Charge transport classes. More...

Namespaces
namespace	Cart

namespace	checkpoint_utils

namespace	OPENMP

Classes
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	AOCoulomb

class	AODipole

class	AOECP

class	AOGaussianPrimitive

class	AOKinetic

class	AOMatrix

class	AOMultipole

class	AOOverlap

class	AOPlanewave

class	AOPotential

class	AOShell

class	AOTransform

class	APDFT

class	Atom

class	AtomContainer

class	AxA

class	BasisSet

class	BFGSTRM

class	BSE

class	BSE_OPERATOR

struct	BSE_Population

class	BSECoupling
	Evaluates electronic coupling elements. More...

struct	BSEOperator_Options

class	Calculatorfactory

class	Chargecarrier

class	CheckpointFile

class	CheckpointReader

class	CheckpointWriter

class	ClassicalSegment

class	ConvergenceAcc

class	Coupling

class	CouplingBase
	Base Class to derive DFT and BSE coupling from. More...

class	CptTable

class	CubeFile_Writer

class	CudaMatrix

class	CudaMatrixBlock

class	CudaMatrixTranspose

class	CudaPipeline

class	DavidsonSolver
	Use Davidson algorithm to solve AV=EV. More...

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	Density2Gyration

class	Density_filter
	density_filter tracks states according to the difference of their density matrix to an earlier state More...

class	DensityAnalysis

class	DensityIntegration

class	DFTcoupling
	Evaluates electronic coupling elements. More...

class	DFTEngine
	Electronic ground-state via Density-Functional Theory. More...

class	DftGwBse

class	Diabatization

class	DIIS

class	DipoleDipoleInteraction

class	EAnalyze

class	ECPAOBasis
	Container to hold ECPs for all atoms. More...

class	ECPBasisSet

class	ECPElement

class	ECPGaussianPrimitive

class	ECPShell

class	eeInteractor
	Mediates interaction between polar and static sites. More...

class	EInternal

class	Element

class	Energy_terms

class	EQM
	Run DFT/GWBSE calculations. More...

class	ERDiabatization

class	ERIs
	Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals. More...

class	Esp2multipole

class	Espfit

class	EulerMaclaurinGrid

class	ExcitonCoupling

class	FCDDiabatization

class	FilterFactory

class	FunctionEvaluation

class	Gauss_Hermite_Quadrature

class	Gauss_Laguerre_Quadrature

class	Gauss_Legendre_Quadrature

class	Gauss_Legendre_Quadrature_Base

class	Gauss_modified_Legendre_Quadrature

class	GaussianPrimitive

class	GaussianQuadratureBase

class	GaussianWriter

class	GenCube

class	GLink

class	GMHDiabatization

class	GNode

class	GPUBenchmark

class	Grid

class	GridBox

struct	GridboxRange

class	GridContainers

class	GW

class	GWBSE
	Electronic excitations from GW-BSE. More...

class	GWBSEEngine
	Electronic Excitations via Density-Functional Theory. More...

struct	Gyrationtensor

class	HamiltonianOperator

class	hist

class	huffmanTree

class	IAnalyze

class	IEXCITON
	Evaluates Transition Charge distributions classically. More...

class	ImaginaryAxisIntegration

class	IncrementalFockBuilder

class	IndexParser

class	IQM
	DFT & GWBSE-based coupling elements. More...

class	Job

class	JobCalculator

class	JobCalculatorfactory

class	JobTopology

class	KMCCalculator

class	KMCLifetime

class	KMCMultiple

class	LebedevGrid

class	Localisation_filter
	Localisation_filter tracks states according to how localised they are in a specific region. More...

class	Log2Mps

class	LogBuffer

class	Logger
	Logger is used for thread-safe output of messages. More...

class	MapChecker

class	Mat_p_Energy

class	MatrixFreeOperator

class	Md2QmEngine

class	MMRegion

class	Mol2Orb

class	Molden

class	MolPol

class	NBO

class	Neighborlist

class	NewtonRapson
	Newton Rapson rootfinder for 1d functions. More...

class	OpenMP_CUDA

class	Optimiser_costfunction

class	Orb2Fchk

class	Orb2Mol

class	Orbitals
	container for molecular orbitals More...

class	OrbReorder

class	Orca

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	PairCalculator

class	ParallelXJobCalc

class	Partialcharges

class	PMLocalization

class	PolarRegion

class	PolarSite
	Class to represent Atom/Site in electrostatic+polarization. More...

class	Populationanalysis

class	PotentialIO

class	PPM

class	ProgObserver

class	QMAtom
	container for QM atoms More...

class	QMCalculator

class	QMFragment

class	QMMM
	QM/MM with different regions around. More...

class	QMMolecule

class	QMNBList

class	QMPackage

class	QMPackageFactory

class	QMPair

class	QMRegion

class	QMState
	Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int. More...

class	QMStateCarrierStorage
	Storage class for properties of QMStateTypes, which can be used in KMC. More...

class	QMStateType

class	QMThread

class	QMTool

class	QMToolFactory

class	QuadratureFactory

class	Rate_Engine

class	Region

class	Regular_Grid

class	RPA

class	SegId

class	Segment

class	SegmentMapper

class	Shell

class	Sigma_base

class	Sigma_CDA

class	Sigma_Exact

class	Sigma_PPM

class	SigmaFactory

class	Spectrum

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	Symmetric_Matrix

class	TCMatrix

class	TCMatrix_dft

class	TCMatrix_gwbse

class	TimeStamp
	Timestamp returns the current time as a string Example: cout << TimeStamp() More...

class	Topology
	Container for segments and box and atoms. More...

class	TransitionDensities
	Generalized transition densities tools for different excited states. More...

class	TrustRegion

class	VAverage

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	XTPDFT
	Wrapper for the internal XTP DFT engine. More...

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

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

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 }

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)

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

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

void	checkCuda (cudaError_t result)

void	checkCublas (cublasStatus_t result)

std::string	cudaGetErrorEnum (cublasStatus_t error)

Index	count_available_gpus ()

template<class M >
std::string	OutputDimension (const M &mat)

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

bool	XTP_HAS_MKL_OVERLOAD ()

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)

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::ostream &	operator<< (std::ostream &out, const CudaMatrix &m)

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<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)

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

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

std::pair< double, double >	CalcStatistics (const std::vector< double > &v)

template<class T >
tools::Property	RunPart (T &&payload, const std::string &name, Index repetitions)

Detailed Description

Charge transport classes.

Classes used for charge and exciton transport simulations

Typedef Documentation

◆ CptLoc

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

Definition at line 35 of file checkpoint_utils.h.

◆ Hd2Operator

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

Definition at line 87 of file bse_operator.h.

◆ HdOperator

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

Definition at line 86 of file bse_operator.h.

◆ HqpOperator

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

Definition at line 84 of file bse_operator.h.

◆ HxOperator

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

Definition at line 85 of file bse_operator.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 138 of file segmentmapper.h.

◆ PolarSegment

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

Definition at line 60 of file classicalsegment.h.

◆ QMMapper

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

Definition at line 136 of file segmentmapper.h.

◆ SingletOperator_BTDA_B

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

Definition at line 82 of file bse_operator.h.

◆ SingletOperator_TDA

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

Definition at line 35 of file bse.h.

◆ StaticMapper

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

Definition at line 137 of file segmentmapper.h.

◆ StaticSegment

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

Definition at line 61 of file classicalsegment.h.

◆ 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 36 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.

◆ 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

◆ CalcStatistics()

std::pair< double, double > votca::xtp::CalcStatistics ( const std::vector< double > & v )

Definition at line 45 of file gpu_benchmark.cc.

◆ checkCublas()

void votca::xtp::checkCublas ( cublasStatus_t result )

Definition at line 32 of file cudamatrix.cc.

◆ checkCuda()

void votca::xtp::checkCuda ( cudaError_t result )

Definition at line 25 of file cudamatrix.cc.

◆ 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 540 of file libint2_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 95 of file libint2_calls.cc.

◆ count_available_gpus()

Index votca::xtp::count_available_gpus ( )

Definition at line 65 of file cudamatrix.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 214 of file checkpointtable.h.

◆ cudaGetErrorEnum()

std::string votca::xtp::cudaGetErrorEnum ( cublasStatus_t error )

Definition at line 39 of file cudamatrix.cc.

◆ 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

◆ EnumToString()

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

Definition at line 60 of file basisset.cc.

◆ ExpValue() [1/2]

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

Definition at line 405 of file bse.cc.

◆ ExpValue() [2/2]

template<class OP >

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

Definition at line 401 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 211 of file bsecoupling.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.

◆ LOAD_JOBS()

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

Definition at line 184 of file job.cc.

◆ ModifyRegionOptionsFromJobFileRegion()

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

Definition at line 52 of file jobtopology.cc.

◆ 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<<() [1/15]

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

Definition at line 189 of file aobasis.cc.

◆ operator<<() [2/15]

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

Definition at line 306 of file aoshell.cc.

◆ operator<<() [3/15]

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

Definition at line 242 of file basisset.cc.

◆ operator<<() [4/15]

std::ostream & votca::xtp::operator<<	(	std::ostream &	out,
		const CudaMatrix &	m )

Definition at line 115 of file cudamatrix.cc.

◆ operator<<() [5/15]

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

Definition at line 208 of file ecpaobasis.cc.

◆ operator<<() [6/15]

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

Definition at line 121 of file ecpbasisset.cc.

◆ operator<<() [7/15]

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

Definition at line 112 of file ecpbasisset.cc.

◆ operator<<() [8/15]

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

Definition at line 100 of file ecpbasisset.cc.

◆ operator<<() [9/15]

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

Definition at line 234 of file basisset.cc.

◆ operator<<() [10/15]

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

Definition at line 196 of file ecpaobasis.cc.

◆ operator<<() [11/15]

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

Definition at line 45 of file aoecp.cc.

◆ operator<<() [12/15]

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

Definition at line 26 of file rate_engine.cc.

◆ operator<<() [13/15]

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

Definition at line 222 of file basisset.cc.

◆ operator<<() [14/15]

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

Definition at line 40 of file symmetric_matrix.cc.

◆ operator<<() [15/15]

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

Definition at line 43 of file checkpoint.cc.

◆ OutputDimension()

template<class M >

std::string votca::xtp::OutputDimension ( const M & mat )

Definition at line 53 of file cudamatrix.h.

◆ RunPart()

template<class T >

tools::Property votca::xtp::RunPart	(	T &&	payload,
		const std::string &	name,
		Index	repetitions )

Definition at line 53 of file gpu_benchmark.cc.

◆ 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.

◆ UPDATE_JOBS()

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

Definition at line 215 of file job.cc.

◆ WRITE_JOBS()

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

Definition at line 199 of file job.cc.

◆ XTP_HAS_MKL_OVERLOAD()

bool votca::xtp::XTP_HAS_MKL_OVERLOAD ( )