| ▼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 | |
