| ►Nboost | |
| ►Nproperty_tree | |
| Ccustomize_stream< Ch, Traits, E *, void > | |
| ►Nlibintx | |
| ►Ncuda | |
| ►Nmadness | |
| ►Narchive | |
| Carchive_array | |
| CArchiveLoadImpl | |
| CArchiveSerializeImpl< Archive, libint2::Shell > | |
| CArchiveSerializeImpl< Archive, libint2::Shell::Contraction > | |
| CArchiveStoreImpl | |
| ►Nmpqc | The top-level namespace for all Massively Parallel Quantum Chemistry package |
| ►Ncc | |
| CDIISSolver | |
| CSolver | |
| ►Nconstants | |
| Ccodata_2006 | |
| Ccodata_2010 | The 2010 CODATA revision |
| Ccodata_2014 | The 2014 CODATA revision |
| Ccodata_2018 | The 2018 CODATA revision |
| Cmpqc2 | |
| ►Ncuda | |
| CCUDA_VISIBLE_DEVICES | |
| ►Ndetail | |
| CAbsMaxCompare | |
| CAbsMaxNIndexReduction | |
| CAbsMaxNReduction | |
| CAbsMaxPairCompare | |
| Cappend_count | Transforms strings by appending string representation of an integral counter |
| CBacktrace | |
| CException | |
| CForceLink | This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables |
| CForceLinkBase | |
| CFundamentalConstants | |
| Chas_provider | Has_provider<T>::value is true if T::Provider is a valid type |
| Cidentity | Identity transform for strings |
| Cinit_list_ctor | Class to help make_shared_from_list work |
| Cinit_list_ctor< Molecule > | |
| Cis_const_iterator_range | |
| Cconditional_t< false, is_const_iterator_range_helper< decltype(cbegin(std::declval< const T & >())), decltype(cend(std::declval< const T & >())) >, void >> | |
| Cis_const_iterator_range_helper | |
| Cmake_list_error | |
| CMaxNIndexReduction | |
| CMaxNReduction | |
| CMaxPairCompare | |
| CPairApproxUnique | |
| CProviderBase | Utility class to support runtime casting to property providers |
| Cregister_keyval_ctor | |
| Cscalar_type | |
| Cscalar_type< double > | |
| Cscalar_type< float > | |
| Cscalar_type< std::complex< T > > | |
| CShapeTracker | |
| CSubTreeKeyVal | |
| Cvirt_base_of_enable_shared_from_this | Helper class for mpqc::enable_shared_from_this |
| ►Nlcao | |
| ►Ncc | |
| ►Ndetail | |
| CR1SquaredNormReductionOp | |
| CR2SquaredNormReductionOp | |
| CCC2 | |
| CCCSD | |
| CCCSD_T | CCSD_T class that compute CCSD(T) triple calculation |
| CCCSD_T_Reduce | |
| CCCSD_T_ReduceSymm | |
| CCCSDT | |
| CEAPred | |
| CEEPred | |
| CEOM_CCSD | Implements closed-shell EOM-EE-CCSD |
| CEOM_EA_CCSD | |
| CEOM_IP_CCSD | |
| CGammaPointCCSD | |
| CIntegrals | |
| CIntermediates | |
| CIPPred | Preconditioner for EOM-IP-CCSD, approximate the diagonal of H matrix |
| CJacobiDIISSolver | |
| CPNOEEPred | PNO preconditioner for EOM-EE-CCSD |
| CPNOSolver | |
| CReduceBase | |
| CResidual | |
| CResidual< CCSD< Tile, Policy > > | |
| CResidual< CCSDT< Tile, Policy > > | |
| CStateAveragePNOEEPred | |
| CStateMergedPNOEEPred | |
| CStateSpecificPNOEEPred | State Specific PNO preconditioner for EOM-CCSD |
| ►Nci | |
| ►Ndetail | |
| CIndexSort | |
| CCIS | |
| CsCI | |
| ►Ndetail | |
| CAttributeTag | |
| CEROrbitalSpreadMinimizer | Finds a stationary point of the Edmiston-Ruedenberg objective function |
| CFBOrbitalSpreadMinimizer | Finds a stationary point of the Foster-Boys objective function |
| CMp2Amp | |
| CMp2Energy | |
| COrbitalSpreadMinimizer | Abstract orbital spread minimizer |
| CPMOrbitalSpreadMinimizer | Finds a stationary point of the Pipek-Mezey objective function |
| CScfCorrection | |
| ►Nf12 | |
| CF12PairEnergyReductor | Tile reductor that computes pair contributions to the F12 energy |
| CGTGParams | |
| ►Ngaussian | |
| ►Ndetail | |
| CIntegralProfile | Keeps profile of integral evaluation |
| CAOFactory | Gaussian AO integral factory using ab initio Hamiltonian |
| CAtomicBasis | |
| ►CBasis | |
| CFactory | Factory is a ctor helper |
| CBasisData | |
| CBasisPairData | |
| CDFTaskGemm | |
| CDirectDFIntegralBuilder | |
| CDirectIntegralBuilder | |
| CFMMShellData | This holds shell-specific data relevant to FMM and related methods |
| CFMMShellPairData | This holds shell-pair-specific data relevant to FMM and related methods |
| CGaussianFactory | |
| CIntegralBuilder | Builds integrals from an array of bases and an integral engine pool |
| CQ2Matrix | Class which holds shell set information for screening |
| CQQRScreen | Implements QQR screener for shell-sets of integrals |
| CSchwarzScreen | Class for Schwarz based screening |
| CShellData | Aggregate of the Libint2 and SQVl shell data |
| CShellPairData | Aggregate of the Libint2 and SQVl shell-pair data |
| CSQVlScreen | Implements SQVlScreen screener for shell-sets of (0|12) integrals |
| CSQVlShellData | This holds shell-specific data relevant to the SVQ(l) integral estimator described in DOI 10.1063/1.4917519 |
| CSQVlShellPairData | This holds shell-specific data relevant to the SVQ(l) integral estimator described in DOI 10.1063/1.4917519 |
| ►Nmodel | |
| CAOFactory | |
| ►Npbc | Import the gaussian::utility namespace into the pbc::gaussian namespace |
| ►Ndetail | |
| CPMzOrbitalLocalizationGradient | Finds a stationary point of the PM objective function for periodic systems |
| CzOrbitalLocalizationGradient | Abstract periodic orbital gradient |
| ►Ngaussian | |
| ►Ndetail | |
| CAOFactoryBase | |
| CAOFactory | Bloch-AO Integral Factory |
| CAOFactory | Implementation base for AOFactory |
| CCadfKBuilder | |
| CCadfKzRHF | CadfKzRHF uses four-center-J for coulomb and CADF-K for exchange |
| CDfJBuilder | Computes Coulomb matrix using multipole-conserved DF-J approach |
| CDfJCadfKzRHF | DfJCadfKzRHF uses DF-J for coulomb and CADF-K for exchange |
| CDfJzRHF | DfJzRHF class uses multipole-conserving density fitting for Coulomb and 4-center-K for exchange |
| CDirectFockBuilder | |
| CFockBuilder | |
| CFockBuilderImpl | Pbc::MaJFockBuilder is an implementation of pbc::FockBuilder with multipole-accelerated 4-center Coulomb and 4-center exchange. For Coulomb, multipole approximation is used in Crystal Far Field. The builders for near-field Coulomb and exchange are customizable |
| CGammaLCAOFactory | LCAO Integral Factory specialized for gamma-point PBC |
| CMaDfJCadfKzRHF | MaDfJCadfKzRHF uses MA-DF-J for coulomb and CADF-K for exchange |
| CMaDfJzRHF | MaDfJzRHF uses MA-DF-J for coulomb and four-center-K for exchange |
| CMaJCadfKzRHF | MAJCADFK uses four-center-J (CNF) and MA (CFF) for Coulomb and CADF-K for exchange |
| CMaJzRHF | MaJzRHF uses MA for Coulomb CFF and four-center-JK for Coulomb and exchange CNF |
| CNonLinearConjGradient | Implements non-linear conjugate gradient for a given gradient expression |
| CPMzLocalizer | Performs Pipek-Mezey localization |
| CReferenceFockBuilder | |
| ►CSD | Abstract single-determinant wavefunction under open and periodic boundary conditions |
| CImpl | Single-determinant wavefunction under open and periodic boundary conditions |
| CThreeCenterContractionBuilder | |
| CTwoCenterBuilder | |
| CzRHF | ZRHF class uses reference Fock builder |
| ►Npno | |
| CMatrixGetter | |
| CMP2Solver | The PNO MP2 energy solver |
| CPair | |
| CPNOBuilder | |
| CPNODataTile | |
| CAOFactory | Abstract AO integral factory |
| CAOWavefunction | AOWavefunction is a Wavefunction with an gaussian::AOFactory |
| CCABSSingles | |
| CCadfFockBuilder | |
| CCCSD_F12 | |
| CCCSD_PNO | CCSD_PNO class |
| CCCSD_T_F12 | CCSD(T)F12 class |
| CClrDfJCadfKFockBuilder | |
| CClrDfJCadfKRHF | |
| CDBGF2F12 | Dual Basis GF2F12 class keyval name for this class DBGF2F12 |
| CDBRMP2 | Dual basis MP2 method for closed shell system |
| ►CDecoratedOrbitalSpace | OrbitalSpace where each orbital in addition to irrep has additional attributes |
| CProvider | |
| CDensityBuilder | Computes new density and orbitals from a Fock matrix |
| CDFDBRMP2 | |
| CDFDBRMP2F12 | Dual Basis MP2F12 method for closed shell with DF |
| CDFFockBuilder | |
| CDFJ4cKBuilder | |
| CDfJCadfKRHF | |
| CDfJRHF | |
| CDfRHF | |
| CDFRMP2 | MP2 class for closed-shell system with density fitting |
| CDFRMP2F12 | MP2F12 method for closed shell with DF |
| CDirectDfRHF | |
| CDirectFockBuilder | |
| CDirectRHF | |
| CEffectiveFockBuilder | |
| CERLocalizer | Performs Edmiston-Ruedenberg localization |
| CESolveDensityBuilder | Computes new density and orbitals from a Fock matrix using an eigensolver |
| CExactKDiagonalBuilder | |
| CFactory | Abstract integral factory |
| CFBLocalizer | |
| CFockBuilder | |
| CGammaPointMP2 | |
| CGF2F12 | GF2F12 class keyval name for this class GF2F12 |
| CIdentityEffectiveFockBuilder | |
| CJacobiOrbitalLocalizer | Implements Jacobi-based spread minimizer |
| CJKFockBuilder | |
| CKSFockBuilder | |
| CLCAOFactory | Molecule Integral computation class This class computes molecular integrals using a Formula object |
| CLCAOWavefunction | LCAOWavefunction is a Wavefunction with an LCAOFactory |
| CMullikenPopulationAnalysis | Implements Mulliken population analysis |
| COrbitalIndex | OrbitalIndex denotes a LCAO or AO index space |
| COrbitalLocalizer | Localizes orbitals using LCAO-specific info (e.g. AO-basis operators) |
| COrbitalRegistry | Map OrbitalIndex to Value object |
| ►COrbitalSpace | OrbitalSpace represents a set of LCAO |
| CProvider | |
| COrbitalSpaceRegistry | OrbitalSpaceRegistry is an OrbitalRegistry that maps OrbitalIndex to OrbitalSpace class |
| CPaoPnoRMP2 | PNO MP2 in PAO basis (with OSV as optional intermediate basis) |
| CPeriodicWavefunction | PeriodicAOWavefunction is a Wavefunction with a pbc::gaussian::AOFactory |
| CPMLocalizer | Performs Pipek-Mezey localization |
| CPopulationAnalysis | Performs population analysis on a set of LCAOs |
| CPurificationDensityBuilder | Computes new density matrix and orbitals from a Fock matrix by purification |
| CReferenceFockBuilder | |
| CRHF | |
| CRLaplaceMP2 | Laplace MP2 class for closed-shell system |
| CRMP2 | MP2 class for closed-shell system |
| CRMP2F12 | MP2F12 method for closed shell |
| CRoothaanEffectiveFockBuilder | |
| CRRQRLocalizer | |
| CScreener | Base class for screeners will never skip any integrals |
| CSD | General Single-Determinant Wavefunction |
| CThresholdedScreener | ThresholdedScreener is a Screener equipped with a (mutable) real threshold |
| CWavefunction | |
| CWavefunctionWorld | Specialization of mpqc::WavefunctionWorld to the LCAO case |
| CXCFockBuilder | |
| CzOrbitalLocalizer | |
| ►Nlibintx | |
| CDFJEngine | Uses LibintX to compute Coulomb potential in Gaussian basis via DF |
| CScreening | Controls screening of 3-center 2-e integrals evaluated by LibintX |
| ►Nmath | |
| ►Nclustering | |
| CKmeans | Kmeans is a class that performs k-means clustering |
| ►Ndetail | |
| CFitCheck | |
| Clow_rank_gemm | |
| Clow_rank_gemm< 1ul, 2ul, 1ul > | |
| Clow_rank_gemm< 1ul, 3ul, 2ul > | |
| Clow_rank_gemm< 2ul, 2ul, 2ul > | |
| Clow_rank_gemm< 2ul, 3ul, 1ul > | |
| Clow_rank_gemm< 2ul, 3ul, 3ul > | |
| Clow_rank_gemm< 3ul, 2ul, 3ul > | |
| Clow_rank_gemm< 3ul, 3ul, 2ul > | |
| CTileModel | |
| CTupleCanonicalizer | |
| CTupleCanonicalizer< PetiteList::Symmetry::a_bb > | |
| CTupleCanonicalizer< PetiteList::Symmetry::aa > | |
| CTupleCanonicalizer< PetiteList::Symmetry::aa_aa > | |
| CTupleCanonicalizer< PetiteList::Symmetry::aa_bb > | |
| CTupleCanonicalizer< PetiteList::Symmetry::ab_ab > | |
| CTupleCanonicalizer< PetiteList::Symmetry::e > | |
| ►Ngroups | |
| CIrrep | |
| CIrrepTable | |
| CSupercellTranslationGroup | SupercellTranslationGroup is a discrete group of translations of a lattice |
| ►CZ1 | Z1 is the trivial group |
| CIrrep | |
| CIrrepTable | |
| Ccompress | |
| CCP3 | Computes 3-way CP decomposition of a order-3 tensor |
| CDavidsonDiag | Davidson Algorithm |
| CDavidsonDiagPred | |
| CDecomposedTensor | |
| CDecompToTaTensor | |
| CDIIS | Factory for creating DIIS objects |
| CFiniteDifferenceDerivative | Computes finite-difference approximation to function derivatives |
| CFunction | Function maps Parameters to a Value |
| CFunctionVisitorBase | |
| ►CGroup | Group is an abstract discrete group |
| CIrrep | Irreducible representation of Group |
| CIrrepTable | Table of irreducible representations for Group |
| Cmat_to_tile< TA::Tile< DecomposedTensor< T > > > | |
| Cmat_to_tile< Tile, std::enable_if_t< TA::detail::is_contiguous_tensor_v< Tile > > > | |
| COptimizer | It is itself a Function, namely Function<Params, std::tuple<>> |
| Cpair_accumulator | |
| Cpair_smasher | |
| CPetiteList | A helper class for symmetric tensor algebra |
| CQuasiNewtonOptimizer | It is itself a Function, namely Function<Params, OptimizerParams> |
| CSingleStateDavidsonDiag | |
| CSymmPetiteList | |
| CTaToDecompTensor | |
| CTaylorExpansionCoefficients | N-th order Taylor expansion of a function of K variables |
| CTaylorExpansionFunction | |
| CTile | |
| CVectorCluster | |
| ►Nmeta | |
| Cis_stdarray | |
| Cis_stdarray< std::array< T, N > > | |
| Cis_string | |
| Cis_string< FermionOccupationBlockString > | |
| Cis_string< FermionOccupationDBitString > | |
| Cis_string< FermionOccupationNBitString< Ns > > | |
| Ctype_printer | |
| ►Nmolecule | |
| ►Npbc | |
| ►Ndetail | |
| CBasisPairInfo | Class to hold information for basis shell pairs, including total number of shell pairs, extents (radii) and centers of shell pairs, etc |
| ►Nma | |
| Cis_multipole_moments | |
| Cis_multipole_moments< MultipoleMoments< T, Type, LMAX > > | |
| ►CMA_CFFLatticeSum | This class computes the contribution to the Coulomb lattice sum from unit cells in Crystal Far Field (CFF) using multipole approximation |
| CLMPair | |
| CMSet | Container of values for each m for a given L |
| CMultipoleMoments | Spherical multipole moments |
| Crebind | |
| Crebind< MultipoleMoments< Source, Type, LMAX >, Target > | |
| Crebind< std::array< Source, Size >, Target > | |
| ►Npure | |
| COrthTraceResettingPurifier | |
| ►Npython | |
| ►Nfactory | |
| Carg | |
| Carg< T > | |
| Creference_wavefunction | |
| ►Nproperties | |
| CPyProvides | |
| ►Nwfn | |
| CPyWavefunction | |
| ►Nstring | |
| Cequal_to | |
| Chash | |
| ►Nutility | |
| ►Naux | |
| Cgen_seq | |
| Cgen_seq< 0, Is... > | |
| Cseq | |
| ►Nmeta | |
| ►Ndetail | |
| Cany | |
| Cfst | |
| Cselect_impl | |
| Ccan_construct | |
| Cfirst_type | |
| Cis_homogeneous_parameter_pack | |
| Cis_homogeneous_parameter_pack< FirstArg > | |
| Cis_homogeneous_parameter_pack< FirstArg, RestOfArgs... > | |
| Cis_shared_ptr | |
| Cis_shared_ptr< std::shared_ptr< T > > | |
| Clast_type | |
| Clast_type< T > | |
| Clast_type< T, Rest... > | |
| Clast_type<> | |
| CFilteredGenerator | |
| Cgen_seq | |
| Cgen_seq< 0, Is... > | |
| CGeneratorAdaptor | |
| CGeneratorDCIterator | Iterator facade for a Generator |
| CGeneratorIterator | Iterator facade for a Generator |
| CGeneratorRangeFacade | To make a Generator behave as a range use this as a CRTP base |
| Chash | |
| Cintersection_sd_str | |
| Cis_tuple | |
| Cis_tuple< std::tuple< Ts... > > | |
| Cmake_generator | |
| Cmake_generator< FilteredGenerator< BaseGenerator, Filter > > | |
| Cmake_generator< FullCreAnnGenerator< RC, RA > > | Generates FullCreAnnGenerator for a given string |
| Cmake_generator< FullCreAnnPairGenerator< RCa, RCb, RAa, RAb > > | Generates FullCreAnnPairGenerator for a given SlaterDeterminant |
| Cmake_generator< FullDeterminantReplacementGenerator< CreAnnPairGenerator > > | |
| Cmake_generator< FullStringReplacementGenerator< CreAnnGenerator > > | |
| Cmake_generator< HBDeterminantReplacementGenerator< RCa, RCb, RAa, RAb, StringOrStringRange, AbsHBData, T > > | |
| Cmake_generator< HBStringReplacementGenerator< RC, RA, String, AbsHBData, T > > | |
| Cmake_generator< HBTupleGenerator< RO, RI, AbsHBData, T > > | |
| Cmake_generator< InRangeFullDeterminantReplacementGenerator< StringRange, CreAnnPairGenerator > > | |
| Cmake_generator< OrbitalTupleGenerator< Rank, HostRange, Value > > | |
| Cmake_generator< PrimitiveOperatorGenerator< CreAnnGenerator > > | Generates PrimitiveOperatorGenerator for a given string |
| Cmake_generator< PrimitiveOperatorPairGenerator< CreAnnPairGenerator > > | Generates PrimitiveOperatorGenerator for a given string |
| Cmake_generator< TupleOfOrbitalTuplesGenerator< Ranks... > > | |
| Cno_input_given | Thrown if no input given to the program |
| CNonrelocatableOptional | Std::optional<T> for nonrelocatable T types |
| CObservable | Helps to set up messaging between objects via the Observer pattern |
| CObserver | Helps to set up messaging between objects via the Observer pattern |
| Crecursive_tuple_size | |
| Crecursive_tuple_size< const T > | |
| Crecursive_tuple_size< std::array< T, N > > | |
| Crecursive_tuple_size< std::pair< T1, T2 > > | |
| Crecursive_tuple_size< std::tuple< FirstType, RestOfTypes... > > | |
| Crecursive_tuple_size< std::tuple<> > | |
| Crecursive_tuple_size< T & > | |
| Crecursive_tuple_size< T, std::enable_if_t< std::is_fundamental_v< T > > > | |
| Csdequal | |
| Csdhashcompare | |
| Cseq | Seq and gen_seq are taken from stackoverflow's pretty print tuple answer |
| Cstrequal | |
| Cstrhashcompare | |
| CTensorProductGenerator | Tensor product of generators |
| Cthread_specific | Implements a highly-limited subset of tbb:enumerable_thread_specific using boost::thread_specific_ptr |
| CTimestampable | |
| CTimestampFactory | Produces timestamps |
| CTRange1Engine | Factory producing TiledRange1 objects for various orbital ranges |
| CTSPool | A pool of thread-specific objects |
| CTupleGenerator | |
| CAlgorithmException | |
| CAssertionFailed | |
| CAtom | A class which holds the basic information for an atom |
| CAtomBasedCluster | Unit that holds a collection of atom based clusterables that go together |
| CAtomBasedClusterable | The AtomBasedClusterable is a class that holds any clusterable type that is built up from atoms |
| CAtomBasedClusterConcept | |
| CAtomBasedClusterModel | |
| ►CAtomicData | This singleton provides versioned access to the atomic data |
| CIsotope | |
| CCartMolecularCoordinates | |
| CCluster | Unit that holds a collection of clusterables that go together |
| CClusterable | The Clusterable is a class that holds any clusterable type |
| CClusterConcept | |
| CClusterModel | |
| CCreIndicesUnoccupied | Checks if created indices are unoccupied in a string (or a pair of strings) |
| CDebugger | |
| ►CDescribedClass | |
| Cregistrar | |
| CDirectArray | |
| ►CDirectTile | A direct tile for integral construction |
| Ctype_identity | |
| Cenable_shared_from_this | Just like std::enable_shared_from_this but can appear multiple times in the subhierarchy of a class |
| ►CEnergy | Taylor expansion of the molecular energy computed by a Wavefunction |
| CProvider | |
| CException | |
| ►CExcitationEnergy | |
| CProvider | |
| CExEnv | Describes the execution environment of the program |
| CFeatureDisabled | ** This is thrown when a verbose assertion fails. It is used by the |
| CFeatureNotImplemented | |
| ►CFermionOccupationBlockString | |
| CBlock | Continuous block of states of same occupancy |
| CFermionOccupationDBitString | |
| CFermionOccupationNBitString | |
| ►CFermionStringCompleteSet | Complete set of strings representable in a fixed number of states |
| CIterator | Iterator is a proxy to a FString object, stores an ordinal |
| CFermionStringDenseSet | Contiguous container of strings |
| CFermionStringSparseSet | Hashmap-based container of strings |
| CFileOperationFailed | |
| CForceLink | |
| ►CFormIO | This utility class is used to print only on node 0 and to provide attractive indentation of output |
| Cindentbuf | Auto-indenting streambuf |
| Cstreambuf_restorer | |
| CFormula | Formula parses a string representation of quantum mechanical matrix elements and related expressions |
| CFormulaRegistry | Map Formula to Value object |
| CFormulaRegistryBase | |
| CFullCreAnnGenerator | |
| CFullCreAnnPairGenerator | |
| CFullDeterminantReplacementGenerator | |
| CFullFermionStringSetBuild | |
| CFullStringReplacementGenerator | |
| CFundamentalConstants | |
| CGetLongOpt | Parse command line options |
| ►CGFRealPole | |
| CProvider | |
| CHBCompositeGenerator | Combines a generator producing tuples with HBTupleGenerator |
| CHBDeterminantReplacementGenerator | |
| ►CHBSparseTensor | Heat-bath sparse representation of a tensor of rank RI+RO |
| CElement | |
| CValue | |
| CHBStringReplacementGenerator | |
| CHBTupleGenerator | |
| CInputError | |
| CInRangeFullDeterminantReplacementGenerator | |
| ►CKeyVal | KeyVal specifies C++ primitive data (booleans, integers, reals, string) and user-defined objects obtained from JSON/XML/INFO input or by programmatic construction |
| Cbad_input | KeyVal exception |
| Cdummy_validator_t | |
| Cis_nonnegative_t | |
| Cis_positive_t | |
| CLimitExceeded | |
| ►CLog | |
| CAll | |
| CLine | |
| CStream | |
| CMaxIterExceeded | |
| CMemAllocFailed | |
| CMolecularCoordinates | |
| CMolecularFiniteDifferenceDerivative | Evaluates FiniteDifferenceDerivative with respect to molecular coordinates |
| CMolecularFormula | |
| CMolecule | Molecule is a class which contains a vector of AtomBasedClusterables |
| CMPQCInit | This helper singleton class simplifies initialization of MPQC |
| Cmpqcprintf | |
| CMPQCTask | An MPQC computation |
| CNIST_v41_AtomicData | |
| COperator | Class to represent "logical" operators used in Formula |
| COpersInStringRange | |
| COrbitalTupleGenerator | |
| CPartitionedSparseOrbitalRange | |
| CPrimitiveOperator | |
| CPrimitiveOperatorGenerator | |
| CPrimitiveOperatorPairGenerator | |
| CProgrammingError | |
| CProperty | |
| CProvides | Base for classes that provide Properties |
| CProvides< Property > | |
| CRegistry | Syntactically-sweet wrapper of std::map, not thread_safe for writing |
| CSlaterDeterminant | |
| ►CSlaterDeterminant< String, std::enable_if_t< meta::is_string_v< String > > > | |
| Chash | |
| ►CSlaterDeterminant< StringRange, std::enable_if_t<!meta::is_string_v< StringRange > > > | |
| Cequal_to | |
| Chash | |
| CSlaterDeterminantSet | |
| CSlaterDeterminantSparseMatrix | |
| CSparseOrbitalRange | Sparse set of orbitals |
| CStringReplacements | Single replacements as a sparse matrix |
| ►CStringToSortedVector | A (sparse) set of Slater determinants represented as a sparse matrix |
| CIterator | Iterator is a proxy to a FString object, stores an ordinal |
| ►CSupercell | 3-d box of unit cells with an odd number of cells in each dimension |
| Cfb_tag | |
| CIterator | |
| Cor_tag | |
| CPoint | |
| CSyscallFailed | |
| CSystemException | |
| CTask | |
| CToleranceExceeded | |
| CTupleOfOrbitalTuplesGenerator | |
| CUCSRDiagonalMatrixPreconditioner | |
| CUCSRMatrix | |
| CUncomputable | |
| CUnit | Used to perform unit conversions |
| CUnitCell | |
| CUnitFactory | |
| CWavefunction | |
| CWavefunctionProperty | WavefunctionProperty computes a Taylor expansion of a molecular property using a visiting Wavefunction |
| CWavefunctionWorld | It provides an execution context (madness::World) and a set of atoms |
| ►Npybind11 | |
| ►Nska | |
| ►Ndetailv3 | |
| CAssignIfTrue | |
| CAssignIfTrue< T, false > | |
| Cfunctor_storage | |
| Cfunctor_storage< Result, Result(*)(Args...)> | |
| CHashPolicySelector | |
| CHashPolicySelector< T, void_t< typename T::hash_policy > > | |
| CKeyOrValueEquality | |
| CKeyOrValueHasher | |
| Csherwood_v3_entry | |
| ►Csherwood_v3_table | |
| Ctemplated_iterator | |
| Cfibonacci_hash_policy | |
| Cflat_hash_map | |
| Cflat_hash_set | |
| Cpower_of_two_hash_policy | |
| Cpower_of_two_std_hash | |
| Cprime_number_hash_policy | |
| ►Nstd | |
| Chash< mpqc::FermionOccupationBlockString > | |
| Chash< mpqc::FermionOccupationDBitString > | |
| Chash< mpqc::FermionOccupationNBitString< Ns > > | |
| Ctuple_element< 0, mpqc::PartitionedSparseOrbitalRange< NP > > | |
| Ctuple_element< 1, mpqc::PartitionedSparseOrbitalRange< NP > > | |
| Ctuple_element< I, TCB_SPAN_NAMESPACE_NAME::span< ElementType, Extent > > | |
| Ctuple_size< mpqc::PartitionedSparseOrbitalRange< NP > > | Adapts mpqc::PartitionedSparseOrbitalRange for structured bindings |
| Ctuple_size< TCB_SPAN_NAMESPACE_NAME::span< ElementType, Extent > > | |
| ►NTCB_SPAN_NAMESPACE_NAME | |
| ►Ndetail | |
| Chas_size_and_data | |
| Chas_size_and_data< T, void_t< decltype(detail::size(std::declval< T >())), decltype(detail::data(std::declval< T >()))> > | |
| Cis_complete | |
| Cis_complete< T, decltype(sizeof(T))> | |
| Cis_container | |
| Cis_container_element_type_compatible | |
| Cis_container_element_type_compatible< T, E, typename std::enable_if< !std::is_same< typename std::remove_cv< decltype(detail::data(std::declval< T >()))>::type, void >::value >::type > | |
| Cis_span | |
| Cis_span< span< T, S > > | |
| Cis_std_array | |
| Cis_std_array< std::array< T, N > > | |
| Cspan_storage | |
| Cspan_storage< E, dynamic_extent > | |
| Cspan | |
| ►Ntest_mpqc | |
| CMPQCTest | |
| ►Ntest_plugins | |
| CMP2 | |
| CMPQCTest | |
| ►NTiledArray | |
| ►Ndetail | |
| Cis_contiguous_tensor< mpqc::DirectTile< Tile, Builder > > | |
| Cnumeric_type< mpqc::lcao::pno::PNODataTile > | |
| CVectorBase | A vector of objects |
| ►Nexpressions | |
| CAddExpr | |
| CExprVector | |
| Cis_tsr_expression | |
| Cis_tsr_expression< TsrExpr< Array, Alias > > | |
| CMultExpr | |
| CSubtExpr | |
| CDistArrayVector | A vector of DistArray objects |
| CShapeVector | |
| CTile | |
