Class List

Here are the classes, structs, unions and interfaces with brief descriptions:

[detail level 1234]

▼NEigen
►Ninternal
Cgeneric_product_impl< votca::xtp::DipoleDipoleInteraction, Vtype, DenseShape, DenseShape, GemvProduct >
Cgeneric_product_impl< votca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB >, Mtype, DenseShape, DenseShape, GemmProduct >
Cgeneric_product_impl< votca::xtp::MatrixFreeOperator, Mtype, DenseShape, DenseShape, GemmProduct >
Ctraits< votca::xtp::DipoleDipoleInteraction >
Ctraits< votca::xtp::HamiltonianOperator< MatrixReplacementA, MatrixReplacementB > >
Ctraits< votca::xtp::MatrixFreeOperator >
▼Npyxtp
CXTPCalculators
CXTPTools
▼Nstd	STL namespace
Chash< votca::tools::Edge >
Chash< votca::tools::ReducedEdge >
▼Nvotca	Base class for all analysis tools
►Ncsg
CAnalysisTool
CBaseBead	Information about a base bead
CBead	Information about a bead
CBeadList
CBeadMap
CBeadMotif	Designed determine what kind of structure a beadstructure has
CBeadMotifConnector	Simple class for storing the connections between motifs and the underlying beads that are part of the connection
CBeadPair	A particle pair
►CBeadStructure	Designed to determine if the structure beads passed in
CBeadInfo	Small structure to help store bead info relevant to the structure
CBeadTriple	A triplet of tree Beads
CBondBead
CBondedStatistics	Class calculates data associated with bond interactions
CBoundaryCondition	Class keeps track of how the boundaries of the system are handled
CCGEngine	Coarse graining engine
►CCGMoleculeDef	Definition of a coarse grained molecule
Cbeaddef_t
CCGObserver	Observer class for analysis hook
►CCsgApplication
CWorker	Worker, derived from Thread, does the work
CCsgUnits	Class keeps track csgs default units, for when unit conversions are necessarry
CDLPOLYTopologyReader	Class for reading dlpoly topology files
CDLPOLYTrajectoryReader	Class for reading dlpoly trajectory and configuration files
CDLPOLYTrajectoryWriter	Class for writing dlpoly trajectory and configuration files
►CExclusionList
Cexclusion_t
CFileFormatFactory
CGMXTopologyReader	Reader for gromacs topology files
CGMXTrajectoryReader	Class for reading gromacs trajectory files
CGMXTrajectoryWriter
CGROReader	Reader for gro files
CGROWriter
CH5MDTrajectoryReader	Class for reading H5MD trajectory
CIAngle	Angle interaction
CIBond	Bond interaction
CIDihedral	Dihedral interaction
►CImc	Class to calculate distribution functions and cross correlations for inverse monte carlo
Cgroup_t	Struct to store collected information for groups (e.g. crosscorrelations)
Cinteraction_t	Struct to store collected information for interactions
Cpair_t
CWorker
CIMCNBSearchHandler
CInteraction	Base class for all interactions
CLAMMPSDataReader	Class for reading lammps data files
CLAMMPSDumpReader	Class for reading lammps dump files
CLAMMPSDumpWriter
CMap
CMap_Ellipsoid
►CMap_Sphere
Celement_t
CMolecule	Information about molecules
CMoleculeItem
CMotifDeconstructor_	This is an internal class meant to deconstruct bead motifs into their simple forms
►CNBList	Neighbour list class
CFunctor
CFunctorMember	Functor for member functions
CFunctorNonMember	Functor for non-member functions
►CNBList_3Body	Neighbour list class for 3 body interactions
CFunctor
CFunctorMember	Functor for member functions
CFunctorNonMember	Functor for non-member functions
►CNBListGrid
Ccell_t
►CNBListGrid_3Body
Ccell_t
CNematicOrder
COpenBox
COrthorhombicBox
CPairList
CPDBReader
CPDBWriter
CPotentialFunction
CPotentialFunctionCBSPL
CPotentialFunctionLJ126
CPotentialFunctionLJG
►CRDFCalculator	Class to calculate distribution functions and cross correlations for inverse monte carlo
Cgroup_t	Struct to store collected information for groups (e.g. crosscorrelations)
Cinteraction_t	Struct to store collected information for interactions
Cpair_t
CWorker
CResidue	Class for a residue
CStdAnalysis
CTabulatedPotential	Tabulated Potential calculates histograms of bead interactions
CTopology	Topology of the whole system
CTopologyMap
CTopologyReader
CTrajectoryReader	Trajectoryreader interface
CTrajectoryWriter
CTriclinicBox
CTripleList
CXMLBead
CXMLMolecule
CXMLTopologyReader
CXYZReader	Class for reading xyz files
CXYZWriter
►Ntools
►Ninternal
Ctype
CAkimaSpline	An Akima Spline Class
CApplication
CAverage
CCalculator	Base class for all calculators
CColor
CColorScheme
CColorSchemeBase
CCorrelate	Class to calculate correlations of values
CCrossCorrelate	Class to calculate cross correlations and autocorrelations
CcsDefault
CcsRGB
CCubicSpline	A cubic spline class
►CDataCollection	This class handles a set of arrays which can be identified by name tags
Carray	The array class, extends vector by a name tag
Cselection	Class for array selection
CEdge	Connects to vertices
CEdgeContainer	EdgeContainer is responsible for operations on groups of edges
CEigenSystem
CElements	Information about an element
Cglobals	Class to store global variables
CGraph
CGraph_BF_Visitor
CGraph_DF_Visitor
CGraphDistVisitor
CGraphNode	A graph node that will take a variety of different values
CGraphVisitor
►CHistogram	Class to generate histograms
Coptions_t
CHistogramNew	Class to generate histograms
CIdentity	Information about Identity
CLinSpline	A Linear Spline Class
CMutex
CName	Name object
CNDimVector	N-Dim Vector
CObjectFactory	Template class for object factory
COptionsHandler
CProperty	Class to manage program options with xml serialization functionality
CPropertyIOManipulator	Manipulates the format state of the output stream
CRandom
►CRangeParser	RangeParser
Cblock_t
Citerator
CReducedEdge	Connects two vertices, also stores the vertices between the endpoints
CReducedGraph	Contains a graph that consits of vertices with degree of 1 or greater than 3
CSpline	Spline Class
CStructureParameters	Provides a means to standardise the constructors of different classes
CTable	Class to store tables like rdfs, tabulated potentials, etc
CThread	Framework for threaded execution
CTokenizer	Break string into words
CUnitConverter	Class converts between different unit types
►Nxtp	Charge transport classes
►Ncheckpoint_utils
CInferDataType
CInferDataType< double >
CInferDataType< float >
CInferDataType< int >
CInferDataType< long int >
CInferDataType< std::string >
CInferDataType< unsigned >
CActiveDensityMatrix
CADIIS
CADIIS_costfunction
CAmplitudeIntegration
CAnderson	Anderson mixing as convergence acceleration in SCF/fixed point problems
CAOBasis	Container to hold Basisfunctions for all atoms
CAOCoulomb
CAODipole
CAOECP
►CAOGaussianPrimitive
Cdata
CAOKinetic
CAOMatrix
CAOMultipole
CAOOverlap
CAOPlanewave
CAOPotential
►CAOShell
CAOValues
CAOTransform
CAPDFT
►CAtom
Cdata
CAtomContainer
CAxA
CBasisSet
CBFGSTRM
►CBSE
CExpectationValues
CInteraction
Coptions
CBSE_OPERATOR
CBSE_Population
CBSECoupling	Evaluates electronic coupling elements
CBSEOperator_Options
CCalculatorfactory
CChargecarrier
CCheckpointFile
CCheckpointReader
CCheckpointWriter
CClassicalSegment
►CConvergenceAcc
Coptions
CCoupling
CCouplingBase	Base Class to derive DFT and BSE coupling from
CCptTable
CCubeFile_Writer
CCudaMatrix
CCudaMatrixBlock
CCudaMatrixTranspose
CCudaPipeline
►CDavidsonSolver	Use Davidson algorithm to solve A*V=E*V
CProjectedSpace
CRitzEigenPair
CDeltaQ_filter	ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of the molecule
CDensity2Gyration
CDensity_filter	Density_filter tracks states according to the difference of their density matrix to an earlier state
CDensityAnalysis
CDensityIntegration
CDFTcoupling	Evaluates electronic coupling elements
CDFTEngine	Electronic ground-state via Density-Functional Theory
CDftGwBse
CDiabatization
CDIIS
►CDipoleDipoleInteraction
CInnerIterator
CEAnalyze
CECPAOBasis	Container to hold ECPs for all atoms
CECPBasisSet
CECPElement
CECPGaussianPrimitive
CECPShell
►CeeInteractor	Mediates interaction between polar and static sites
CE_terms
CEInternal
CElement
CEnergy_terms
CEQM	Run DFT/GWBSE calculations
CERDiabatization
CERIs	Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals
CEsp2multipole
CEspfit
►CEulerMaclaurinGrid
Cmin_exp
CExcitonCoupling
CFCDDiabatization
CFilterFactory
CFunctionEvaluation
CGauss_Hermite_Quadrature
CGauss_Laguerre_Quadrature
CGauss_Legendre_Quadrature
CGauss_Legendre_Quadrature_Base
CGauss_modified_Legendre_Quadrature
CGaussianPrimitive
CGaussianQuadratureBase
CGaussianWriter
CGenCube
CGLink
CGMHDiabatization
CGNode
CGPUBenchmark
CGrid
CGridBox
CGridboxRange
►CGridContainers
CCartesian_gridpoint
Cradial_grid
Cspherical_grid
►CGW
Coptions
CQPFunc
CGWBSE	Electronic excitations from GW-BSE
CGWBSEEngine	Electronic Excitations via Density-Functional Theory
CGyrationtensor
CHamiltonianOperator
Chist
►ChuffmanTree
ChuffmanNode
CIAnalyze
CIEXCITON	Evaluates Transition Charge distributions classically
►CImaginaryAxisIntegration
Coptions
CIncrementalFockBuilder
CIndexParser
CIQM	DFT & GWBSE-based coupling elements
►CJob
CJobResult
CJobCalculator
CJobCalculatorfactory
CJobTopology
CKMCCalculator
CKMCLifetime
CKMCMultiple
CLebedevGrid
CLocalisation_filter	Localisation_filter tracks states according to how localised they are in a specific region
CLog2Mps
CLogBuffer
CLogger	Logger is used for thread-safe output of messages
CMapChecker
CMat_p_Energy
CMatrixFreeOperator
CMd2QmEngine
CMMRegion
CMol2Orb
CMolden
CMolPol
CNBO
CNeighborlist
CNewtonRapson	Newton Rapson rootfinder for 1d functions
►COpenMP_CUDA
CCPU_data
CDefaultReference
COptimiser_costfunction
COrb2Fchk
COrb2Mol
COrbitals	Container for molecular orbitals
COrbReorder
COrca
COscillatorStrength_filter	OscillatorStrength_filter tracks states according to their f-value only works for singlets
COverlap_filter	Overlap_filter tracks states according to their overlap with a previous state
CPairCalculator
►CParallelXJobCalc
CJobOperator
CPartialcharges
CPMLocalization
CPolarRegion
►CPolarSite	Class to represent Atom/Site in electrostatic+polarization
Cdata
CPopulationanalysis
►CPotentialIO
Cdata
CPPM
CProgObserver
►CQMAtom	Container for QM atoms
Cdata
CQMCalculator
CQMFragment
CQMMM	QM/MM with different regions around
CQMMolecule
CQMNBList
►CQMPackage
CMinimalMMCharge
CQMPackageFactory
►CQMPair
Cdata
CQMRegion
CQMState	Identifier for QMstates. Strings like S1 are converted into enum +zero indexed int
CQMStateCarrierStorage	Storage class for properties of QMStateTypes, which can be used in KMC
CQMStateType
CQMThread
CQMTool
CQMToolFactory
CQuadratureFactory
►CRate_Engine
CPairRates
CRegion
CRegular_Grid
►CRPA
Crpa_eigensolution
CSegId
CSegment
►CSegmentMapper
CFragInfo
CSeginfo
CShell
►CSigma_base
Coptions
CSigma_CDA
CSigma_Exact
CSigma_PPM
CSigmaFactory
CSpectrum
CStateApplication
CStateFilter_base	Base Class for statefilter
CStateSaver
CStateTracker	Tracks from a spectrum of states the state, which fullfills certain criteria
CStaticRegion
►CStaticSite	Class to represent Atom/Site in electrostatic
Cdata
CSymmetric_Matrix
CTCMatrix
CTCMatrix_dft
CTCMatrix_gwbse
CTimeStamp	Timestamp returns the current time as a string Example: cout << TimeStamp()
CTopology	Container for segments and box and atoms
CTransitionDensities	Generalized transition densities tools for different excited states
►CTrustRegion
CTrustRegionFunction
CVAverage
Cvc2index	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
CVxc_Functionals	Conversion of functional string into integer
CVxc_Grid
►CVxc_Potential
CXC_entry
CXtpApplication
CXTPDFT	Wrapper for the internal XTP DFT engine
CLog
CCG_IMC_solve	Solves linear system for IMCS
▼CCGForceMatching	Implements force matching algorithm using cubic spline basis set
CSplineInfo	Structure, which contains CubicSpline object with related parameters
CCGOrderParam
CCsgBoltzmann
CCsgDensityApp
CCsgDumpApp
CCsgFluctuations
CCsgMapApp
CCsgParallelTestApp
CCsgPartialRdfApp
CCsgRadiiApp
CCsgREupdate
CCsgREupdateWorker
CCsgStatApp
CCsgTestApp
CDLPTopolApp	Class for writing dlpoly topology files
CGmxTopolApp
CMyWorker
COrientCorrApp
CPotentialInfo
CRDFWorker
CTrajForce	Adds/subtracts forces from given atomistic trajectories
CVotcaProperty
CXtpMap
CXtpParallel
CXtpRun
CXtpTools