLibInt, libint2::operator_traits< obtype >::nopers >	computeOneBodyIntegrals (const AOBasis &aobasis, OperatorParams oparams=OperatorParams())
std::vector< Eigen::MatrixXd >	ComputeAO3cBlock (const libint2::Shell &auxshell, const AOBasis &dftbasis, libint2::Engine &engine)
int	run_command_spawn (const std::string &command)
std::ostream &	operator<< (std::ostream &out, const Rate_Engine &rate_engine)
std::ostream &	operator<< (std::ostream &out, const Symmetric_Matrix &a)

Detailed Description

Charge transport classes.

Classes used for charge and exciton transport simulations

Typedef Documentation

◆ AOMatrixDerivative

typedef std::array< Eigen::MatrixXd, 3 > votca::xtp::AOMatrixDerivative = std::array<Eigen::MatrixXd, 3>

Definition at line 376 of file dftengine.cc.

◆ CptLoc

using votca::xtp::CptLoc = H5::Group

Definition at line 36 of file checkpoint_utils.h.

◆ ExcitonUKSOperator_BTDA_B

typedef BSE_OPERATOR_UKS<0, 1, 0, 1> votca::xtp::ExcitonUKSOperator_BTDA_B

Definition at line 107 of file bse_operator_uks.h.

◆ ExcitonUKSOperator_TDA

typedef BSE_OPERATOR_UKS<1, 1, 1, 0> votca::xtp::ExcitonUKSOperator_TDA

Definition at line 104 of file bse_operator_uks.h.

◆ Hd2Operator

typedef BSE_OPERATOR<0, 0, 0, 1> votca::xtp::Hd2Operator

Definition at line 121 of file bse_operator.h.

◆ Hd2UKSOperator

typedef BSE_OPERATOR_UKS<0, 0, 0, 1> votca::xtp::Hd2UKSOperator

Definition at line 111 of file bse_operator_uks.h.

◆ HdOperator

typedef BSE_OPERATOR<0, 0, 1, 0> votca::xtp::HdOperator

Definition at line 120 of file bse_operator.h.

◆ HdUKSOperator

typedef BSE_OPERATOR_UKS<0, 0, 1, 0> votca::xtp::HdUKSOperator

Definition at line 110 of file bse_operator_uks.h.

◆ HqpOperator

typedef BSE_OPERATOR<1, 0, 0, 0> votca::xtp::HqpOperator

Definition at line 118 of file bse_operator.h.

◆ HxOperator

typedef BSE_OPERATOR<0, 1, 0, 0> votca::xtp::HxOperator

Definition at line 119 of file bse_operator.h.

◆ HxUKSOperator

typedef BSE_OPERATOR_UKS<0, 1, 0, 0> votca::xtp::HxUKSOperator

Definition at line 114 of file bse_operator_uks.h.

◆ Lowdin

using votca::xtp::Lowdin = Populationanalysis<true>

Definition at line 62 of file populationanalysis.h.

◆ MatrixLibInt

typedef Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor > votca::xtp::MatrixLibInt

Initial value:

Eigen::Matrix<double, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor>

Definition at line 56 of file aoecp.cc.

◆ Mulliken

using votca::xtp::Mulliken = Populationanalysis<false>

Definition at line 61 of file populationanalysis.h.

◆ PolarMapper

using votca::xtp::PolarMapper = SegmentMapper<PolarSegment>

Definition at line 214 of file segmentmapper.h.

◆ PolarSegment

using votca::xtp::PolarSegment = ClassicalSegment<PolarSite>

Definition at line 83 of file classicalsegment.h.

◆ QMMapper

using votca::xtp::QMMapper = SegmentMapper<QMMolecule>

Definition at line 212 of file segmentmapper.h.

◆ QpUKSOperator

typedef BSE_OPERATOR_UKS<1, 0, 0, 0> votca::xtp::QpUKSOperator

Definition at line 113 of file bse_operator_uks.h.

◆ SingletOperator_BTDA_B

typedef BSE_OPERATOR<0, 2, 0, 1> votca::xtp::SingletOperator_BTDA_B

Definition at line 116 of file bse_operator.h.

◆ SingletOperator_TDA

typedef BSE_OPERATOR< 1, 2, 1, 0 > votca::xtp::SingletOperator_TDA

Definition at line 40 of file bse.h.

◆ StaticMapper

using votca::xtp::StaticMapper = SegmentMapper<StaticSegment>

Definition at line 213 of file segmentmapper.h.

◆ StaticSegment

using votca::xtp::StaticSegment = ClassicalSegment<StaticSite>

Definition at line 84 of file classicalsegment.h.

◆ ThreeCenterDerivative

typedef std::array< std::vector< Eigen::MatrixXd >, 3 > votca::xtp::ThreeCenterDerivative = std::array<std::vector<Eigen::MatrixXd>, 3>

Definition at line 30 of file dftgradient.cc.

◆ Transposition

using votca::xtp::Transposition = std::pair<Index, Index>

Definition at line 34 of file orbreorder.h.

◆ TripletOperator_TDA

typedef BSE_OPERATOR< 1, 0, 1, 0 > votca::xtp::TripletOperator_TDA

Definition at line 41 of file bse.h.

Enumeration Type Documentation

◆ CheckpointAccessLevel

enum class votca::xtp::CheckpointAccessLevel

strong

Enumerator
READ
MODIFY
CREATE

Definition at line 42 of file checkpoint.h.

◆ Estatic

enum votca::xtp::Estatic : bool

Enumerator
noE_V
V

Definition at line 31 of file eeinteractor.h.

◆ EwaldChargeState

enum class votca::xtp::EwaldChargeState

strong

Enumerator
Neutral
Electron
Hole

Definition at line 63 of file ewaldregistry.h.

◆ EwaldShape

enum class votca::xtp::EwaldShape

strong

Enumerator
Cube
Slab

Definition at line 68 of file ewaldshapecorrection.h.

◆ L

enum class votca::xtp::L

strong

Enumerator
S
P
D
F
G
H
I

Definition at line 37 of file basisset.h.

Function Documentation

◆ ApplyBSEExchange()

Eigen::MatrixXd votca::xtp::ApplyBSEExchange	(	const TCMatrix_gwbse &	Mout,
		const BSEWindow &	out,
		const TCMatrix_gwbse &	Min,
		const BSEWindow &	in,
		const Eigen::MatrixXd &	x,
		double	prefactor )

inline

y = prefactor * K_x x with the bare exchange K_x(v1 c1, v2 c2) = sum_P M_out[v1](c1,P) M_in[v2](c2,P). K_x has rank auxsize, so it is applied as M_out (M_in^T x): about 4 N auxsize k operations instead of building the N x N blocks.

Definition at line 46 of file bse_operator_kernels.h.

◆ ApplyBSEQuasiparticle()

Eigen::MatrixXd votca::xtp::ApplyBSEQuasiparticle	(	const Eigen::MatrixXd &	Hqp,
		Index	vtotal,
		Index	ctotal,
		const Eigen::MatrixXd &	x,
		double	prefactor )

inline

y = prefactor * H_qp x with H_qp(v1 c1, v2 c2) = delta_v1v2 Hqp(c1,c2) - delta_c1c2 Hqp(v1,v2), Hqp indexed from the first valence level of the window (the conduction levels start at vtotal). For each column, x is the ctotal x vtotal matrix X(c,v), and H_qp x = Hqp_cc X - X Hqp_vv.

Definition at line 79 of file bse_operator_kernels.h.

◆ BuildFullBSEXRankedInitialGuess()

Eigen::MatrixXd votca::xtp::BuildFullBSEXRankedInitialGuess	(	const Eigen::VectorXd &	adiag,
		const Eigen::VectorXd &	bdiag,
		Index	nroots )

inline

Build an initial guess for full-BSE Davidson diagonalization.

Strategy:

rank excitation channels by local diagonal full-BSE estimate omega_i = sqrt(max(0, A_ii^2 - B_ii^2))
construct X-only basis vectors for robustness with HAM Davidson

This avoids:

expensive TDA pre-diagonalization
unstable X/Y initial guesses

Works for:

UKS full-BSE
RKS full-BSE (future reuse)

Definition at line 47 of file bse_initialization.h.

◆ CheckShellType()

bool votca::xtp::CheckShellType ( const std::string & shelltype )

Definition at line 127 of file basisset.cc.

◆ ComputeAO3cBlock()

std::vector< Eigen::MatrixXd > votca::xtp::ComputeAO3cBlock	(	const libint2::Shell &	auxshell,
		const AOBasis &	dftbasis,
		libint2::Engine &	engine )

Definition at line 655 of file libint2_calls.cc.

◆ ComputeCoulombMetricDerivatives()

std::vector< AOMatrixDerivative > votca::xtp::ComputeCoulombMetricDerivatives ( const AOBasis & aobasis )

Definition at line 369 of file libint2_derivative_calls.cc.

◆ ComputeKineticDerivatives()

std::vector< AOMatrixDerivative > votca::xtp::ComputeKineticDerivatives ( const AOBasis & aobasis )

Definition at line 255 of file libint2_derivative_calls.cc.

◆ ComputeNuclearAttractionDerivatives()

std::vector< AOMatrixDerivative > votca::xtp::ComputeNuclearAttractionDerivatives	(	const AOBasis &	aobasis,
		const QMMolecule &	mol )

Definition at line 1211 of file libint2_derivative_calls.cc.

◆ computeOneBodyIntegrals()

template<libint2::Operator obtype, typename OperatorParams = typename libint2::operator_traits<obtype>::oper_params_type>

std::array< MatrixLibInt, libint2::operator_traits< obtype >::nopers > votca::xtp::computeOneBodyIntegrals	(	const AOBasis &	aobasis,
		OperatorParams	oparams = OperatorParams() )

Definition at line 105 of file libint2_calls.cc.

◆ ComputeOverlapDerivatives()

std::vector< AOMatrixDerivative > votca::xtp::ComputeOverlapDerivatives ( const AOBasis & aobasis )

Definition at line 252 of file libint2_derivative_calls.cc.

◆ ComputeThreeCenterDerivativeContraction()

std::vector< Eigen::MatrixXd > votca::xtp::ComputeThreeCenterDerivativeContraction	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis,
		const Eigen::MatrixXd &	density )

Definition at line 677 of file libint2_derivative_calls.cc.

◆ ComputeThreeCenterDerivatives()

std::vector< ThreeCenterDerivative > votca::xtp::ComputeThreeCenterDerivatives	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis )

Definition at line 532 of file libint2_derivative_calls.cc.

◆ ComputeThreeCenterDerivativesForAtom()

ThreeCenterDerivative votca::xtp::ComputeThreeCenterDerivativesForAtom	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis,
		Index	target_atom )

Definition at line 830 of file libint2_derivative_calls.cc.

◆ ComputeThreeCenterDerivativesMOTransformed()

std::vector< ThreeCenterDerivative > votca::xtp::ComputeThreeCenterDerivativesMOTransformed	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis,
		const Eigen::MatrixXd &	occ_mo_coeffs )

Definition at line 1003 of file libint2_derivative_calls.cc.

◆ ComputeThreeCenterIntegrals()

std::vector< Eigen::MatrixXd > votca::xtp::ComputeThreeCenterIntegrals	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis )

Definition at line 1014 of file libint2_derivative_calls.cc.

◆ CptTable::addCol< std::string >()

template<>

void votca::xtp::CptTable::addCol< std::string >	(	const std::string &	name,
		const size_t &	offset )

inline

Definition at line 220 of file checkpointtable.h.

◆ eeInteractor::ApplyInducedField< Estatic::noE_V >()

template double votca::xtp::eeInteractor::ApplyInducedField< Estatic::noE_V >	(	const PolarSegment &	seg1,
		PolarSegment &	seg2 ) const

◆ eeInteractor::ApplyInducedField< Estatic::V >()

template double votca::xtp::eeInteractor::ApplyInducedField< Estatic::V >	(	const PolarSegment &	seg1,
		PolarSegment &	seg2 ) const

◆ eeInteractor::ApplyStaticField< PolarSegment, Estatic::noE_V >()

template double votca::xtp::eeInteractor::ApplyStaticField< PolarSegment, Estatic::noE_V >	(	const PolarSegment &	seg1,
		PolarSegment &	seg2 ) const

◆ eeInteractor::ApplyStaticField< PolarSegment, Estatic::V >()

template double votca::xtp::eeInteractor::ApplyStaticField< PolarSegment, Estatic::V >	(	const PolarSegment &	seg1,
		PolarSegment &	seg2 ) const

◆ eeInteractor::ApplyStaticField< StaticSegment, Estatic::noE_V >()

template double votca::xtp::eeInteractor::ApplyStaticField< StaticSegment, Estatic::noE_V >	(	const StaticSegment &	seg1,
		PolarSegment &	seg2 ) const

◆ eeInteractor::ApplyStaticField< StaticSegment, Estatic::V >()

template double votca::xtp::eeInteractor::ApplyStaticField< StaticSegment, Estatic::V >	(	const StaticSegment &	seg1,
		PolarSegment &	seg2 ) const

◆ EigenBackendDescription()

std::string votca::xtp::EigenBackendDescription ( )

inline

Which library Eigen hands dense linear algebra to in this build, for the run logs.

Definition at line 63 of file eigen.h.

◆ EnumToString()

std::string votca::xtp::EnumToString ( L l )

Definition at line 60 of file basisset.cc.

◆ EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::noE_V >()

template void votca::xtp::EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::noE_V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::V >()

template void votca::xtp::EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::noE_V >()

template void votca::xtp::EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::noE_V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::V >()

template void votca::xtp::EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::noE_V >()

template void votca::xtp::EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::noE_V >	(	const StaticSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::V >()

template void votca::xtp::EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::V >	(	const StaticSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyInducedField< Estatic::noE_V >()

template double votca::xtp::EwaldRealSpaceInteractor::ApplyInducedField< Estatic::noE_V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyInducedField< Estatic::V >()

template double votca::xtp::EwaldRealSpaceInteractor::ApplyInducedField< Estatic::V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::noE_V >()

template double votca::xtp::EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::noE_V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::V >()

template double votca::xtp::EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::V >	(	const PolarSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::noE_V >()

template double votca::xtp::EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::noE_V >	(	const StaticSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::V >()

template double votca::xtp::EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::V >	(	const StaticSite &	,
		PolarSite &	,
		const Eigen::Vector3d &	) const

◆ EwaldRealSpaceSum::AddFieldAt< Estatic::noE_V >()

template void votca::xtp::EwaldRealSpaceSum::AddFieldAt< Estatic::noE_V >	(	Index	,
		PolarSite &	,
		EwaldChargeState	,
		bool	) const

◆ EwaldRealSpaceSum::AddFieldAt< Estatic::V >()

template void votca::xtp::EwaldRealSpaceSum::AddFieldAt< Estatic::V >	(	Index	,
		PolarSite &	,
		EwaldChargeState	,
		bool	) const

◆ EwaldRealSpaceSum::AddFieldAtMany< Estatic::noE_V >()

template void votca::xtp::EwaldRealSpaceSum::AddFieldAtMany< Estatic::noE_V >	(	const std::vector< std::pair< Index, PolarSite * > > &	,
		EwaldChargeState	,
		bool	) const

◆ EwaldRealSpaceSum::AddFieldAtMany< Estatic::V >()

template void votca::xtp::EwaldRealSpaceSum::AddFieldAtMany< Estatic::V >	(	const std::vector< std::pair< Index, PolarSite * > > &	,
		EwaldChargeState	,
		bool	) const

◆ EwaldReciprocalSpaceSum::AddFieldAt< Estatic::noE_V >()

template void votca::xtp::EwaldReciprocalSpaceSum::AddFieldAt< Estatic::noE_V >	(	PolarSite &	,
		EwaldChargeState	) const

◆ EwaldReciprocalSpaceSum::AddFieldAt< Estatic::V >()

template void votca::xtp::EwaldReciprocalSpaceSum::AddFieldAt< Estatic::V >	(	PolarSite &	,
		EwaldChargeState	) const

◆ EwaldReciprocalSpaceSum::AddFieldAtMany< Estatic::noE_V >()

template void votca::xtp::EwaldReciprocalSpaceSum::AddFieldAtMany< Estatic::noE_V >	(	const std::vector< PolarSite * > &	,
		EwaldChargeState	,
		const EwaldReciprocalSpaceSum::ProgressCallback &	) const

◆ EwaldReciprocalSpaceSum::AddFieldAtMany< Estatic::V >()

template void votca::xtp::EwaldReciprocalSpaceSum::AddFieldAtMany< Estatic::V >	(	const std::vector< PolarSite * > &	,
		EwaldChargeState	,
		const EwaldReciprocalSpaceSum::ProgressCallback &	) const

◆ EwaldShapeCorrection::AddFieldAt< Estatic::noE_V >()

template void votca::xtp::EwaldShapeCorrection::AddFieldAt< Estatic::noE_V >	(	PolarSite &	,
		EwaldChargeState	) const

◆ EwaldShapeCorrection::AddFieldAt< Estatic::V >()

template void votca::xtp::EwaldShapeCorrection::AddFieldAt< Estatic::V >	(	PolarSite &	,
		EwaldChargeState	) const

◆ ExpValue() [1/2]

Eigen::VectorXd votca::xtp::ExpValue	(	const Eigen::MatrixXd &	state1,
		const Eigen::MatrixXd &	OPxstate2 )

Definition at line 712 of file bse.cc.

◆ ExpValue() [2/2]

template<class OP>

Eigen::VectorXd votca::xtp::ExpValue	(	const Eigen::MatrixXd &	state1,
		OP	OPxstate2 )

Definition at line 708 of file bse.cc.

◆ FileExists()

bool votca::xtp::FileExists ( const std::string & fileName )

Definition at line 60 of file checkpoint.cc.

◆ FlattenValues()

std::vector< double > votca::xtp::FlattenValues ( const std::vector< std::vector< double > > & gridvalues )

Definition at line 59 of file cubefile_writer.cc.

◆ GetSign()

int votca::xtp::GetSign ( double value )

Definition at line 347 of file bsecoupling.cc.

◆ HasLibint2DerivativeSupport()

bool votca::xtp::HasLibint2DerivativeSupport ( )

True if libint2 supports first-derivative integrals for every category the forces need (one-body, two-centre Coulomb metric, three-centre RI). Compile-time check (LIBINT2_MAX_DERIV_ORDER and the LIBINT_INCLUDE_* guards in libint2_derivative_calls.cc), not a probe of the library linked at runtime. Lets callers, e.g. tests, skip force calculations before running an SCF.

Definition at line 1222 of file libint2_derivative_calls.cc.

◆ HelpTextHeader()

void votca::xtp::HelpTextHeader ( const std::string & tool_name )

Definition at line 34 of file version.cc.

◆ InVector()

bool votca::xtp::InVector	(	const std::vector< std::string > &	vec,
		const std::string &	word )

Definition at line 28 of file neighborlist.cc.

◆ InverseSPD()

Eigen::MatrixXd votca::xtp::InverseSPD ( const Eigen::MatrixXd & A )

Inverse of a symmetric positive definite matrix (Cholesky); falls back to LU if the Cholesky factorisation fails.

Definition at line 277 of file screening_kernels.cc.

◆ LOAD_JOBS()

std::vector< Job > votca::xtp::LOAD_JOBS ( const std::string & xml_file )

Definition at line 186 of file job.cc.

◆ MakeWaitingTimeStrategy()

std::unique_ptr< WaitingTimeStrategy > votca::xtp::MakeWaitingTimeStrategy ( const std::string & name )

strategy by name: exponential, thinning, inversion

Definition at line 166 of file kmcwaitingtime.cc.

◆ MapAtomsToAOIndices()

std::vector< Index > votca::xtp::MapAtomsToAOIndices	(	const std::vector< Index > &	atom_indices,
		const std::vector< Index > &	func_per_atom )

Definition at line 32 of file podcoupling.cc.

◆ ModifyRegionOptionsFromJobFileRegion()

std::vector< std::string > votca::xtp::ModifyRegionOptionsFromJobFileRegion	(	tools::Property &	opt,
		const tools::Property &	job_opt )

Definition at line 70 of file jobtopology.cc.

◆ NormalizeExcitationVectors()

Index votca::xtp::NormalizeExcitationVectors	(	Eigen::MatrixXd &	X,
		Eigen::MatrixXd &	Y )

inline

Scales each column pair of (X, Y) to X^T X - Y^T Y = 1. Columns whose norm is not positive (the zero vectors of unconverged roots, or a root of the wrong sign) are not scaled to nan: zero ones stay zero, negative ones are scaled with |X^T X - Y^T Y|. Returns the number of such columns.

Definition at line 47 of file bse_fullsolver.h.

◆ NumFuncShell()

Index votca::xtp::NumFuncShell ( L l )

Definition at line 100 of file basisset.cc.

◆ NumFuncShell_cartesian()

Index votca::xtp::NumFuncShell_cartesian ( L l )

Definition at line 102 of file basisset.cc.

◆ OffsetFuncShell()

Index votca::xtp::OffsetFuncShell ( L l )

Definition at line 80 of file basisset.cc.

◆ OffsetFuncShell_cartesian()

Index votca::xtp::OffsetFuncShell_cartesian ( L l )

Definition at line 107 of file basisset.cc.

◆ operator<<() [1/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const AOBasis &	aobasis )

Definition at line 189 of file aobasis.cc.

◆ operator<<() [2/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const AOShell &	shell )

Definition at line 668 of file aoshell.cc.

◆ operator<<() [3/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const BasisSet &	basis )

Definition at line 242 of file basisset.cc.

◆ operator<<() [4/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const ECPAOBasis &	ecp )

Definition at line 208 of file ecpaobasis.cc.

◆ operator<<() [5/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const ECPBasisSet &	basis )

Definition at line 121 of file ecpbasisset.cc.

◆ operator<<() [6/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const ECPElement &	element )

Definition at line 112 of file ecpbasisset.cc.

◆ operator<<() [7/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const ECPShell &	shell )

Definition at line 100 of file ecpbasisset.cc.

◆ operator<<() [8/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const Element &	element )

Definition at line 234 of file basisset.cc.

◆ operator<<() [9/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const libecpint::ECP &	ecp )

Definition at line 196 of file ecpaobasis.cc.

◆ operator<<() [10/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const libecpint::GaussianShell &	shell )

Definition at line 45 of file aoecp.cc.

◆ operator<<() [11/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const Rate_Engine &	rate_engine )

Definition at line 26 of file rate_engine.cc.

◆ operator<<() [12/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const Shell &	shell )

Definition at line 222 of file basisset.cc.

◆ operator<<() [13/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const Symmetric_Matrix &	a )

Definition at line 41 of file symmetric_matrix.cc.

◆ operator<<() [14/14]

std::ostream & votca::xtp::operator<<	(	std::ostream &	s,
		CheckpointAccessLevel	l )

Definition at line 43 of file checkpoint.cc.

◆ run_command_spawn()

int votca::xtp::run_command_spawn ( const std::string & command )

Definition at line 360 of file orca.cc.

◆ ScaledSolve()

template<class IterativeSolver>

Eigen::VectorXd votca::xtp::ScaledSolve	(	const IterativeSolver &	solver,
		const Eigen::VectorXd &	b,
		bool *	solved = nullptr )

Solves A x = b with an Eigen iterative solver for the right-hand side scaled to a largest entry of 1.

The solution is the same for a linear system, but the solver sees a right-hand side of order one. Eigen's BiCGSTAB (from version 5) detects a breakdown with thresholds that do not scale with the right-hand side, so small right-hand sides (e.g. times in seconds, about 1e-11, or the residuals of a refinement step) stopped it at once with NumericalIssue and an inaccurate solution. A zero right-hand side gives zero without calling the solver; solved tells whether the solver ran (its iterations() and info() refer to this call only then).

Definition at line 44 of file scaledsolve.h.

◆ SiteRelativeDipoleChange()

double votca::xtp::SiteRelativeDipoleChange	(	const Eigen::Vector3d &	U0,
		const Eigen::Vector3d &	U1 )

inline

Definition at line 256 of file ewaldsolvers.h.

◆ SolveWithIndefinitenessCheck()

template<typename Preconditioner>

PcgIndefinitenessResult votca::xtp::SolveWithIndefinitenessCheck	(	const EwaldPeriodicDipoleOperator &	op,
		Preconditioner &	precond,
		const Eigen::VectorXd &	b,
		Index	max_iter,
		double	tol,
		Logger &	log,
		std::chrono::steady_clock::time_point	t_start )

Definition at line 92 of file ewaldsolvers.h.

◆ SolveWithJOR()

JorResult votca::xtp::SolveWithJOR	(	const EwaldPeriodicDipoleOperator &	op,
		const EwaldSitePolarizabilityBlocks &	site_p,
		const Eigen::VectorXd &	b,
		Index	max_iter,
		double	omega,
		Logger &	log,
		std::chrono::steady_clock::time_point	t_start,
		bool	match_legacy_first_step )

inline

Definition at line 287 of file ewaldsolvers.h.

◆ StringToEnum() [1/2]

L votca::xtp::StringToEnum ( char type )

Definition at line 37 of file basisset.cc.

◆ StringToEnum() [2/2]

L votca::xtp::StringToEnum ( const std::string & type )

Definition at line 30 of file basisset.cc.

◆ SymmetricEigen()

SymmetricEigenSystem votca::xtp::SymmetricEigen	(	const Eigen::MatrixXd &	A,
		bool	vectors = true )

With vectors = false only the eigenvalues are computed.

Definition at line 195 of file screening_kernels.cc.

◆ UPDATE_JOBS()

void votca::xtp::UPDATE_JOBS	(	const std::vector< Job > &	from,
		std::vector< Job > &	to,
		const std::string &	thisHost )

Definition at line 217 of file job.cc.

◆ WRITE_JOBS()

void votca::xtp::WRITE_JOBS	(	const std::vector< Job > &	jobs,
		const std::string &	job_file )

Definition at line 201 of file job.cc.

◆ XTP_HAS_MKL_OVERLOAD()

bool votca::xtp::XTP_HAS_MKL_OVERLOAD ( )

inline

Definition at line 44 of file eigen.h.

Namespaces

Classes

Typedefs

Enumerations

Functions

Detailed Description

Typedef Documentation

◆ AOMatrixDerivative

◆ CptLoc

◆ ExcitonUKSOperator_BTDA_B

◆ ExcitonUKSOperator_TDA

◆ Hd2Operator

◆ Hd2UKSOperator

◆ HdOperator

◆ HdUKSOperator

◆ HqpOperator

◆ HxOperator

◆ HxUKSOperator

◆ Lowdin

◆ MatrixLibInt

◆ Mulliken

◆ PolarMapper

◆ PolarSegment

◆ QMMapper

◆ QpUKSOperator

◆ SingletOperator_BTDA_B

◆ SingletOperator_TDA

◆ StaticMapper

◆ StaticSegment

◆ ThreeCenterDerivative

◆ Transposition

◆ TripletOperator_TDA

Enumeration Type Documentation

◆ CheckpointAccessLevel

◆ Estatic

◆ EwaldChargeState

◆ EwaldShape

◆ L

Function Documentation

◆ ApplyBSEExchange()

◆ ApplyBSEQuasiparticle()

◆ BuildFullBSEXRankedInitialGuess()

◆ CheckShellType()

◆ ComputeAO3cBlock()

◆ ComputeCoulombMetricDerivatives()

◆ ComputeKineticDerivatives()

◆ ComputeNuclearAttractionDerivatives()

◆ computeOneBodyIntegrals()

◆ ComputeOverlapDerivatives()

◆ ComputeThreeCenterDerivativeContraction()

◆ ComputeThreeCenterDerivatives()

◆ ComputeThreeCenterDerivativesForAtom()

◆ ComputeThreeCenterDerivativesMOTransformed()

◆ ComputeThreeCenterIntegrals()

◆ CptTable::addCol< std::string >()

◆ eeInteractor::ApplyInducedField< Estatic::noE_V >()

◆ eeInteractor::ApplyInducedField< Estatic::V >()

◆ eeInteractor::ApplyStaticField< PolarSegment, Estatic::noE_V >()

◆ eeInteractor::ApplyStaticField< PolarSegment, Estatic::V >()

◆ eeInteractor::ApplyStaticField< StaticSegment, Estatic::noE_V >()

◆ eeInteractor::ApplyStaticField< StaticSegment, Estatic::V >()

◆ EigenBackendDescription()

◆ EnumToString()

◆ EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::noE_V >()

◆ EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection< Estatic::V >()

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::noE_V >()

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< PolarSite, Estatic::V >()

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::noE_V >()

◆ EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection< StaticSite, Estatic::V >()

◆ EwaldRealSpaceInteractor::ApplyInducedField< Estatic::noE_V >()

◆ EwaldRealSpaceInteractor::ApplyInducedField< Estatic::V >()

◆ EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::noE_V >()

◆ EwaldRealSpaceInteractor::ApplyStaticField< PolarSite, Estatic::V >()

◆ EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::noE_V >()

◆ EwaldRealSpaceInteractor::ApplyStaticField< StaticSite, Estatic::V >()

◆ EwaldRealSpaceSum::AddFieldAt< Estatic::noE_V >()

◆ EwaldRealSpaceSum::AddFieldAt< Estatic::V >()

◆ EwaldRealSpaceSum::AddFieldAtMany< Estatic::noE_V >()

◆ EwaldRealSpaceSum::AddFieldAtMany< Estatic::V >()

◆ EwaldReciprocalSpaceSum::AddFieldAt< Estatic::noE_V >()