| ▼Nfmt | |
| Cformatter< occ::crystal::DimerIndex > | |
| Cformatter< occ::crystal::HKL > | |
| Cformatter< occ::qm::Shell > | |
| ▼Nnlohmann | |
| Cadl_serializer< occ::core::Dimer > | |
| Cadl_serializer< occ::crystal::Crystal > | |
| Cadl_serializer< occ::crystal::SpaceGroup > | |
| Cadl_serializer< occ::crystal::SymmetryOperation > | |
| ▼Nocc | |
| ►Ncg | |
| CContributionPair | |
| CCrystalGrowthResult | |
| CDimerResult | |
| CDimerSolventTerm | |
| CEnergyTotal | |
| CInteractionMapper | |
| CMoleculeResult | |
| CNeighborAtoms | |
| CNeighborContribution | |
| ►CSMDCalculator | |
| CResult | |
| CSMDSettings | |
| CSMDSolventSurfaces | |
| CSolvationContribution | |
| CSolventSurface | |
| CSolventSurfacePartitioner | |
| ►Ncore | Fundamental functionality for linear algebra, utilities, molecules and more |
| ►Ndiis | |
| CDIIS | |
| ►Ngraph | |
| CGraph | |
| CPeriodicEdge | Class representing and holding data for a graph edge in 3D periodic boundary conditions |
| CPeriodicVertex | Class representing and holding data for a graph vertex in 3D periodic boundary conditions |
| ►Nnumpy | |
| ►Nimpl | |
| Cis_complex | |
| Cis_complex< std::complex< T > > | |
| CNumpyArray | |
| ►Nopt | |
| CBracket1D | |
| CLineSearch | |
| CAtom | Class representing and holding data for an Atom in 3D space |
| CCombinations | Class to generate all possible combinations of a integers |
| CConditioningOrthogonalizerResult | |
| CDimer | Storage class for relevant information of a dimer (pair) of Molecule objects |
| CElasticTensor | Class for computation of properties based on an elasticity tensor |
| CElement | Utility class representing and holding data for a chemical element |
| CEnergyComponents | Storage class for components of energy, separated by the dot character |
| CFraction | Class representing and holding data a rational number i.e |
| CGenSqrtInvResult | |
| CInterpolator1D | Class for interpolating one-dimensional functions |
| CKalmanEstimator | |
| CMolecularPointGroup | Storage class for a point group describing a Molecule |
| CMolecule | Storage class for relevant information of a Molecule |
| CMultipole | Templated storage class for Multipole expansions |
| CPointCharge | |
| CProgressTracker | |
| CSymOp | Structure/utility class for a point group symmetry operation |
| CTerminalSize | |
| ►Ncrystal | Functionality related to periodic crystal structures, space groups, symmetry operations |
| CAsymmetricUnit | A class representing an asymmetric unit of a crystal structure |
| CCrystal | A class representing a crystal structure |
| CCrystalAtomRegion | A class representing a region of atoms in a crystal lattice |
| ►CCrystalDimers | A class representing the molecular dimers in a crystal lattice |
| CSymmetryRelatedDimer | |
| CCrystalSurfaceGenerationParameters | Parameters for crystal surface generation |
| CDimerIndex | Represents a pair of sites in a crystal structure |
| CDimerIndexHash | |
| CDimerMappingEdge | |
| CDimerMappingTable | Maps and manages symmetry relationships between dimers in a crystal |
| CDimerMappingVertex | |
| CHKL | A struct representing a lattice vector triplet (h, k, l) in a crystal lattice |
| CReciprocalAsymmetricUnit | |
| CSiteIndex | |
| CSiteIndexHash | |
| CSiteMappingEdge | |
| CSiteMappingTable | |
| CSiteMappingVertex | |
| CSpaceGroup | This class represents a space group |
| CSurface | Represents and analyzes a crystal surface defined by Miller indices |
| CSurfaceCutResult | Results from analyzing a crystal surface cut |
| CSymmetryDimerLabeller | |
| CSymmetryOperation | Class representing a 3D symmetry operation |
| CSymmetryOperationFormat | |
| CUnitCell | This class represents a unit cell of a crystal lattice |
| ►Ndescriptors | |
| ►CPromoleculeDensityShape | |
| CAtomInterpolator | |
| CInterpolatorParameters | |
| CSteinhardt | |
| ►Ndft | Functionality related to Kohn-Sham density functional theory |
| ►Ncosx | |
| CSemiNumericalExchange | |
| CAtomGrid | |
| ►CDensityFunctional | |
| CParams | |
| CResult | |
| CDFT | |
| CDFTMethod | |
| CFuncComponent | |
| CHirshfeldPartition | Class implementing Hirshfeld atomic charge analysis |
| CMethodDefinition | |
| CMolecularGrid | |
| CMolecularGridPoints | |
| ►CNonLocalCorrelationFunctional | |
| CParameters | |
| CResult | |
| CRadialGrid | |
| CRangeSeparatedParameters | |
| ►Ndisp | Dispersion corrections |
| CD4Dispersion | |
| ►Ndriver | |
| CAssignedEnergy | |
| CCEModelCrystalGrowthCalculator | |
| CCrystalGrowthCalculator | |
| CCrystalGrowthCalculatorOptions | |
| CXTBCrystalGrowthCalculator | |
| ►Ngeometry | Computational geometry functionality - marching cubes, Morton codes etc |
| ►Nmc | |
| ►Nimpl | |
| CEdge | |
| CEdgeHash | |
| Chas_batch_evaluate | |
| Chas_batch_evaluate< T, std::void_t< decltype(std::declval< T >().batch(std::declval< Eigen::Ref< const FMat3N > >(), std::declval< Eigen::Ref< FVec > >()))> > | |
| CLinearHashedMarchingCubes | |
| CMarchingCubes | |
| CFacet | |
| CIcosphereMesh | |
| ►CIndexCache | |
| CLayer | |
| CRow | |
| CLinearHashedOctree | |
| ►CMIndex | |
| CPosition | |
| CMIndexHash | |
| CVolumeGrid | |
| CWulffConstruction | |
| ►Ngto | Evaluation Gaussian-type orbitals, their derivatives etc |
| CGTOValues | |
| CMomenta | |
| CMomentaSpherical | |
| ►Ninteraction | Interactions energies including CrystalExplorer model energies |
| ►Ntransform | |
| CTransformResult | |
| CWavefunctionTransformer | |
| CCEEnergyComponents | |
| CCEEnergyModel | |
| CCEModelInteraction | |
| CCEMonomerCalculationParameters | |
| CCEParameterizedModel | |
| CEnergyModelBase | |
| CFileSystemPairEnergyStore | |
| CLatticeConvergenceSettings | |
| CLatticeEnergyCalculator | |
| CLatticeEnergyResult | |
| CMemoryPairEnergyStore | |
| ►CPairEnergy | |
| CMonomer | |
| CPairEnergyStore | |
| CPairEnergyStoreBase | |
| CWolfParameters | |
| CWolfSum | |
| CXTBEnergyModel | |
| ►Nio | File input and output module including reading wavefunction files |
| ►Ncrystalgrower | |
| CNetWriter | |
| CStructureWriter | |
| ►Nimpl | |
| CFchkScalarWriter | |
| CFchkVectorWriter | |
| ►Nkmcpp | |
| CInputWriter | |
| CAdpData | |
| CAtomData | |
| CBasisSetInput | |
| CBeckeGridSettings | |
| CCellData | |
| CCifParser | |
| ►CColumnConfiguration | |
| CBorder | |
| CCrystalInput | |
| CCube | |
| CDftbGenFormat | |
| CDispersionCorrectionInput | |
| CDriverInput | |
| CECPShell | |
| CElectronInput | |
| CElectronShell | |
| CElementBasis | |
| CEngradReader | |
| ►CFchkReader | |
| CFchkBasis | |
| CFchkWriter | |
| CGaussianInputFile | |
| CGeometryInput | |
| ►CGMFWriter | |
| CFacet | |
| CIsosurfaceInput | |
| CJsonBasis | |
| CJsonBasisReader | |
| CJsonWavefunctionReader | |
| CJsonWavefunctionWriter | |
| CMethodInput | |
| CMoldenReader | |
| COccInput | |
| COrcaJSONReader | |
| COutputInput | |
| CPairInput | |
| CPointChargeFileReader | |
| CQCSchemaBond | |
| CQCSchemaInput | |
| CQCSchemaModel | |
| CQCSchemaReader | |
| CQCSchemaTopology | |
| CReferenceData | |
| ►CRowConfiguration | |
| CBorder | |
| CRuntimeInput | |
| CSolventInput | |
| CSymmetryData | |
| CTable | |
| CXyzFileReader | |
| ►Nisosurface | |
| CAtomInterpolator | |
| CAxisAlignedBoundingBox | |
| CBatchFunctor | |
| CDeformationDensityFunctor | |
| CElectricPotentialFunctor | |
| CElectricPotentialFunctorPC | |
| CElectronDensityFunctor | |
| CExpFunc | |
| CGenericStockholderWeightFunctor | |
| CInterpolatorParams | |
| CIsosurface | |
| CIsosurfaceCalculator | |
| CIsosurfaceGenerationParameters | |
| CIsosurfaceProperties | |
| CLogSumExpFunctor | |
| CMCDeformationDensityFunctor | |
| CMCElectricPotentialFunctor | |
| CMCElectronDensityFunctor | |
| CMCPromoleculeDensityFunctor | |
| COrbitalIndex | |
| CRadiusMetric | |
| CRInvFunc | |
| CStockholderWeightFunctor | |
| CSurfaceCurvature | |
| CVoidSurfaceFunctor | |
| CVolumeGridFunctor | |
| ►Nmain | Main module for functionaliity related to single point energies etc |
| ►Npfimpl | |
| CAtomInterpolator | |
| CInterpolatorParams | |
| CCGConfig | |
| CCrystalSurfaceEnergies | |
| CCubeConfig | |
| CDeformationDensityFunctor | |
| CDescribeConfig | |
| CDimerGenerationSettings | |
| CEEQEspFunctor | |
| CElasticSettings | |
| CElectronDensityFunctor | |
| CEspFunctor | |
| CFacetEnergies | |
| CIsosurfaceConfig | |
| CMultiplicityValidator | |
| COccPairInput | |
| CPromolDensityFunctor | |
| CSpinorbitalKindValidator | |
| CSurfaceCutsConfig | |
| CXCDensityFunctor | |
| ►Nqm | Quantum mechanics/quantum chemistry functionality including Hartree-Fock and more |
| ►Ncint | |
| ►Nimpl | |
| CAtomInfo | |
| CBasisInfo | |
| CIntegralEnvironment | |
| COptimizer | |
| CAOBasis | |
| CCDIIS | |
| CEDIIS | |
| CEnergy | |
| CGradientEvaluator | |
| CHartreeFock | |
| ►CIntegralEngine | |
| CIntegralResult | |
| CIntegralEngineDF | |
| CJKPair | |
| CJKTriple | |
| CMolecularOrbitals | |
| COniom | |
| COrbitalSmearing | |
| CSCF | |
| CSCFContext | |
| CSCFConvergenceSettings | |
| CSCFMethodBase | |
| CShell | |
| CWavefunction | |
| ►Nsht | Spherical harmonic transforms |
| CAssocLegendreP | |
| CSHT | |
| CSphericalHarmonics | |
| ►Nslater | Evaluation of Slater-type orbitals, their derivatives etc |
| CAtomInterpolator | |
| CBasis | |
| CInterpolatorParams | |
| CPromoleculeDensity | |
| CShell | |
| CStockholderWeight | |
| ►Nsolvent | Solvation models for correction of QM methods (implicit only for now) |
| ►Nsurface | |
| CSurface | |
| CContinuumSolvationModel | |
| ►CCOSMO | |
| CResult | |
| CSMDSolventParameters | |
| CSolvationCorrectedProcedure | |
| ►Ntiming | Routines for global timers, timers of sections and more |
| CStopWatch | |
| ►Nxdm | |
| ►CXDM | |
| CParameters | |
| CXDMAtomList | |
| ►Nxtb | |
| CTbliteCalculator | |
| CXTBCalculator | |
| CMatTriple | |
| ▼Nquickhull | |
| CConvexHull | |
| CDiagnosticsData | |
| ►CHalfEdgeMesh | |
| CFace | |
| CHalfEdge | |
| ►CMeshBuilder | |
| CFace | |
| CHalfEdge | |
| CPlane | |
| CPool | |
| CQuickHull | |
| CRay | |
| ▼Ntinyply | |
| CBuffer | |
| CPlyData | |
| CPlyElement | |
| CPlyFile | |
| CPlyProperty | |
| CPropertyInfo | |
1.9.8