Contains all MPQC code up to version 3. More...

Namespaces
	ManyBodyTensors
	Contains classes used to compute many-body tensors.

Classes
struct	abs_greater

struct	abs_less
	useful comparison functions More...

class	AccResult
	This associates a result datum with an accuracy. More...

class	AccResultInfo
	This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored. More...

class	AccumEffectiveH

class	AccumH
	AccumH computes additions to the one body Hamiltonian. More...

class	AccumHNull
	This specialization of AccumH does nothing. More...

class	ActiveMessage
	Derivatives of ActiveMessage can be constructed in one process and executed in another by using ActiveMessageGrp. More...

class	ActiveMessageEcho
	This is an ActiveMessage derivative used for testing. More...

class	ActiveMessageGrp
	ActiveMessageGrp provides an implemention of active messages that sends objects derived from ActiveMessage to remote processes and causes their run member to be executed there. More...

class	ActiveMessageThread
	This is a help class that is used by ActiveMessageGrp. More...

class	ActiveMsgMemoryGrp
	The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class. More...

class	AggregateKeyVal

class	ALevelShift

class	AlgorithmException
	This exception is thrown whenever a problem with an algorithm is encountered. More...

class	AM05Functional
	Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. More...

class	AngularIntegrator
	An abstract base class for angular integrators. More...

class	AnimatedObject

class	Appearance

class	ApproximatePairWriter

class	ARMCIMemoryGrp
	The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp. More...

class	AssertionFailed
	This is thrown when an assertion fails. More...

class	AssignedKeyVal

class	Atom
	Atom represents an atom in a Molecule. More...

class	AtomicOrbitalSpace
	This is an OrbitalSpace describing a set of atomic orbitals. More...

class	AtomInfo
	The AtomInfo class provides information about atoms. More...

class	AtomProximityColorizer

class	auto_time_accumulator

class	auto_vec
	The auto_vec class functions much like auto_ptr, except it contains references to arrays. More...

class	AVLMap

class	AVLMapNode

class	AVLMMap

class	AVLMMapNode

class	AVLSet

class	Backtrack
	Implements backtrack line search algorithm. More...

class	basis_element_iterator

class	basis_element_with_value_iterator

class	BasisElementData

struct	BasisElementIteratorDereference

class	BasisFileSet

struct	BasisFunctionData

class	BatchElectronDensity
	This a more highly optimized than ElectronDensity since everything is precomputed. More...

class	BcastState
	This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor. More...

class	BcastStateInBin
	BcastStateBin reads a file in written by StateInBin on node 0 and broadcasts it to all nodes so state can be simultaneously restored on all nodes. More...

class	BcastStateRecv
	BcastStateRecv does the receive part of a broadcast of an object to all nodes. More...

class	BcastStateSend
	BcastStateSend does the send part of a broadcast of an object to all nodes. More...

class	Becke88XFunctional
	Implements Becke's 1988 exchange functional. More...

class	BeckeIntegrationWeight
	Implements Becke's integration weight scheme. More...

class	BEMSolvent

class	BEMSolventH
	This specialization of AccumH computes the contribution to the energy and one body Hamiltonian from a solvent using a polarizable continuum model. More...

class	BendSimpleCo
	The BendSimpleCo class describes an bend internal coordinate of a molecule. More...

class	BFGSUpdate
	The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme. More...

class	BiggestContribs

class	BitArrayLTri

class	BLevelShift

class	BlockedDiagSCMatrix
	Blocked DiagSCMatrix. More...

class	BlockedSCElementOp

class	BlockedSCElementOp2

class	BlockedSCElementOp3

class	BlockedSCMatrix
	Blocked SCMatrix. More...

class	BlockedSCMatrixKit
	BlockedSCMatrixKit is a SCMatrixKit that produces blocked matrices. More...

class	BlockedSCVector

class	BlockedSymmSCMatrix
	Blocked SymmSCMatrix. More...

class	BoundsLibint2
	Computes log2 bounds for a particular Int2e evaluator. More...

class	BuildIntV3

class	CADFCLHF
	A specialization of CLHF that uses concentric atomic density fitting to build fock matrices. More...

class	CannotConstructMap

class	canonical_aa
	Can be used as a template argument to GenericPetiteList2. More...

class	canonical_aaaa
	If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GenericPetiteList4. More...

class	canonical_aabb
	If the shell loop structure has 2 fold symmetry between the first two indices and a 2 fold symmetry between the last two indices, then this should be used as the template argument to GenericPetiteList4. More...

class	canonical_aabc
	If the shell loop structure has 2 fold symmetry between the first two indices, then this should be used as the template argument to GenericPetiteList4. More...

class	canonical_ab
	Can be used as a template argument to GenericPetiteList2. More...

class	canonical_abab
	If the shell loop structure has 2 fold symmetry between the bra and the ket then this should be used as the template argument to GenericPetiteList4. More...

class	canonical_abcc
	If the shell loop structure has 2 fold symmetry between the last two indices, then this should be used as the template argument to GenericPetiteList4. More...

class	canonical_abcd
	If the shell loop structure has no symmetry, then this should be used as the template argument to GenericPetiteList4. More...

class	CartesianBasisSet
	CartesianBasisSet is obtained from the parent basis by converting spherical harmonic shells to cartesian counterparts. More...

class	CartesianIter
	CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization. More...

class	CartesianIterCCA

class	CartesianIterGAMESS

class	CartesianIterV3

class	CartMolecularCoor
	The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. More...

class	CCR12
	CCR12 is the base class for CC and CC-R12 methods. More...

class	CCR12_Info
	CCR12_Info is the compilation of members that are used in CC and CC-R12 methods. More...

class	CCR12_Triples

class	CCSD

class	CCSD_2Q_LEFT

class	CCSD_2Q_RIGHT

class	CCSD_2T_LEFT

class	CCSD_2T_PR12_RIGHT

class	CCSD_2T_R12_LEFT

class	CCSD_2T_RIGHT

class	CCSD_E

class	CCSD_PT

class	CCSD_PT_LEFT

class	CCSD_PT_RIGHT

class	CCSD_R12

class	CCSD_R12_E

class	CCSD_R12_PT_RIGHT

class	CCSD_R12_T1

class	CCSD_R12_T2

class	CCSD_Sub_Bar_R12

class	CCSD_Sub_Full_R12

class	CCSD_Sub_R12
	CCSD_Sub_R12 is the base class for some (2)R12 methods. More...

class	CCSD_SUB_R12_LEFT

class	CCSD_SUB_R12_RIGHT

class	CCSD_T1

class	CCSD_T2

class	CCSDPR12

class	CCSDPR12_C

class	CCSDPR12_T1

class	CCSDPR12_T2

class	CCSDT

class	CCSDT_T1

class	CCSDT_T2

class	CCSDT_T3

class	CCSDTQ

class	CCSDTQ_T2

class	CCSDTQ_T3

class	CCSDTQ_T4

class	CharacterTable
	The CharacterTable class provides a workable character table for all of the non-cubic point groups. More...

class	chunk_allocator

class	CI
	CI is a configuration interaction ManyBodyWavefunction. More...

class	ClassDesc
	This class is used to contain information about classes. More...

class	CLHF
	CLHF is a Hartree-Fock specialization of CLSCF. More...

class	CLHFContribution
	Computes components of the Fock matrix necessary for closed-shell calculations (i.e. More...

class	CLKS
	This provides a Kohn-Sham implementation for closed-shell systems. More...

class	CLSCF
	The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules. More...

class	Color

class	Compute
	The Compute class provides a means of keeping results up to date. More...

class	ConcurrentCacheBase

class	ConcurrentCacheWithSymmetry
	A cache of objects that can be safely accessed concurrently by threads that share memory. More...

class	ConcurrentCacheWithSymmetry< val_type, KeySymmetry< IdentityKeyPermutation< sizeof...(key_types)> >, key_types... >
	Specialization for the identity. More...

class	ConcurrentCacheWithSymmetry< val_type, KeySymmetry< IdentityKeyPermutation< sizeof...(key_types)>, KeyTransposition< n_keys, idx1, idx2 > >, key_types... >
	Specialization with only one transposition other than the identity. More...

struct	ConjugateGradientSolver
	Solves linear system a(x) = b using conjugate gradient solver where a is a linear function of x. More...

class	ConnollyShape
	DiscreteConnollyShape and ConnollyShape should produce the same result. More...

class	ConsumableResources
	ConsumableResources keeps track of consumable resources (memory, disk). More...

class	ContiguousShellBlockList

struct	contribution

class	Convergence
	The Convergence class is used by the optimizer to determine when an optimization is converged. More...

class	CoreIntsEngine
	CoreIntsEngine manages Boys, and other core integral, engines. More...

struct	CorrelatedMOOrder
	order by occupation first, then by symmetry, then by energy More...

struct	CorrelatedSpinMOOrder
	order by occupation first, then by spin, then by symmetry, then by energy More...

class	CorrelationTable
	The CorrelationTable class provides a correlation table between two point groups. More...

class	CreateTransformHints
	Provides hints to the constructors of a Transform class that help configure its implementation. More...

class	CS2Sphere

class	CSGrad34Qbtr

class	CSGradErep12Qtr

class	CSGradS2PDM

class	CuspConsistentGeminalCoefficient
	Computes fixed coefficients determined according to the cusp conditions for geminal (r12-dependent) functions that have been normalized so that coefficient of r12 in Taylor expansion around r12=0 is 1. More...

class	DA4_Tile
	Tile of a 4-index tensor that's "evaluated" when needed by reading from DistArray4. More...

class	DA4_Tile34
	Tile of a <34> slice of <1234> that's "evaluated" when needed by reading from DistArray4 holding pqrs. More...

class	Debugger
	The Debugger class describes what should be done when a catastrophic error causes unexpected program termination. More...

class	DecoratedOrbital
	Orbital = index + attributes. More...

class	DefaultPrintThresholds
	Default print thresholds. More...

class	DenFunctional
	An abstract base class for density functionals. More...

class	DenIntegrator
	An abstract base class for integrating the electron density. More...

class	DensityColorizer

class	DensityFitting
	Decomposition by density fitting with respect to some kernel. More...

struct	DensityFittingInfo
	this class encapsulates objects needed to perform density fitting of a 4-center integral More...

class	DensityFittingParams
	DensityFittingParams defines parameters used by DensityFittingRuntime and other runtime components to compute density fitting objects. More...

class	DensityFittingRuntime
	Smart runtime support for managing DensityFitting objects. More...

class	der_centersv3_t

class	DerivCenters
	DerivCenters keeps track the centers that derivatives are taken with respect to. More...

class	DescribedClass
	Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass. More...

class	DescribedClassProxy
	Classes deriving from this are used to generate objects of DescribedClass type. More...

class	DescribedXMLWritable

class	DFCLHF
	DFCLHF is a specialization of CLHF that uses a density-fitting FockBuild class for computing fock matrices. More...

class	DFPUpdate
	The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme. More...

class	DiagMolecularHessian
	DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix. More...

class	DiagSCMatrix
	The SymmSCMatrix class is the abstract base class for diagonal double valued matrices. More...

class	DiagSCMatrixdouble

class	DIIS
	The DIIS class provides DIIS extrapolation. More...

class	DipoleIntV3

class	DiscreteConnollyShape
	DiscreteConnollyShape and ConnollyShape should produce the same result. More...

class	Displacements
	Maps displacements in terms of symmetrized coordinates to property values. More...

class	DistArray4
	DistArray4 contains a set of one or more distributed dense 4-index arrays. More...

class	DistArray4_MemoryGrp
	DistArray4_MemoryGrp handles transformed integrals held in memory by MemoryGrp. More...

class	DistArray4_MPIIOFile
	DistArray4_MPIIOFile handles transformed integrals stored in a binary file accessed through MPI-IO. More...

class	DistArray4_MPIIOFile_Ind
	DistArray4_MPIIOFile_Ind handles transformed integrals stored in a binary file accessed through MPI-IO individual I/O routines. More...

class	DistArray4_Node0File
	DistArray4_Node0File handles transformed integrals stored in file on node 0 (file is a usual POSIX binary file) More...

class	DistArray4Creator
	Creates new DistArray4 using TwoBodyFourCenterMOIntsRuntime and a vector of transform keys. More...

struct	DistArray4Dimensions

class	DistDiagSCMatrix
	Distributed DiagSCMatrix. More...

class	DistFockBuildMatrix

class	DistSCMatrix
	Distributed SCMatrix. More...

class	DistSCMatrixKit
	The DistSCMatrixKit produces matrices that work in a many processor environment. More...

class	DistSCMatrixListSubblockIter

class	DistSCVector

class	DistShell
	Distributes sets of shells either statically or dynamically. More...

class	DistShellPair
	Distributes shell pairs either statically or dynamically. More...

class	DistSymmSCMatrix
	Distributed SymmSCMatrix. More...

struct	DummySavableState
	useful as a dummy template argument More...

class	EAVLMMap

class	EAVLMMapNode

class	Edge

class	EFCOpt
	The EFCOpt class implements eigenvector following as described by Baker in J. More...

class	EfieldDotVectorData

class	EfieldDotVectorIntV3

class	EfieldIntV3

struct	EGH
	energy + gradient + hessian More...

class	ElectronDensity
	This is a Volume that computes the electron density. More...

class	EmptyOrbitalSpace
	This is an empty OrbitalSpace. More...

struct	EnergyMOOrder
	order by energy first, then by symmetry. EnergyCompare specifies the weak strict ordering of orbitals wrt energy More...

class	ETraIn
	Class ETraIn evaluates transfer and overlap matrix in the basis of monomer SCF wave functions. More...

class	EulerMaclaurinRadialIntegrator
	An implementation of a radial integrator using the Euler-Maclaurin weights and grid points. More...

class	Exception
	This is a std::exception specialization that records information about where an exception took place. More...

class	ExEnv
	The ExEnv class is used to find out about how the program is being run. More...

class	ExtendedHuckelWfn
	This computes the extended Huckel energy and wavefunction. More...

struct	ExtentData

class	Extern_RefWavefunction
	RefWavefunction specialization that is not an adaptor to a Wavefunction object. More...

class	ExternMOInfo
	Reads MO information from a text file Note that the MO ordering in the external file may not be the same as in MPQC For example, irreducible representations may be ordered differently in different programs Thus MOs will be reordered to be consistent with MPQC rules, and a map from the native to MPQC representation will be provided so that other files produced by the external program can be interpreted. More...

class	ExternPT2R12
	ExternPT2R12 is a PT2R12 wave function computed from external MO info and 2-RDM. More...

class	ExternSpinFreeRDMOne
	Reads 1-RDM from a text file. More...

class	ExternSpinFreeRDMTwo
	Reads 2-RDM from a text file. More...

class	FeatureNotImplemented
	This is thrown when an attempt is made to use a feature that is not yet implemented. More...

class	FEMO
	Describes a simple the free-electron molecular orbital model that can be used to guess the lowest-energy orbital configuration. More...

class	FermionBasicNCOper
	basic Nb-body number-conserving (nc) operator in sp representation More...

class	FermionBasicNCOper< 1, FString >

class	FermionOccupationBlockString
	a block-"sparse" string represents occupancies of an arbitrarily-large set of states as a set of alternating unoccupied/occupied blocks. More...

class	FermionOccupationDBitString
	a "dense" string represents occupancies of a set of Ns states by a bitstring More...

class	FermionOccupationNBitString
	a "dense" string represents occupancies of a set of Ns states by a fixed-width bitstring More...

class	FermionStringDenseSet

class	FermionStringSparseSet

class	FileGrp
	The FileGrp abstract class provides a way of accessing distributed file in a parallel machine. More...

class	FileOperationFailed
	This is thrown when an operation on a file fails. More...

class	FileRender

class	FinDispMolecularGradient
	Computes the molecular gradient by finite differences of energies. More...

class	FinDispMolecularHessian
	Computes the molecular hessian by finite displacements of gradients (or, if not available, energies). More...

class	FJT
	"Old" intv3 code from Curt Computes F_j(T) using 6-th order Taylor interpolation More...

class	Fjt
	Evaluates the Boys function F_j(T) More...

class	FockBlocks

class	FockBuild
	The FockBuild class works with the FockBuildThread class to generate Fock matrices for both closed shell and open shell methods. More...

class	FockBuildAM

class	FockBuildAMG

class	FockBuildCLHF
	FockBuildCLHF is a specialization of CLHF that uses FockBuild class for computing fock matrices. More...

class	FockBuildMatrix

class	FockBuildOp

class	FockBuildRuntime
	Build Fock matrices using some combination of FockBuilder objects. More...

class	FockBuildThread
	The FockBuildThread class is used to actually build the Fock matrix. More...

class	FockBuildThread_F11_P11
	The FockBuildThread class is used to actually build the Fock matrix. More...

class	FockBuildThread_F12_P33
	This is used to build the Fock matrix when none of the basis sets are equivalent. More...

class	FockContribution

class	FockDist

class	FockDistDynamic

class	FockDistDynamic2

class	FockDistDynamic4

class	FockDistribution
	FockDistribution is a factory for constructing the desired FockDist specialization. More...

class	FockDistStatic

class	FockDistStatic2

class	FockDistStatic4

class	ForceLink
	This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables. More...

class	ForceLinkBase
	This, together with ForceLink, is used to force code for particular classes to be linked into executables. More...

struct	FreeData

class	FullFermionStringSetBuild
	Build all possible strings by distributing n particles in m states. More...

class	Function
	The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point. More...

class	G12NCLibint2
	G12NCLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals (formulation without commutators). More...

class	G96XFunctional
	Implements the Gill 1996 (G96) exchange functional. More...

class	GaussianBasisSet
	The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals. More...

class	GaussianBasisSetMap
	A heavy-duty map from one GaussianBasisSet to another GaussianBasisSet. More...

class	GaussianFit
	GaussianFit<Function> is a fit of Function(x)*Weight(x) to N Gaussians on range [left,right] Valid Function and Weight are Unary Functions which take and return a double. More...

class	GaussianShell
	A shell of Gaussian functions. More...

class	GaussLegendreAngularIntegrator
	An implementation of an angular integrator using the Gauss-Legendre weights and grid points. More...

class	GaussTriangleIntegrator

class	GBuild

class	GDIISOpt

class	GenericFockContribution
	The GenericFockContribution class provides much of the infrastructure needed by FockContribution specializations. More...

class	GenericPetiteList2
	This class provides a generalized 2-index petite list. More...

class	GenericPetiteList4
	This class provides a generalized four index petite list. More...

class	GetLongOpt
	Parse command line options. More...

class	GlobalCounter
	The GlobalCounter class allows processes on the same SMP node to share a counter using SysV IPC semaphores. More...

class	GlobalMsgIter

class	GPetiteList2
	This class is an abstract base to a generalized 2-index petite list. More...

class	GPetiteList4
	This class is an abstract base to a generalized four index petite list. More...

struct	GPetiteListFactory
	Produces generalized 2 and 4-index petite list objects. More...

class	GradDensityColorizer

class	Grid
	The Grid class defines a finite regular Carthesian grid. More...

class	GrpArithmeticAndReduce

class	GrpArithmeticOrReduce

class	GrpArithmeticXOrReduce

class	GrpCompareReduce

class	GrpFunctionReduce

class	GrpMaxReduce

class	GrpMinReduce

class	GrpProductReduce

class	GrpReduce

class	GrpSumReduce

class	GRTLibint2
	GRTLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to linear R12 methods. More...

class	GSGeneralEffH

class	GSHighSpinEffH

class	GTOInfo
	Provides precomputed information about Gaussian basis functions. More...

class	GuessMolecularHessian
	GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates. More...

struct	hash

class	HCoreWfn
	This is useful as an initial guess for other one body wavefunctions. Produces high-spin electron configurations. More...

class	HessianUpdate
	The HessianUpdate abstract class is used to specify a hessian update scheme. More...

class	HSOSHF
	HSOSHF is a Hartree-Fock specialization of HSOSSCF. More...

class	HSOSHFContribution
	Computes components of the Fock matrix necessary for high-spin open-shell calculations (e.g. More...

class	HSOSKS
	This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems. More...

class	HSOSSCF
	The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. More...

class	HSOSV1Erep1Qtr

class	HundsFEMOSeeker
	Finds the FEMO configuration that corresponds to the maximum multiplicity. More...

class	HypercubeGMI

class	HypercubeTopology

struct	IdentityKeyPermutation

class	IdentityTransform
	The IdentityTransform is a special case of NonlinearTransform were no transformation takes place. More...

struct	ignored_argument

class	ImplicitSurfacePolygonizer

class	IndexRangeIterator
	This is an abstract range of indices. More...

class	InputError
	This is thrown when invalid input is provided. More...

class	Int1eLibint2
	Int1eLibint2 is used by OneBodyIntLibint2 and OneBodyDerivIntLibint2 to implement IntegralLibint2. More...

class	Int1eV3
	Int1eV3 is a class wrapper for the one body part of the C language IntV3 library. More...

class	Int2eLibint2
	Int2eLibint2 is an interface to various specializations of two-electron integral evaluators implemented in Libint2. More...

class	Int2eV3
	Int2eV3 is a class wrapper for the two body part of the C language IntV3 library. More...

class	IntCoor
	The IntCoor abstract class describes an internal coordinate of a molecule. More...

class	IntCoorGen
	IntCoorGen generates a set of simple internal coordinates for a molecule. More...

struct	IntDescrFactory

class	Integral
	The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals. More...

class	IntegralLibint2
	IntegralLibint2 computes integrals between Gaussian basis functions. More...

class	IntegralSetDescr
	IntegralSetDescr contains all information necessary to construct an IntEval object that computes a particular set of integrals using an Integral factory. More...

class	IntegralV3
	IntegralV3 computes integrals between Gaussian basis functions. More...

class	IntegrationWeight
	An abstract base class for computing grid weights. More...

struct	IntEvalToOperSetType

struct	IntEvalToOperSetType< TwoBodyInt >

struct	IntEvalToOperSetType< TwoBodyThreeCenterInt >

struct	IntEvalToOperSetType< TwoBodyTwoCenterInt >

struct	intlist_struct

class	IntMolecularCoor
	The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates. More...

class	IntParams
	This class passes optional operator parameters. More...

class	IntParamsG12
	Used to pass params to Integral::g12(). More...

class	IntParamsOrigin
	Passes params to Integral::dipole() and other factory methods which need r information. More...

class	IntParamsVoid
	Passes params to Integral::electron_repulsion() and other factory methods which do not need parameters. More...

class	IntV3Arraydouble2

class	IntV3Arraydouble3

class	IntV3Arraydoublep2

class	IntV3Arraydoublep3

class	IntV3Arraydoublep4

class	IntV3Arrayint3

class	IntV3Arrayint4

struct	ip_cwk_stack_struct

struct	ip_keyword_tree_list_struct

struct	ip_keyword_tree_struct

struct	ip_string_list_struct

class	IPV2

class	IrreducibleRepresentation
	The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group. More...

class	IsosurfaceGen

class	ISphericalTransform
	This describes a solid harmonic to Cartesian transform. More...

class	ISphericalTransformLibint2

class	ISphericalTransformV3

class	IterableBasisElementData

struct	KeyPermutation

struct	KeySymmetry

struct	KeyTransposition

class	KeyVal

class	KeyValValue
	Represents the value of a keyword. More...

class	KeyValValueboolean
	Represents a boolean value. More...

class	KeyValValuechar
	Represents a char value. More...

class	KeyValValuedouble
	Represents a double value. More...

class	KeyValValuefloat
	Represents a float value. More...

class	KeyValValueint
	Represents an int value. More...

class	KeyValValuelong
	Represents a long value. More...

class	KeyValValuepchar
	Represents a pointer to char value (deprecated, use KeyValValuestring). More...

class	KeyValValueRefDescribedClass
	Represents a Ref<DescribedClass> value. More...

class	KeyValValuesize
	Represents a size_t value. More...

class	KeyValValuestring
	Represents a std::string value. More...

class	Keyword

class	LAMBDA_CCSD_T1

class	LAMBDA_CCSD_T2

class	LAMBDA_CCSDPR12_T1

class	LAMBDA_CCSDPR12_T2

class	LazyTensor
	Tile of a DIM-order tensor that's "evaluated" when needed by calling ElementGenerator({i0, i1, i2, .... i_DIM-1}) More...

class	LCorr
	A base class for local correlation methods. More...

class	LebedevLaikovIntegrator
	An implementation of a Lebedev angular integrator. More...

class	LevelShift

class	Libint2StaticInterface

class	Libr12StaticInterface

class	LimitExceeded
	This is thrown when a limit is exceeded. More...

class	LineOpt
	The LineOpt abstract class is used to perform one dimensional optimizations. More...

class	LinIPSimpleCo
	The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule. More...

class	LinKListGroup

class	LinOPSimpleCo
	The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule. More...

class	LMP2
	Computes the local second order perturbation theory energy. More...

class	LocalCLHFContribution

class	LocalCLHFEnergyContribution

class	LocalCLHFGradContribution

class	LocalCLKSContribution

class	LocalCLKSEnergyContribution

class	LocalDiagSCMatrix
	Local DiagSCMatrix. More...

class	LocalGBuild

class	LocalHSOSContribution

class	LocalHSOSEnergyContribution

class	LocalHSOSGradContribution

class	LocalHSOSKSContribution

class	LocalHSOSKSEnergyContribution

class	LocalLBGBuild

class	LocalOSSContribution

class	LocalOSSEnergyContribution

class	LocalOSSGradContribution

class	LocalSCMatrix

class	LocalSCMatrixKit
	The LocalSCMatrixKit produces matrices that work in a single processor environment. More...

class	LocalSCVector

class	LocalSymmSCMatrix
	Local SymmSCMatrix. More...

class	LocalTBGrad

class	LocalTCContribution

class	LocalTCEnergyContribution

class	LocalTCGradContribution

class	LocalUHFContribution

class	LocalUHFEnergyContribution

class	LocalUHFGradContribution

class	LocalUKSContribution

class	LocalUKSEnergyContribution

class	Log2Bounds
	Computes log2 bounds. More...

class	LSDACFunctional
	An abstract base class for local correlation functionals. More...

class	LSelectBasisSet
	The LSelectBasisSet class is used to select shells by angular momentum from a mother basis. More...

class	LYPCFunctional
	Implements the Lee, Yang, and Parr functional. More...

class	MachineTopology

class	ManyBodyWavefunction
	ManyBodyWavefunction is a Wavefunction obtained from a reference OneBodyWavefunction (its orbitals or more). More...

class	MaskedOrbitalSpace
	This is an OrbitalSpace produced from an existing one by masking out some Orbitals. More...

class	mat3

class	mat4

class	Material

class	MaxIterExceeded
	This is thrown when an iterative algorithm attempts to use more iterations than allowed. More...

class	MBPT2
	The MBPT2 class implements several second-order perturbation theory methods. More...

class	MBPT2_R12
	The MBPT2_R12 class implements several R12 second-order Moeller-Plesset perturbation theory methods. More...

class	MCSearch
	This performs line searches with cubic steps. More...

class	MemAllocFailed
	This is thrown when a memory allocation fails. More...

class	MemoryDataRequest
	This is a help class used by ActiveMsgMemoryGrp. More...

class	MemoryDataRequestQueue
	This is a help class used by ActiveMsgMemoryGrp. More...

class	MemoryGrp
	The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine. More...

class	MemoryGrpBuf
	The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp. More...

class	MemoryGrpRegion
	The MemoryGrpRegion is a MemoryGrp proxy to a region of a MemoryGrp. More...

class	MemoryIter
	This iterates through data in a global array. More...

struct	message_struct

class	MessageGrp
	The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine. More...

class	MOIntsRuntime
	MOIntsRuntime provides runtime support for computing 1-body and 2-body (2-, 3-, and 4-center) MO-basis integrals (with or without density fitting). More...

struct	MOIntsTransform

class	MOIntsTransformFactory
	MOIntsTransformFactory is a factory that produces MOIntsTransform objects. More...

class	MOLagrangian

class	MolcasPT2R12
	The MolcasPT2R12 class is a interface between Molcas and MPQC to perform CASPT2F12 calculations. More...

class	MOLDEN_ExternReadMOInfo
	Reads MO information from a text MOLDEN file. More...

class	MolecularCoor
	The MolecularCoor abstract class describes the coordinate system used to describe a molecule. More...

class	MolecularEnergy
	The MolecularEnergy abstract class inherits from the Function class. More...

class	MolecularFormula
	The MolecularFormula class is used to calculate the molecular formula of a Molecule. More...

class	MolecularFragment
	MolecularFragment is a Molecule that is a fragment of another Molecule object. More...

class	MolecularFrequencies
	The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information. More...

class	MolecularGradient
	MolecularGradient is an abstract class that computes a molecule's first derivatives of the energy with respect to changes in the nuclear coordinates. More...

class	MolecularHessian
	MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates. More...

struct	MolecularOrbitalAttributes
	MO is irrep, energy, occupation number. More...

struct	MolecularOrbitalMask
	mask out first n MOs in the order defined by Compare. By default mask the n lowest-energy MOs More...

struct	MolecularSpinOrbitalAttributes
	Same as MolecularOrbitalAttributes, plus spin. More...

class	Molecule
	The Molecule class contains information about molecules. More...

class	MoleculeColorizer

class	MolEnergyConvergence

class	MolFreqAnimate

class	MOPairIter
	MOPairIter gives the ordering of orbital pairs. More...

class	MOPairIterFactory
	This class produces MOPairIter objects. More...

class	MP2BasisExtrap

class	MP2R12Energy
	Class MP2R12Energy is the object that computes and maintains MP2-R12 energies. More...

class	MP2R12Energy_Diag
	The class MP2R12Energy_Diag is an implementation of MP2R12Energy that supports Ten-no's diagonal orbital-invariant ansatz for closed and open-shells. More...

class	MP2R12Energy_SpinOrbital
	The class MP2R12Energy_SpinOrbital is the original implementation of MP2R12Energy It supports only the standard orbital-invariant ansatz and the full set of features of R12Technology. More...

class	MP2R12EnergyUtil_base
	Class MP2R12EnergyUtil_base is the abstract interface to utility functions used by MP2R12Energy derivatives. More...

class	MP2R12EnergyUtil_Diag

class	MP2R12EnergyUtil_Diag_DifferentSpin
	Class MP2R12EnergyUtil provides some misc functions to operate on (blocked) ijxy and xyxy matrices. More...

class	MP2R12EnergyUtil_Diag_SameSpin

class	MP2R12EnergyUtil_Nondiag

class	MPIMessageGrp
	The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library. More...

class	MPQCIn
	Converts MPQC simple input to object-oriented input. More...

class	MPQCInDatum

class	MPQCInit
	This helper class simplifies initialization of MPQC. More...

class	mPW91XFunctional
	Implements a modified 1991 Perdew-Wang exchange functional. More...

class	MsgMemoryGrp
	A MsgMemoryGrp that initializes its data using a messagegrp. More...

class	MsgStateBufRecv
	The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp. More...

class	MsgStateRecv
	The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp. More...

class	MsgStateSend
	The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp. More...

class	MTensor
	Tensor metadata is implicit; MTensor is Tensor + metadata. More...

class	MTMPIMemoryGrp
	This MemoryGrp class requires a MT-safe MPI implementation. More...

class	MultiThreadTimer

class	NBodyIntEval
	This is an abstract base type for classes that compute integrals of general N-body operators described by OperDescr. More...

class	NBodyIntIter

class	NCAccResult
	This associates a result non-class datum with an accuracy. More...

struct	NCentersToIntDescr

struct	NCentersToIntDescr< 1, 1 >

struct	NCentersToIntDescr< 2, 1 >

struct	NCentersToIntDescr< 2, 2 >

struct	NCentersToIntDescr< 3, 2 >

struct	NCentersToIntDescr< 4, 2 >

class	NCResult
	This is similar to Result, but can be used with non-class types. More...

class	NElFunctional
	The NElFunctional computes the number of electrons. More...

class	NewP86CFunctional

class	NewtonOpt
	Implements Newton method. More...

class	NonblockedOrbitalSpace
	This is an OrbitalSpace produced from an existing one by getting rid of the blocking. More...

class	NonlinearTransform
	The NonlinearTransform class transforms between two nonlinear coordinate systems. More...

class	NonreentrantUncappedTorusHoleShape

class	OBWfnRDMCumulantTwo
	OBWfnRDMCumulantTwo is the cumulant of OBWfnRDMTwo. More...

class	OBWfnRDMOne
	OBWfnRDMOne is a 1-RDM from a OneBodyWavefunction. More...

class	OBWfnRDMTwo
	OBWfnRDMTwo is a 2-RDM from a OneBodyWavefunction. More...

class	OneBody3IntOp

class	OneBodyDerivInt
	OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals. More...

class	OneBodyDerivIntV3
	This implements one body derivative integrals in the IntV3 library. More...

class	OneBodyFockMatrixBuilder
	Builds the one-body part of the Fock matrix in AO basis. More...

class	OneBodyInt
	OneBodyInt is an abstract base class for objects that compute integrals between two basis functions. More...

struct	OneBodyIntEvalType
	returns the type of the evaluator for evaluating this set of two-body integrals More...

struct	OneBodyIntEvalType< 1 >

struct	OneBodyIntEvalType< 2 >

class	OneBodyIntIter

class	OneBodyIntLibint2
	This implements most one body integrals in the Libint2 library. More...

class	OneBodyIntOp

struct	OneBodyIntParamsType
	which parameter set needed to specify the operator set? More...

struct	OneBodyIntParamsType< OneBodyOperSet::ddphi >

struct	OneBodyIntParamsType< OneBodyOperSet::dphi >

struct	OneBodyIntParamsType< OneBodyOperSet::h >

struct	OneBodyIntParamsType< OneBodyOperSet::mu >

struct	OneBodyIntParamsType< OneBodyOperSet::p4 >

struct	OneBodyIntParamsType< OneBodyOperSet::phi >

struct	OneBodyIntParamsType< OneBodyOperSet::pVp >

struct	OneBodyIntParamsType< OneBodyOperSet::q >

struct	OneBodyIntParamsType< OneBodyOperSet::T >

struct	OneBodyIntParamsType< OneBodyOperSet::V >

struct	OneBodyIntTraits
	Traits of a set of one-body integrals. More...

struct	OneBodyIntType

struct	OneBodyIntType< 1 >

struct	OneBodyIntType< 2 >

class	OneBodyIntV3
	This implements most one body integrals in the IntV3 library. More...

class	OneBodyNCenterIntDescr
	Implements descriptors for various two-body evaluators. More...

class	OneBodyOneCenterDerivInt
	OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. More...

class	OneBodyOneCenterInt
	OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions. More...

class	OneBodyOneCenterWrapper

struct	OneBodyOper
	Describes one-body operators. More...

class	OneBodyOperDescr
	Describes permutational properties (hermiticity) of one-body operators. More...

struct	OneBodyOperSet
	Describes sets of one-body operator. More...

class	OneBodyOperSetDescr
	runtime version of OneBodyOperSetProperties More...

struct	OneBodyOperSetProperties
	Describes sets of two-body operators (. More...

struct	OneBodyOperSetProperties< OneBodyOperSet::ddphi >

struct	OneBodyOperSetProperties< OneBodyOperSet::dphi >

struct	OneBodyOperSetProperties< OneBodyOperSet::h >

struct	OneBodyOperSetProperties< OneBodyOperSet::mu >

struct	OneBodyOperSetProperties< OneBodyOperSet::p4 >

struct	OneBodyOperSetProperties< OneBodyOperSet::phi >

struct	OneBodyOperSetProperties< OneBodyOperSet::pVp >

struct	OneBodyOperSetProperties< OneBodyOperSet::q >

struct	OneBodyOperSetProperties< OneBodyOperSet::S >

struct	OneBodyOperSetProperties< OneBodyOperSet::T >

struct	OneBodyOperSetProperties< OneBodyOperSet::V >

class	OneBodySODerivInt
	OneBodySODerivInt computes two-center one-electron integrals in a symmetry-adapted basis. More...

class	OneBodySOInt
	OneBodySOInt computes two-center one-electron integrals in a symmetry-adapted basis. More...

class	OneBodyWavefunction
	A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. More...

class	OOGLRender

class	OperatorDescr
	For an operator (e.g. More...

class	Optimize
	The Optimize class is an abstract base class for classes that find the extreme points of Function's. More...

class	OptionalRefParameter

class	Orbital

class	OrbitalSpace
	Class OrbitalSpace describes a range of orbitals that are linear combinations of Gaussian basis functions (e.g. More...

class	OrbitalSpaceUnion
	This is a union of two OrbitalSpaces s1 and s2. More...

class	OrderedOrbitalSpace
	This is an OrbitalSpace ordered according to the Order type. More...

class	OrderedShellList

class	OrderedSpinOrbitalSpace
	Same as OrderedOrbitalSpace, except for spin-orbitals. More...

class	OSSHF
	Hartree-Fock-like wave function for open-shell singlet electronic configurations. More...

class	OSSSCF
	SCF implementation for open-shell singlet electronic configurations. More...

class	OutSimpleCo

class	OverlapOrthog
	This class computes the orthogonalizing transform for a basis set. More...

class	P86CFunctional
	Implements the Perdew 1986 (P86) correlation functional. More...

class	ParallelRegionTimer
	This is a parallel-away derivative of RegionTimer. More...

class	Parameter

class	ParamsRegistry
	this is a singleton registry that holds IntParams objects. More...

class	ParentClass
	Gives one parent class of a class. More...

class	ParentClasses
	Gives a list of parent classes of a class. More...

class	Parenthesis2q

class	Parenthesis2t

class	Parenthesis2tNum
	PTNum is the base class for the numerator in various (2)T/(2)Q models. More...

class	ParsedDensityFittingKey
	Parsed representation of a string key that represents fitting of a product of space1 and space2 into fspace. More...

class	ParsedKeyVal

class	ParsedOneBodyIntKey
	Parsed representation of a string key that represents a set of one-body integrals. More...

class	ParsedOneBodyOperSetKey
	Parsed representation of a string key that represents a one-body operator set (OneBodyOperSet + associated parameters). More...

class	ParsedOrbitalSpaceKey
	Parses keys of OrbitalSpace. More...

class	ParsedTransformedOrbitalSpaceKey
	Parses keys of a "transformed" OrbitalSpace. More...

class	ParsedTwoBodyFourCenterIntKey
	Parsed representation of a string key that represents a set of 4-center 2-body integrals. More...

struct	ParsedTwoBodyMOIntsKeyInvolvesSpace

struct	ParsedTwoBodyMOIntsKeyInvolvesSpace< 2 >

struct	ParsedTwoBodyMOIntsKeyInvolvesSpace< 3 >

struct	ParsedTwoBodyMOIntsKeyInvolvesSpace< 4 >

class	ParsedTwoBodyOperSetKey
	Parsed representation of a string key that represents a two-body operator set (TwoBodyOperSet + associated parameters). More...

class	ParsedTwoBodyThreeCenterIntKey
	Parsed representation of a string key that represents a set of 3-center 2-body integrals. More...

class	ParsedTwoBodyTwoCenterIntKey
	Parsed representation of a string key that represents a set of 2-center 2-body integrals. More...

struct	ParticleHoleOrbitalAttributes
	Describes particle-hole attributes of orbitals. More...

class	PBECFunctional
	Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. More...

class	PBEXFunctional
	Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. More...

class	PermutedDensityFitting
	Computes density fitting for \|ij) density from fitting of \|ji) DensityFitting. More...

class	PetiteList
	PetiteList is a petite list (see Dupuis & King, IJQC 11,613,(1977) ) that can be used for constructing symmetry-adapted basis functions (`‘symmetry orbitals’', SO for short) as well as transforming operators and functions from AO to SO basis, and vice versa. More...

class	PipekMezeyLocalization
	Performs a Pipek-Mezey orbital localization. More...

class	PointChargeData

class	PointChargeIntV3

class	PointGroup
	The PointGroup class is really a place holder for a CharacterTable. More...

struct	PointInputData
	Contains data needed at each point by a DenFunctional. More...

struct	PointOutputData
	Contains data generated at each point by a DenFunctional. More...

class	Pool

class	PoolData

class	PopulatedOrbitalSpace
	PopulatedOrbitalSpace is an OrbitalSpace populated with a density. More...

class	PowellUpdate
	The PowellUpdate class is used to specify a Powell hessian update. More...

class	PrefixKeyVal

struct	prim_pair_t

class	PrimPairsLibint2
	PrimPairsLibint2 contains primitive pair data. More...

class	ProcFileGrp
	The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor. More...

class	ProcMemoryGrp
	The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor. More...

class	ProcMessageGrp
	ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node. More...

class	ProcThreadGrp
	The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread. More...

class	product_iterator

class	ProgrammingError
	This is thrown when a situations arises that should be impossible. More...

class	property
	Helper class to connect a 'property' in a c++ class to getter/setter methods. More...

class	PsiCC
	PsiCC is a Psi coupled cluster wave function. More...

class	PsiCC2
	PsiCC2 is a concrete implementation of Psi ground-state CC2 wave function. More...

class	PsiCC3
	PsiCC3 is a concrete implementation of Psi ground-state CC3 wave function. More...

class	PsiCC3_PT2R12
	PsiCC3_PT2R12 is a concrete implementation of the ground-state $\mathrm{CC3}-(2)_{\overline{R12}}$ method. More...

class	PsiCC_PT2R12
	PsiCC_PT2R12 is used to implement $\mathrm{CC}-(2)_{\overline{R12}}$ methods. More...

class	PsiCCSD
	PsiCCSD is a concrete implementation of Psi CCSD wave function. More...

class	PsiCCSD_PT2R12
	PsiCCSD_PT2R12 is a concrete implementation of the $\mathrm{CCSD}-(2)_{\overline{R12}}$ method. More...

class	PsiCCSD_PT2R12T
	PsiCCSD_PT2R12T is a concrete implementation of the $\mathrm{CCSD}(T)_{\overline{R12}}$ method. More...

class	PsiCCSD_T
	PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function. More...

class	PsiChkpt
	PsiChkpt know to read data from Psi checkpoint file and convert it to conform to the representations expected in MPQC. More...

class	PsiCLHF
	PsiCLHF is a concrete implementation of Psi RHF wave function. More...

class	PsiCorrWavefunction
	PsiCorrWavefunction is a Psi correlated wave function. More...

class	PsiEffH

class	PsiExEnv
	PsiExEnv specifies a Psi execution environment. More...

class	PsiFile11
	PsiFile11 is a Psi gradient file. More...

class	PsiHSOSHF
	PsiHSOSHF is a concrete implementation of Psi ROHF wave function. More...

class	PsiInput
	PsiInput is a Psi input file. More...

class	PsiRASCI
	PsiRASCI is a general (RAS) CI PsiWavefunction. More...

class	PsiRASCI_RefWavefunction
	RefWavefunction specialization for a general restricted-active-space multiconfiguration wave function. More...

class	PsiRASSCF
	PsiRASSCF is a type of a PsiRASCI wavefunction that implements orbital optimization. More...

class	PsiRDMOne
	PsiRDMOne is a 1-RDM from a PsiWavefunction. More...

class	PsiRDMTwo
	PsiRDMTwo is a 2-RDM from a PsiWavefunction. More...

class	PsiSCF
	PsiSCF is an abstract base for all Psi SCF wave functions. More...

class	PsiSCF_RefWavefunction
	RefWavefunction specialization initialized with a PsiSCF wave function. More...

class	PsiSpinFreeRDMOne
	PsiSpinFreeRDMOne is a spin-free 1-RDM from a PsiWavefunction. More...

class	PsiSpinFreeRDMTwo
	PsiRDMTwo is a spin-free 2-RDM from a PsiWavefunction. More...

class	PsiUHF
	PsiUHF is a concrete implementation of Psi UHF wave function. More...

class	PsiWavefunction
	PsiWavefunction is an abstract base for all Psi wave functions. More...

class	PT2R12
	PT2R12: a universal spin-free second-order R12 correction. More...

class	PthreadThreadGrp
	The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available. More...

class	PTNum
	PTNum is the base class for the numerator in various (T) models. More...

class	PumaThreadGrp
	The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine. More...

class	PW86XFunctional
	Implements the Perdew-Wang 1986 (PW86) Exchange functional. More...

class	PW91CFunctional
	The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional. More...

class	PW91XFunctional
	The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional. More...

class	PW92LCFunctional
	Implements the PW92 local (LSDA) correlation term. More...

class	PZ81LCFunctional
	Implements the PZ81 local (LSDA) correlation functional. More...

class	QNewtonOpt
	The QNewtonOpt implements a quasi-Newton optimization scheme. More...

class	R12Amplitudes
	R12Amplitudes gives the amplitudes of some R12-ansatz-related terms in wave function. More...

class	R12EnergyIntermediates
	The class R12EnergyIntermediates is the front-end to R12 intermediates. More...

class	R12IntEval
	R12IntEval is the top-level class which computes intermediates occuring in R12 theories. More...

class	R12Technology
	R12Technology describes technical features of the R12 approach. More...

class	R12TwoBodyIntKeyCreator
	Creates R12TwoBodyIntKey for the given CorrelationFactor. More...

class	R12WavefunctionWorld
	Class R12WavefunctionWorld describes the environment of a Wavefunction implementing an R12 method. More...

class	RadialAngularIntegrator
	An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. More...

class	RadialIntegrator
	An abstract base class for radial integrators. More...

class	RangeCreator
	RangeCreator<T> is Functor which can be used up to n times to create objects of type T. More...

class	RangeLock

class	RangeLockItem

class	RDM
	RDM<R> is a reduced density matrix of rank R. More...

class	RDM< Zero >
	this specialization is needed to make RDM<R>::rdm_m_1() work More...

class	RDMAMemoryGrp
	The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class. More...

class	RDMCumulant
	RDMCumulant<R> is a reduced density matrix cumulant of rank R. More...

class	ReadMolecularHessian
	ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. More...

class	RedundantCartesianIter
	RedundantCartesianIter objects loop through all possible combinations of a given number of axes. More...

class	RedundantCartesianIterCCA

class	RedundantCartesianIterGAMESS

class	RedundantCartesianIterV3

class	RedundantCartesianSubIter
	Like RedundantCartesianIter, except a, b, and c are fixed to a given value. More...

class	RedundantCartesianSubIterCCA

class	RedundantCartesianSubIterGAMESS

class	RedundantCartesianSubIterV3

class	RedundMolecularCoor
	The RedundMolecularCoor class provides a redundant set of simple internal coordinates. More...

class	reentrant_auto_time_accumulator

class	reentrant_time_accumulator_factory

class	ReentrantUncappedTorusHoleShape

class	Ref
	A template class that maintains references counts. More...

class	RefBase
	Provides a few utility routines common to all Ref template instantiations. More...

class	RefCount
	The base class for all reference counted objects. More...

class	RefDiagSCMatrix
	The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization. More...

struct	RefObjectEqual
	this functor can be used as a binary predicate for standard algorithms. More...

class	RefSCDimension
	The RefSCDimension class is a smart pointer to an SCDimension specialization. More...

class	RefSCMatrix
	The RefSCMatrix class is a smart pointer to an SCMatrix specialization. More...

class	RefSCVector
	The RefSCVector class is a smart pointer to an SCVector specialization. More...

class	RefSymmSCMatrix
	The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization. More...

struct	RefSymmSCMatrixEqual
	this functor compares RefSymmSCMatrix objects. More...

class	RefWavefunction
	RefWavefunction represents the reference wave function (or, more generally, a state) used as a starting point for the introduction of electron correlation. More...

struct	RefWavefunctionFactory
	This factory produces the RefWavefunction that corresponds to the type of ref object. More...

class	RegionTimer
	The RegionTimer class is used to record the time spent in a section of code. More...

class	Registry
	Registry wraps std::map and can be policy-configured to act as a Singleton or a regular object. More...

class	Render

class	RenderedBallMolecule

class	RenderedMolecularSurface

class	RenderedMolecule

class	RenderedObject

class	RenderedObjectSet

class	RenderedPolygons

class	RenderedPolylines

class	RenderedSphere

class	RenderedStickMolecule

class	ReplDiagSCMatrix
	Replicated DiagSCMatrix. More...

class	ReplFockBuildMatrix

class	ReplSCMatrix

class	ReplSCMatrixKit
	The ReplSCMatrixKit produces matrices that work in a many processor environment. More...

class	ReplSCMatrixListSubblockIter

class	ReplSCVector

class	ReplSymmSCMatrix
	Replicated SymmSCMatrix. More...

class	Result
	Result are members of Compute specializations that keep track of whether or not a particular result should be computed or if it has already been computed. More...

class	ResultInfo
	This is a base class for all of Compute's result types. More...

class	Runnable
	The Runnable class is a DescribedClass with a pure virtual run member. More...

class	SavableState
	Base class for objects that can save/restore state. More...

class	SavableStateProxy

class	ScaledTorsSimpleCo
	The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. More...

class	SCBlockInfo
	SCBlockInfo contains blocking information for the SCDimension class. More...

class	SCDimension
	The SCDimension class is used to determine the size and blocking of matrices. More...

struct	SCElement

class	SCElementAccumulateDiagSCMatrix

class	SCElementAccumulateSCMatrix

class	SCElementAccumulateSCVector

class	SCElementAccumulateSymmSCMatrix

class	SCElementAssign

struct	SCElementBinaryPredicateAdapter
	Adapts a binary predicate that acts on SCElement::value_type. More...

class	SCElementDAXPY
	does $Y(i,j) += a*X(i,j), \forall i,j$ More...

class	SCElementDestructiveProduct
	does $A(i,j) *= B(i,j), \forall i,j$ More...

class	SCElementDot

class	SCElementFindExtremum
	Searches each range in IterationRanges for element i so that there is no element j in that Range for which Op(i,j) == true. More...

class	SCElementInvert

class	SCElementKNorm
	Computes k-norm of matrix. More...

class	SCElementMaxAbs

class	SCElementMinAbs

class	SCElementOp
	Objects of class SCElementOp are used to perform operations on the elements of matrices. More...

class	SCElementOp2
	The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously. More...

class	SCElementOp3
	The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously. More...

class	SCElementRandomize

class	SCElementScalarProduct
	evaluates $\sum_{i,j} A(i,j) * B(i,j)$ More...

class	SCElementScale

class	SCElementScaleDiagonal

class	SCElementShiftDiagonal

class	SCElementSquareRoot

class	SCElementSum

class	SCException
	This is a sc::Exception specialization that keeps track of the ClassDesc for the MPQC object from which it is thrown, and optional sc::Debugger::Backtrace object. More...

class	SCExtrapData
	SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation. More...

class	SCExtrapError
	SCExtrapError holds the error data needed by SelfConsistentExtrapolation. More...

class	SCF
	The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem. More...

class	SCFEnergy

class	SCFIterationData

class	SCFIterationLogger

class	SCFormIO
	This utility class is used to print only on node 0 and to provide attractive indentation of output. More...

class	SCMatrix
	The SCMatrix class is the abstract base class for general double valued n by m matrices. More...

class	SCMatrix3

class	SCMatrixBlock
	SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors. More...

class	SCMatrixBlockIter
	The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block. More...

class	SCMatrixBlockList

class	SCMatrixBlockListIter

class	SCMatrixBlockListLink

class	SCMatrixCompositeSubblockIter

class	SCMatrixDiagBlock
	The SCMatrixDiagBlock describes a diagonal piece of a matrix. More...

class	SCMatrixDiagBlockIter

class	SCMatrixDiagSubBlock
	The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix. More...

class	SCMatrixDiagSubBlockIter

class	SCMatrixdouble

struct	SCMatrixIterationRanges

class	SCMatrixJointSubblockIter

class	SCMatrixKit
	The SCMatrixKit abstract class acts as a factory for producing matrices. More...

class	SCMatrixListSubblockIter

class	SCMatrixLTriBlock
	The SCMatrixLTriBlock describes a triangular piece of a matrix. More...

class	SCMatrixLTriBlockIter

class	SCMatrixLTriSubBlock
	The SCMatrixLTriSubBlock describes a triangular subblock of a matrix. More...

class	SCMatrixLTriSubBlockIter

class	SCMatrixNullSubblockIter

class	SCMatrixRectBlock
	The SCMatrixRectBlock describes a rectangular piece of a matrix. More...

class	SCMatrixRectBlockIter

class	SCMatrixRectSubBlock
	The SCMatrixRectSubBlock describes a rectangular piece of a matrix. More...

class	SCMatrixRectSubBlockIter

class	SCMatrixSimpleSubblockIter

class	SCMatrixSubblockIter
	Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix. More...

class	scprintf
	This class allows `printf`-like output to be sent to an `ostream`. More...

class	SCVector
	The SCVector class is the abstract base class for double valued vectors. More...

class	SCVector3
	a 3-element version of SCVector More...

class	SCVectordouble

class	SCVectorSimpleBlock
	The SCVectorSimpleBlock describes a piece of a vector. More...

class	SCVectorSimpleBlockIter

class	SCVectorSimpleSubBlock
	The SCVectorSimpleSubBlock describes a subblock of a vector. More...

class	SCVectorSimpleSubBlockIter

class	SD_RefWavefunction
	RefWavefunction specialization for a single-determinant wave function. More...

class	SelfConsistentExtrapolation
	The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,. More...

class	SetIntCoor
	The SetIntCoor class describes a set of internal coordinates. More...

class	Shape
	A Shape is a Volume represents an 3D solid. More...

class	shell_block_iterator

class	ShellBlockData

class	ShellBlockIterator

class	ShellBlockSkeleton

struct	ShellData

struct	ShellDataWithValue

class	ShellExtent

struct	ShellIndexWithValue
	binds an integer index + real annotation, e.g. Shell index + associated operator norm More...

class	ShellPairIter

class	ShellPairLibint2
	ShellPairLibint2 is an interface to PrimPairsLibint2. More...

class	ShellPairsLibint2
	ShellPairsLibint2 contains primitive pair data for all shell pairs formed from a pair of basis sets. More...

class	ShellQuartetIter

class	ShellRotation
	Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. More...

class	ShmMemoryGrp
	The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp. More...

class	SimpleCo
	The SimpleCo abstract class describes a simple internal coordinate of a molecule. More...

class	SingleReference_R12Intermediates
	SingleReference_R12Intermediates computes R12/F12 intermediates using MPQC3 runtime. More...

class	SlaterXFunctional
	Implements the Slater exchange functional. More...

struct	SO

struct	SO_block

class	SOBasis
	A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. More...

class	SOTransform
	SOTransform maintains a list of AO shells that are be used to compute the SO. More...

class	SOTransformFunction
	SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell. More...

class	SOTransformShell
	SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell. More...

class	SpatialMOPairIter
	SpatialMOPairIter gives the ordering of pairs of spatial orbitals. More...

class	SpatialMOPairIter_eq
	SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space. More...

class	SpatialMOPairIter_neq
	SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces. More...

class	SphereShape

class	SphericalTransform
	This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation. More...

class	SphericalTransformComponent
	This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation. More...

class	SphericalTransformComponentLibint2

class	SphericalTransformComponentV3

class	SphericalTransformIter
	This iterates through the components of a SphericalTransform. More...

class	SphericalTransformLibint2

class	SphericalTransformV3

class	SpinFreeRDM
	SpinFreeRDM<R> is a spin-free reduced density matrix of rank R. More...

class	SpinFreeRDM< Zero >
	this specialization is needed to make SpinFreeRDM<R>::rdm_m_1() work More...

class	SpinMOPairIter
	SpinMOPairIter iterates over pairs of spinorbitals. More...

class	SpinOrbitalPT2R12
	SpinOrbitalPT2R12: a universal second-order R12 correction. More...

class	SplitBasisSet
	The SplitBasisSet class is used to split a basis set's contractions into multiple shells. More...

class	SSAccResult
	This associates a result datum with an accuracy. More...

class	Stack

class	StateClassData

class	StateIn

class	StateInBin

class	StateInData

class	StateInFile

class	StateInText

class	StateOut

class	StateOutBin

class	StateOutData

class	StateOutFile

class	StateOutText

class	StateRecv
	StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp. More...

class	StateSend
	StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp. More...

class	StdDenFunctional
	The StdDenFunctional class is used to construct the standard density functionals. More...

class	SteepestDescentOpt

class	StreSimpleCo
	The StreSimpleCo class describes an stretch internal coordinate of a molecule. More...

class	StringKeyVal

class	StringReplacementListIterator
	Iterates over strings obtained by rank R replecement from a given string. More...

class	SumAccumH
	This specialization of AccumHNull does nothing. More...

class	SumDenFunctional
	The SumDenFunctional computes energies and densities using the a sum of energy density functions method. More...

class	SumIntCoor
	SumIntCoor is used to construct linear combinations of internal coordinates. More...

class	SumMolecularEnergy
	linear combination of MolecularEnergy objects More...

class	SuperpositionOfAtomicDensities
	SuperpositionOfAtomicDensities is a OneBodyWavefunction useful as a guess for other OneBodyWavefunction objects. More...

struct	SymmetryMOOrder
	order by symmetry first, then by energy, then by occ num More...

class	SymmetryOperation
	The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection. More...

class	SymmMolecularCoor
	The SymmMolecularCoor class derives from IntMolecularCoor. More...

class	SymmOneBodyIntIter
	Iterator over symmetry unique shell pairs. More...

class	SymmSCMatrix
	The SymmSCMatrix class is the abstract base class for symmetric double valued matrices. More...

class	SymmSCMatrix2SCExtrapData

class	SymmSCMatrix4SCExtrapData

class	SymmSCMatrixdouble

class	SymmSCMatrixNSCExtrapData

class	SymmSCMatrixSCExtrapData

class	SymmSCMatrixSCExtrapError

class	SymmTwoBodyIntIter
	Iterator over symmetry unique shell quartets. More...

class	SymmTwoBodyTwoCenterIntIter
	Iterator over symmetry unique shell pairs. More...

class	SymRep
	The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection. More...

class	SyscallFailed
	This is thrown when an system call fails with an errno. More...

class	SystemException
	This is thrown when a system problem occurs. More...

class	Taylor_Fjt
	Uses Taylor interpolation of up to 8-th order to compute the Boys function. More...

class	TaylorMolecularEnergy

class	TBGrad

class	TCHF
	Two-determinant wave function for open-shell singlet electronic configurations. More...

class	TCSCF
	SCF implementation for open-shell singlet electronic configurations. More...

class	Tensor

class	TensorExtrapData

class	TensorExtrapError

class	TensorIndexRangeIterator
	TensorIndexRangeIterator is a direct product of shell ranges for each center. More...

class	TestEffH

class	TestRunnable

class	Thread
	The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads. More...

class	threaded_iterator

class	ThreadGrp
	The ThreadGrp abstract class provides a means to manage separate threads of control. More...

class	ThreadLock
	The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's. More...

class	ThreadLockHolder
	Acquire a lock on creation and release it on destruction. More...

class	ThreadReplicated

class	ThreadTimer

class	time_accumulator_factory

class	TimedRegion
	TimedRegion is a helper class for RegionTimer. More...

class	Timer
	The Timer class uses RegionTimer to time intervals in an exception safe manner. More...

class	TimerHolder

class	ToleranceExceeded
	This is thrown when when some tolerance is exceeded. More...

class	TorsSimpleCo
	The TorsSimpleCo class describes an torsion internal coordinate of a molecule. More...

class	Transform

class	TransformedDensityFitting
	Computes density fitting for \|ij) density from fitting of \|iq) DensityFitting where q is the AO space supporting j. More...

class	TranslateData
	Generic data translation. More...

class	TranslateDataByteSwap
	Data translation to an external representation with bytes swapped. More...

class	TranslateDataIn
	Convert data from other formats. More...

class	TranslateDataOut
	Convert data to other formats. More...

class	Triangle

class	TriangleIntegrator

class	TriangulatedImplicitSurface

class	TriangulatedSurface

class	TriangulatedSurfaceIntegrator

class	TriInterpCoef

class	TriInterpCoefKey

class	tristate_less

class	TwoBodyDerivInt
	This is an abstract base type for classes that compute geometric derivatives of the integrals involving two electrons and four basis functions. More...

class	TwoBodyDerivIntLibint2
	This implements electron repulsion derivative integrals in the IntV3 library. More...

class	TwoBodyDerivIntV3
	This implements electron repulsion derivative integrals in the IntV3 library. More...

class	TwoBodyFockMatrixBuilder
	Builds the two-body part of the Fock matrix in AO basis using integral-direct algorithm. More...

class	TwoBodyFockMatrixDFBuilder
	Builds the two-body part of the Fock matrix in AO basis using DF-based algorithm. More...

class	TwoBodyFockMatrixTransformBuilder
	Builds the two-body part of the Fock matrix in MO basis using AO->MO transforms. More...

class	TwoBodyGrid
	Class TwoBodyGrid describes a set of coordinates of 2 particles. More...

class	TwoBodyInt
	This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron. More...

class	TwoBodyIntBatch
	This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron. More...

class	TwoBodyIntBatchGeneric
	This is a generic implementation of TwoBodyIntBatch in terms of a TwoBodyInt. More...

class	TwoBodyIntDescrCreator
	Creates TwoBodyIntDescr for correlation factor C. More...

class	TwoBodyIntEval
	This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron. More...

struct	TwoBodyIntEvalType
	returns the type of the evaluator for evaluating this set of two-body integrals More...

struct	TwoBodyIntEvalType< 2 >

struct	TwoBodyIntEvalType< 3 >

struct	TwoBodyIntEvalType< 4 >

class	TwoBodyIntIter

class	TwoBodyIntLayout
	describes the physical layout of the integrals in TwoBodyIntsAcc More...

class	TwoBodyIntLibint2
	This implements 4-center two-electron integrals in the IntLibint2 library. More...

struct	TwoBodyIntParamsType
	which parameter set needed to specify the operator set? More...

struct	TwoBodyIntParamsType< TwoBodyOperSet::DeltaFunction >

struct	TwoBodyIntParamsType< TwoBodyOperSet::ERI >

struct	TwoBodyIntParamsType< TwoBodyOperSet::G12 >

struct	TwoBodyIntParamsType< TwoBodyOperSet::G12_T1_G12 >

struct	TwoBodyIntParamsType< TwoBodyOperSet::G12DKH >

struct	TwoBodyIntParamsType< TwoBodyOperSet::G12NC >

struct	TwoBodyIntParamsType< TwoBodyOperSet::R12 >

struct	TwoBodyIntParamsType< TwoBodyOperSet::R12_0_G12 >

struct	TwoBodyIntParamsType< TwoBodyOperSet::R12_m1_G12 >

struct	TwoBodyIntShape
	Describes types of integrals of 2-body operators. More...

struct	TwoBodyIntTraits
	Traits of a set of two-body integrals. More...

struct	TwoBodyIntType

struct	TwoBodyIntType< 2 >

struct	TwoBodyIntType< 3 >

struct	TwoBodyIntType< 4 >

class	TwoBodyIntV3
	This implements electron repulsion integrals in the IntV3 library. More...

class	TwoBodyMOIntsRuntime
	Smart runtime support for computing MO-basis integrals. More...

class	TwoBodyMOIntsRuntimeUnion23
	TwoBodyMOIntsRuntimeUnion23 packages 2-center and 3-center runtimes; it also keeps track of 2-center matrix inverses. More...

class	TwoBodyMOIntsTransform
	TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation. More...

class	TwoBodyMOIntsTransform_123Inds

class	TwoBodyMOIntsTransform_12Inds

class	TwoBodyMOIntsTransform_13Inds

class	TwoBodyMOIntsTransform_ijxy
	TwoBodyMOIntsTransform_ijxy computes (ij\|xy) integrals using parallel integrals-direct AO->MO transformation. More...

class	TwoBodyMOIntsTransform_ikjy
	TwoBodyMOIntsTransform_ikjy computes (ik\|jy) integrals using parallel integrals-direct AO->MO transformation. More...

class	TwoBodyMOIntsTransform_iRjS
	TwoBodyMOIntsTransform_iRjS computes (iR\|jS), or <ij\|RS> integrals, where R and S are atomic orbitals, using parallel integral-direct AO->MO transformation. More...

class	TwoBodyMOIntsTransform_ixjy
	TwoBodyMOIntsTransform_ixjy computes (ix\|jy) integrals using parallel integrals-direct AO->MO transformation. More...

class	TwoBodyMOIntsTransform_ixjy_df
	TwoBodyMOIntsTransform_ixjy_df computes (ix\|jy) integrals using parallel integral-direct density-fitting. More...

class	TwoBodyNCenterIntDescr
	Implements descriptors for various two-body evaluators. More...

struct	TwoBodyOper
	Describes two-body operators. More...

class	TwoBodyOperDescr
	Describes permutational properties (hermiticity, Bose/Fermi) of a two-body operator. More...

struct	TwoBodyOperSet
	Known two-body operator sets. More...

class	TwoBodyOperSetDescr
	Describes sets of two-body operator. More...

struct	TwoBodyOperSetProperties
	Describes sets of two-body operators (. More...

struct	TwoBodyOperSetProperties< TwoBodyOperSet::DeltaFunction >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::ERI >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::G12 >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::G12_T1_G12 >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::G12DKH >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::G12NC >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::R12 >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::R12_0_G12 >

struct	TwoBodyOperSetProperties< TwoBodyOperSet::R12_m1_G12 >

class	TwoBodySODerivInt
	TwoBodySODerivInt computes four-center two-electron derivative integrals in a symmetry-adapted basis. More...

class	TwoBodySOInt
	TwoBodySOInt computes four-center two-electron integrals in a symmetry-adapted basis. More...

class	TwoBodyTensorInfo
	Provides information about the type of a two body tensor. More...

class	TwoBodyThreeCenterDerivInt
	This is an abstract base type for classes that compute three centers integrals involving two electrons. More...

class	TwoBodyThreeCenterInt
	This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions. More...

class	TwoBodyThreeCenterIntLibint2
	This implements 3-center 2-body integrals in the IntLibint2 library. More...

class	TwoBodyThreeCenterIntV3
	This implements electron repulsion integrals involving three centers in the IntV3 library. More...

class	TwoBodyThreeCenterMOIntsTransform
	TwoBodyThreeCenterMOIntsTransform computes (xy\|z) integrals, using parallel integral-direct AO->MO transformation. More...

class	TwoBodyThreeCenterMOIntsTransform_ijR
	TwoBodyThreeCenterMOIntsTransform_ijR computes (ij\|R) integrals, where R are atomic orbitals, using parallel integral-direct AO->MO transformation. More...

class	TwoBodyThreeCenterMOIntsTransform_ijR_using_iqR
	TwoBodyThreeCenterMOIntsTransform_ijR computes (ij\|R) integrals, where R are atomic orbitals, using (iq\|R) integrals. More...

class	TwoBodyTwoCenterDerivInt
	This is an abstract base type for classes that compute two centers integrals involving two electrons. More...

class	TwoBodyTwoCenterInt
	This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. More...

class	TwoBodyTwoCenterIntIter

class	TwoBodyTwoCenterIntLibint2
	This implements 2-center 2-body integrals in the IntLibint2 library. More...

class	TwoBodyTwoCenterIntOp
	The 2-body analog of OneBodyIntOp. More...

class	TwoBodyTwoCenterIntV3
	This implements electron repulsion integrals involving two centers in the IntV3 library. More...

class	type_info_key

class	UHF
	This provides an unrestricted Hartree-Fock implementation. More...

class	UKS
	This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems. More...

class	Uncapped5SphereExclusionShape

class	UncappedTorusHoleShape

class	UncontractedBasisSet
	The UncontractedBasisSet class is used to form uncontracted Gaussian basis sets. More...

class	UnionBasisSet
	UnionBasisSet constructs a union of two GaussianBasisSet objects. More...

class	UnionShape
	A UnionShape is volume enclosed by a set of Shape's. More...

class	Units
	The Units class is used to perform unit conversions. More...

class	UnrestrictedSCF
	A base class for unrestricted self-consistent-field methods. More...

struct	UsedData

class	VDWShape
	The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom. More...

class	vec2

class	vec3

class	vec4

class	Vertex

class	Volume
	A Volume is a Function of three variables. More...

class	VWN1LCFunctional
	The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair). More...

class	VWN2LCFunctional
	The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair). More...

class	VWN3LCFunctional
	The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair). More...

class	VWN4LCFunctional
	The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair). More...

class	VWN5LCFunctional
	The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair). More...

class	VWNLCFunctional
	An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived. More...

class	Wavefunction
	A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. More...

class	WavefunctionWorld
	Class WavefunctionWorld describes the environment of a Wavefunction. More...

class	WriteBasisGrid

class	WriteElectronDensity
	The WriteElectronDensity class writes the electron density at user defined grid points to the standard output or to a separate file. More...

class	WriteElectrostaticPotential
	The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points to the standard output or to a separate file. More...

class	WriteGrid
	The abstract WriteGrid class provides an interface for writing the value of a scalar function evaluated at a given set of grid points to a file. More...

class	WriteMolden

class	WriteOrbital
	The WriteOrbital class writes an orbital at user defined grid points to the standard output or to a separate file. More...

class	WriteOrbitals
	The WriteOrbitals class writes orbitals at user defined grid points to the standard output or to a separate file. More...

class	WriteVectorGrid
	WriteVectorGrid provides an interface for writing the value of a vector function evaluated at a given set of grid points to a file (compare to WriteGrid). More...

class	X

class	XalphaFunctional
	Implements the Xalpha exchange functional. More...

class	XMLDataStream

struct	XMLDataStreamTranslator

class	XMLReadable

class	XMLReader

class	XMLWritable

class	XMLWriter

class	Y

Typedefs
typedef StreSimpleCo	Stre

typedef BendSimpleCo	Bend

typedef TorsSimpleCo	Tors

typedef ScaledTorsSimpleCo	ScaledTors

typedef OutSimpleCo	Out

typedef LinIPSimpleCo	LinIP

typedef LinOPSimpleCo	LinOP

typedef IntegralSetDescr< TwoBodyInt >	TwoBodyIntDescr

typedef IntegralSetDescr< TwoBodyThreeCenterInt >	TwoBodyThreeCenterIntDescr

typedef IntegralSetDescr< TwoBodyTwoCenterInt >	TwoBodyTwoCenterIntDescr

typedef TwoBodyNCenterIntDescr< 4, TwoBodyOperSet::ERI >	TwoBodyIntDescrERI

typedef TwoBodyNCenterIntDescr< 3, TwoBodyOperSet::ERI >	TwoBodyThreeCenterIntDescrERI

typedef TwoBodyNCenterIntDescr< 2, TwoBodyOperSet::ERI >	TwoBodyTwoCenterIntDescrERI

typedef TwoBodyNCenterIntDescr< 4, TwoBodyOperSet::R12 >	TwoBodyIntDescrR12

typedef TwoBodyNCenterIntDescr< 3, TwoBodyOperSet::R12 >	TwoBodyThreeCenterIntDescrR12

typedef TwoBodyNCenterIntDescr< 2, TwoBodyOperSet::R12 >	TwoBodyTwoCenterIntDescrR12

typedef TwoBodyNCenterIntDescr< 4, TwoBodyOperSet::G12 >	TwoBodyIntDescrG12

typedef TwoBodyNCenterIntDescr< 3, TwoBodyOperSet::G12 >	TwoBodyThreeCenterIntDescrG12

typedef TwoBodyNCenterIntDescr< 2, TwoBodyOperSet::G12 >	TwoBodyTwoCenterIntDescrG12

typedef TwoBodyNCenterIntDescr< 4, TwoBodyOperSet::G12NC >	TwoBodyIntDescrG12NC

typedef TwoBodyNCenterIntDescr< 3, TwoBodyOperSet::G12NC >	TwoBodyThreeCenterIntDescrG12NC

typedef TwoBodyNCenterIntDescr< 2, TwoBodyOperSet::G12NC >	TwoBodyTwoCenterIntDescrG12NC

typedef TwoBodyNCenterIntDescr< 4, TwoBodyOperSet::G12DKH >	TwoBodyIntDescrG12DKH

typedef TwoBodyNCenterIntDescr< 3, TwoBodyOperSet::G12DKH >	TwoBodyThreeCenterIntDescrG12DKH

typedef TwoBodyNCenterIntDescr< 2, TwoBodyOperSet::G12DKH >	TwoBodyTwoCenterIntDescrG12DKH

typedef IntegralSetDescr< OneBodyInt >	OneBodyIntDescr

typedef IntegralSetDescr< OneBodyOneCenterInt >	OneBodyOneCenterIntDescr

typedef Ref< OneBodyInt >(Integral::*	IntegralOneBodyMethod) ()

typedef TwoBodyMOIntsRuntime< 4 >	TwoBodyFourCenterMOIntsRuntime

typedef TwoBodyMOIntsRuntime< 3 >	TwoBodyThreeCenterMOIntsRuntime

typedef TwoBodyMOIntsRuntime< 2 >	TwoBodyTwoCenterMOIntsRuntime

typedef std::set< int >	domainmapvirbs_t

typedef std::map< std::pair< int, int >, domainmapvirbs_t >	domainmap_t

typedef std::vector< std::pair< int, int > >	my_occ_pairs_t

typedef std::set< std::pair< int, int > >	k_2occ_local_pairs_t

typedef std::set< std::pair< int, int > >	k_3_4_occ_local_pairs_t

typedef std::map< sma2::triplet< int, int, int >, domainmapvirbs_t >	domainmap_triple

using	int_range = decltype(boost::counting_range(1, 2))

template<typename Iterator = int_range::iterator>
using	shell_iterator = basis_element_iterator< ShellData, Iterator >

template<typename Iterator = int_range::iterator>
using	function_iterator = basis_element_iterator< BasisFunctionData, Iterator >

template<typename DataContainer , typename Iterator = int_range::iterator>
using	range_of = decltype(boost::make_iterator_range(basis_element_iterator< DataContainer, Iterator >(), basis_element_iterator< DataContainer, Iterator >()))

template<typename DataContainer , typename Iterator = int_range::iterator>
using	valued_range_of = decltype(boost::make_iterator_range(basis_element_with_value_iterator< DataContainer, Iterator >(), basis_element_with_value_iterator< DataContainer, Iterator >()))

template<typename Iterator = int_range::iterator, typename Range = range_of<ShellData, Iterator>>
using	range_of_shell_blocks = decltype(boost::make_iterator_range(shell_block_iterator< Iterator, Range >(), shell_block_iterator< Iterator, Range >()))

template<typename DataContainer , typename Iterator = int_range::iterator>
using	joined_range_of = decltype(boost::join(range_of< DataContainer, Iterator >(), range_of< DataContainer, Iterator >()))

typedef DecoratedOrbital< unsigned int >	BlockedOrbital
	Orbital in a blocked space.

typedef DecoratedOrbital< MolecularOrbitalAttributes >	MolecularOrbital

typedef DecoratedOrbital< MolecularSpinOrbitalAttributes >	MolecularSpinOrbital

typedef std::vector< unsigned int >	MOIndexMap

typedef std::vector< std::pair< unsigned int, double > >	SparseMOIndexMap

typedef Registry< std::string, Ref< OrbitalSpace >, detail::NonsingletonCreationPolicy, std::equal_to< std::string >, RefObjectEqual< OrbitalSpace > >	OrbitalSpaceRegistry
	registry of globally-known OrbitalSpace objects

typedef Registry< Ref< GaussianBasisSet >, Ref< OrbitalSpace >, detail::NonsingletonCreationPolicy, std::equal_to< Ref< GaussianBasisSet > >, RefObjectEqual< OrbitalSpace > >	AOSpaceRegistry
	registry of globally-known OrbitalSpace objects that describe AO basis spaces

typedef AccResult< RefSCMatrix >	AccResultRefSCMatrix

typedef AccResult< RefSymmSCMatrix >	AccResultRefSymmSCMatrix

typedef AccResult< RefDiagSCMatrix >	AccResultRefDiagSCMatrix

typedef AccResult< RefSCVector >	AccResultRefSCVector

typedef AccResult< RefSCMatrix >	ResultRefSCMatrix

typedef AccResult< RefSymmSCMatrix >	ResultRefSymmSCMatrix

typedef AccResult< RefDiagSCMatrix >	ResultRefDiagSCMatrix

typedef AccResult< RefSCVector >	ResultRefSCVector

typedef ClassDesc *	ClassDescP

template<int nkeys>
using	IdentityKeySymmetry = KeySymmetry< IdentityKeyPermutation< nkeys > >

template<int nkeys, int idx1, int idx2>
using	SingleTranspositionKeySymmetry = KeySymmetry< IdentityKeyPermutation< nkeys >, KeyTransposition< nkeys, idx1, idx2 > >

template<typename val_type , typename... key_types>
using	ConcurrentCache = ConcurrentCacheBase< val_type, key_types... >
	A cache of objects that can be safely accessed concurrently by threads that share memory.

typedef unsigned long	distsize_t

typedef long	distssize_t

typedef struct message_struct	message_t

typedef struct intlist_struct	intlist_t

typedef struct ip_cwk_stack_struct	ip_cwk_stack_t

typedef struct ip_keyword_tree_struct	ip_keyword_tree_t

typedef struct ip_keyword_tree_list_struct	ip_keyword_tree_list_t

typedef struct ip_string_list_struct	ip_string_list_t

typedef ResultInfo *	ResultInfoP

typedef NCResult< int >	Resultint

typedef NCResult< double >	Resultdouble

typedef NCAccResult< double >	AccResultdouble

template<typename Iterator >
using	skip_iterator = threaded_iterator< Iterator >

typedef boost::property_tree::xml_writer_settings< char >	xml_writer_settings

template<typename Value = std::string>
using	attrs = std::map< std::string, Value >

typedef unsigned long	refcount_t

typedef double(*	V_FCT_PTR) (double)

typedef TranslateDataByteSwap	TranslateDataBigEndian

typedef TranslateData	TranslateDataLittleEndian

Enumerations
enum	{ NotAssigned = -998, NoLastIndex = -999, NoMaximumBlockSize = -1001, IndicesEnd = -1002 }

enum	BlockCompositionRequirement { NoRestrictions = 0, SameCenter = 1, SameAngularMomentum = 2, Contiguous = 4 }

enum	LinKListName { L3 = 0, L3_star = 1, LB = 2, Ld_over = 3, Ld_under = 4 }

enum	Rank { Zero =0, One = 1, Two = 2, Three = 3, Four = 4 }
	Rank of the RDM.

enum	NSpinCases { NSpinCases1 = 2, NSpinCases2 = 3 }

enum	NPureSpinCases { NPureSpinCases2 = 2 }

enum	{ ToLowerCase = true, ToUpperCase = false }

enum	SpinCase1 { AnySpinCase1 = -1, Alpha = 0, Beta = 1, InvalidSpinCase1 = 2 }

enum	SpinCase2 { AnySpinCase2 = -1, AlphaBeta = 0, AlphaAlpha = 1, BetaBeta = 2, InvalidSpinCase2 = 3 }

enum	PureSpinCase2 { AnyPureSpinCase2 = -1, Singlet = 0, Triplet = 1, InvalidPureSpinCase2 = 2 }

enum	DistArray4Storage { DistArray4Storage_XY, DistArray4Storage_YX }

enum	{ VX, VY, VZ, VW }

enum	{ PA, PB, PC, PD }

enum	{ RED, GREEN, BLUE }

Functions
void	ToStateOut (const Atom &a, StateOut &so, int &count)
	writes Atom to sc::StateOut

void	FromStateIn (Atom &a, StateIn &si, int &count)
	reads Atom from sc::StateIn

bool	operator== (const Atom &a, const Atom &b)

bool	operator!= (const Atom &a, const Atom &b)

template<>
void	FromStateIn< EGH > (EGH &v, StateIn &s, int &count)

template<>
void	ToStateOut< EGH > (const EGH &v, StateOut &so, int &count)

bool	operator== (const Molecule &mol1, const Molecule &mol2)

Ref< GaussianBasisSet >	operator+ (const Ref< GaussianBasisSet > &A, const Ref< GaussianBasisSet > &B)
	Nonmember operator+ is more convenient to use than the member operator+.

int	ishell_on_center (int icenter, const Ref< GaussianBasisSet > &bs, const GaussianShell &A)
	Find A in bs on center icenter and return its index.

std::vector< unsigned int >	operator<< (const GaussianBasisSet &B, const GaussianBasisSet &A)
	computes a map from basis functions in A to the equivalent basis functions in B. More...

std::vector< int >	map (const GaussianBasisSet &B, const GaussianBasisSet &A)
	same as operator<<, except A does not have to be contained in B, map[a] = -1 if function a is not in B

template<typename Filter >
GaussianShell	filter (const GaussianShell &shell, Filter f)
	constructs a new GaussianShell from `shell` by applying Filter `filter` More...

void	ToStateOut (const GaussianShell &s, StateOut &so, int &count)
	writes GaussianShell to sc::StateOut

void	FromStateIn (GaussianShell &s, StateIn &si, int &count)
	reads GaussianShell from sc::StateIn

void	symmetrize (const Ref< GPetiteList2 > &plist2, const Ref< Integral > &integral, const RefSymmSCMatrix &skel, const RefSymmSCMatrix &sym)
	Uses plist2 to convert the "skeleton" matrix into the full matrix. Only applicable when the two basis sets are equivalent.

void	symmetrize (const Ref< GPetiteList2 > &plist2, const Ref< Integral > &integral, const RefSCMatrix &skel, const RefSCMatrix &sym)
	Uses plist2 to convert the "skeleton" matrix into the full matrix.

bool	operator== (const IntParams &p1, const IntParams &p2)

template<IntegralOneBodyMethod IntMethod>
RefSymmSCMatrix	compute_onebody_matrix (Ref< PetiteList > &plist)
	Creates matrix representation of a one-body operator using point-group symmetry. More...

sc_int_least64_t	ij_offset64 (sc_int_least64_t i, sc_int_least64_t j)

sc_int_least64_t	i_offset64 (sc_int_least64_t i)

int **	compute_atom_map (const Ref< GaussianBasisSet > &)

void	delete_atom_map (int **atom_map, const Ref< GaussianBasisSet > &)

int **	compute_shell_map (int **atom_map, const Ref< GaussianBasisSet > &)

void	delete_shell_map (int **shell_map, const Ref< GaussianBasisSet > &)

template<typename I >
std::pair< I, I >	intersect (const std::pair< I, I > &range1, const std::pair< I, I > &range2)
	return intersect of two ranges defined as pair<start,fence>, i.e. [start, fence)

template<typename I >
bool	in (const std::pair< I, I > &r, const std::pair< I, I > &range)
	return true if r is contained in range defined as pair<start,fence>, i.e. [start, fence)

template<typename I >
bool	in (I i, const std::pair< I, I > &range)
	return true if i is in range defined as pair<start,fence>, i.e. [start, fence)

double	RMS (const Tensor &t)
	Computes the `‘RMS norm’' of the tensor, defined as tensor->norm() divided by the size of the tensor. More...

bool	operator== (const DensityFittingParams &A, const DensityFittingParams &B)

bool	operator== (const DensityFittingInfo &A, const DensityFittingInfo &B)

template<PureSpinCase2 spin>
RefSCMatrix	spinadapt (const RefSCMatrix &A, const Ref< OrbitalSpace > &bra, const Ref< OrbitalSpace > &ket)
	Takes the 4-index quantity <ij\|A\|kl> and returns, depending on the value of the PureSpinCase2 spin, a Singlet or Triplet spinadapted matrix.

void	antisymmetrize (RefSCMatrix &Aanti, const RefSCMatrix &A, const Ref< OrbitalSpace > &bra, const Ref< OrbitalSpace > &ket, bool accumulate=false)
	Antisymmetrizes 4-index quantity <ij\|A\|kl> -> <ij\|A\|kl> - <ij\|A\|lk> and saves to Aanti. More...

template<bool accumulate>
void	antisymmetrize (RefSCMatrix &Aanti, const RefSCMatrix &A, const Ref< OrbitalSpace > &bra1, const Ref< OrbitalSpace > &bra2, const Ref< OrbitalSpace > &ket1, const Ref< OrbitalSpace > &ket2)
	Generalization of the above. More...

template<bool accumulate>
void	antisymmetrize (RefSymmSCMatrix &Aanti, const RefSymmSCMatrix &A, const Ref< OrbitalSpace > &bra1)
	Specialization of the above to symmetric matrices. More...

template<bool accumulate>
void	antisymmetrize (double Aanti, const double A, const int n)
	Antisymmetrizes square matrix A of size n. More...

template<bool Accumulate>
void	symmetrize (RefSCMatrix &Asymm, const RefSCMatrix &A, const Ref< OrbitalSpace > &bra, const Ref< OrbitalSpace > &ket)
	Symmetrizes 4-index quantity <ij\|A\|kl> -> 1/2 * (<ij\|A\|kl> + <ji\|A\|lk>) and saves to Asymm. More...

template<bool Accumulate, sc::fastpairiter::PairSymm BraSymm, sc::fastpairiter::PairSymm KetSymm>
void	symmetrize12 (RefSCMatrix &Asymm, const RefSCMatrix &A, const Ref< OrbitalSpace > &bra1, const Ref< OrbitalSpace > &bra2, const Ref< OrbitalSpace > &ket1, const Ref< OrbitalSpace > &ket2)
	Generalization of the above. More...

template<bool Accumulate, sc::fastpairiter::PairSymm SrcBraSymm, sc::fastpairiter::PairSymm SrcKetSymm, sc::fastpairiter::PairSymm DstBraSymm, sc::fastpairiter::PairSymm DstKetSymm>
void	symmetrize (RefSCMatrix &Aanti, const RefSCMatrix &A, const Ref< OrbitalSpace > &bra1, const Ref< OrbitalSpace > &bra2, const Ref< OrbitalSpace > &ket1, const Ref< OrbitalSpace > &ket2)
	Symmetrizes/antisymmetrizes bra and/or ket. More...

std::vector< double >	convert (const RefDiagSCMatrix &A)
	Converts RefDiagSCMatrix to std::vector<double>

void	print_f77_mat (const std::string &comment, const double *A, unsigned int nrow, unsigned int ncol, bool transpose=false)
	print out the Fortran-style matrix

RefSymmSCMatrix	to_lower_triangle (const RefSCMatrix &B)
	Returns the lower triangle of the matrix B (which should be symmetric)

void	map (const Ref< DistArray4 > &src, const Ref< OrbitalSpace > &isrc, const Ref< OrbitalSpace > &jsrc, const Ref< OrbitalSpace > &xsrc, const Ref< OrbitalSpace > &ysrc, Ref< DistArray4 > &dest, const Ref< OrbitalSpace > &idest, const Ref< OrbitalSpace > &jdest, const Ref< OrbitalSpace > &xdest, const Ref< OrbitalSpace > &ydest)
	map src to dest (uses MOIndexMap). if dest is a null ptr will clone src

template<typename T >
void	bzerofast (T *s, size_t n)

template<int N>
void	analyze_array (typename sma2::Array< N > &array, const char *name, const sc::Ref< sc::MessageGrp > &grp=0, bool distributed=false)
	Prints out information about an Array. More...

void	count_dgemm (int n, int l, int m, double t)
	Records information about the time take to perform a DGEMM operation.

void	create_domains (const sc::Ref< sc::OneBodyWavefunction > &wfn, int nfzc, const sc::RefSCMatrix &scf_local, std::vector< std::vector< int > > &domains, domainmap_t &domainmap, double distance_threshold, double completeness_threshold, bool all_nondist_pairs, std::vector< double > &interdomain_distances, sma2::Array< 2 > &S_ao, sma2::Array< 2 > &L, double bound, const sc::Ref< sc::MessageGrp > &msg)
	Create maps of occupied orbital pairs to atoms in their domain.

void	create_domains (const sc::Ref< sc::OneBodyWavefunction > &wfn, int nfzc, const sc::RefSCMatrix &scf_local, std::vector< std::vector< int > > &domains, domainmap_t &domainmap, double distance_threshold, double completeness_threshold, domainmap_t &weak_pair_domainmap, double weak_pair_distance_threshold, bool all_nondist_pairs, std::vector< double > &interdomain_distances, sma2::Array< 2 > &S_ao, sma2::Array< 2 > &L, double bound, const sc::Ref< sc::MessageGrp > &msg)
	Create maps of occupied orbital pairs to atoms in their domain for both strong and weak pairs.

sc::RefSCMatrix	convert_complete_to_occupied_vector (const sc::Ref< sc::OneBodyWavefunction > &wfn, const sc::RefSCMatrix &vec)

sc::RefSCMatrix	convert_complete_to_occupied_vector_nosymm (const sc::Ref< sc::OneBodyWavefunction > &wfn, int nfzc, const sc::RefSCMatrix &vec)

sc::RefSCMatrix	pop_local_mo (const sc::Ref< sc::OneBodyWavefunction > &wfn, int nfzc, const sc::RefSymmSCMatrix &ao_overlap, const sc::Ref< sc::MessageGrp > &msg)

template<typename T , typename CreateT , template< typename Elem, typename Alloc=std::allocator< Elem > > class Container>
void	fill_container (CreateT &creator, Container< T > &container)
	Create Container<T> filled with objects of type T created by calling CreateT() repeatedly until it returns zero.

Ref< MP2R12Energy >	construct_MP2R12Energy (Ref< R12EnergyIntermediates > &r12intermediates, bool include_obs_singles, int debug, bool diag)

Ref< MP2R12EnergyUtil_Diag >	generate_MP2R12EnergyUtil_Diag (SpinCase2 spincase2, const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act)

void	firstorder_cusp_coefficients (const SpinCase2 &spincase2, RefSCMatrix &C, const Ref< OrbitalSpace > &i1, const Ref< OrbitalSpace > &i2, const Ref< R12Technology::CorrelationFactor > &corrfactor)
	fills C with coefficients determined by first-order cusp conditions

std::vector< Ref< DistArray4 > >	A_distarray4 (SpinCase2 spincase2, const Ref< R12IntEval > &r12eval)

RefSCMatrix	Onerdm_X_F12 (SpinCase1 spin, const Ref< R12IntEval > &r12eval, int debug)

RefSCMatrix	Onerdm_X_CABS_Singles (SpinCase1 spin, const Ref< R12IntEval > &r12eval, const Ref< R12EnergyIntermediates > &r12intermediates, int debug)

template<typename T >
std::ostream &	operator<< (std::ostream &os, const DA4_Tile< T > &t)

template<typename T >
std::ostream &	operator<< (std::ostream &os, const DA4_Tile34< T > &t)

double	get_element (const TA::TArrayD &array, const std::vector< std::size_t > &ele_idx)

Ref< OrbitalSpace >	compute_canonvir_space (const Ref< FockBuildRuntime > &fb_rtime, const Ref< OrbitalSpace > &A, SpinCase1 spin)
	canonicalize A

void	add_ao_space (const Ref< GaussianBasisSet > &bs, const Ref< Integral > &ints, const Ref< AOSpaceRegistry > &aoreg, const Ref< OrbitalSpaceRegistry > oreg)
	construct and add an AO space to aoreg and oreg

void	remove_ao_space (const Ref< GaussianBasisSet > &bs, const Ref< AOSpaceRegistry > &aoreg, const Ref< OrbitalSpaceRegistry > oreg)
	undo the effect of add_ao_space()

template<size_t N1, size_t N2>
FermionOccupationNBitString< N1+N2 >	operator+ (const FermionOccupationNBitString< N1 > &s1, const FermionOccupationNBitString< N2 > &s2)

template<class CharT , class Traits , size_t Ns>
std::basic_ostream< CharT, Traits > &	operator<< (std::basic_ostream< CharT, Traits > &os, const FermionOccupationNBitString< Ns > &x)

FermionOccupationDBitString	operator+ (const FermionOccupationDBitString &s1, const FermionOccupationDBitString &s2)

template<class CharT , class Traits >
std::basic_ostream< CharT, Traits > &	operator<< (std::basic_ostream< CharT, Traits > &os, const FermionOccupationDBitString &x)

template<class CharT , class Traits >
std::basic_ostream< CharT, Traits > &	operator<< (std::basic_ostream< CharT, Traits > &os, const FermionOccupationBlockString &x)

FermionOccupationBlockString	operator+ (const FermionOccupationBlockString &s1, const FermionOccupationBlockString &s2)

template<class CharT , class Traits , size_t Nb, typename FString >
std::basic_ostream< CharT, Traits > &	operator<< (std::basic_ostream< CharT, Traits > &os, const FermionBasicNCOper< Nb, FString > &o)

std::vector< unsigned int >	index_map_symmtocorrorder (const std::vector< unsigned int > &class1, const std::vector< unsigned int > &class2, const std::vector< unsigned int > &class3, const std::vector< unsigned int > &class4, const std::vector< unsigned int > &class5)
	Returns map from symmetry-blocked orbitals to correlated-order orbitals. More...

std::vector< unsigned int >	index_map_inverse (const std::vector< unsigned int > &map)
	inverts an (isomorphic) index map that maps [0,n) onto itself

ShellData	shell_data (GaussianBasisSet basis, int ish, GaussianBasisSet dfbasis)

const BasisFunctionData	function_data (const Ref< GaussianBasisSet > &basis, int ish, const Ref< GaussianBasisSet > &dfbasis)

template<typename Range >
auto	shell_range (const ShellBlockData< Range > &block) -> const decltype(block.shell_range)&

template<typename Range >
const Range &	shell_range (const ShellBlockSkeleton< Range > &skeleton)

template<typename ShellRange >
range_of< BasisFunctionData >	function_range (const ShellBlockData< ShellRange > &block)

template<>
range_of< BasisFunctionData >	function_range (const ShellBlockData< range_of< ShellData >> &block)

template<typename ShellRange1 , typename ShellRange2 >
auto	threaded_shell_block_pair_range (const ShellBlockData< ShellRange1 > &iblk, const ShellBlockData< ShellRange2 > &jblk, int ithr, int nthr) -> decltype(thread_over_range(product_range(iblk.shell_range, jblk.shell_range), ithr, nthr))

void	do_threaded (int nthread, const std::function< void(int)> &f)

void	get_split_range_part (const Ref< MessageGrp > &msg, int full_begin, int full_end, int &out_begin, int &out_size)

void	get_split_range_part (int me, int n, int full_begin, int full_end, int &out_begin, int &out_size)

boost::property_tree::ptree &	write_xml (const CADFCLHF::ScreeningStatistics &obj, boost::property_tree::ptree &parent, const XMLWriter &writer)

boost::property_tree::ptree &	write_xml (const CADFCLHF::ScreeningStatistics::Iteration &obj, boost::property_tree::ptree &parent, const XMLWriter &writer)

std::string	data_size_to_string (size_t t)

template<typename DataContainer >
range_of< DataContainer >	basis_element_range (GaussianBasisSet *basis, OptionalRefParameter< GaussianBasisSet > dfbasis, int first_index, int last_index, int block_offset=NotAssigned)

template<typename DataContainer >
range_of< DataContainer >	basis_element_range (GaussianBasisSet *basis, int last_index)

template<typename DataContainer >
range_of< DataContainer >	basis_element_range (GaussianBasisSet basis, GaussianBasisSet dfbasis=0, int last_index=NoLastIndex)

template<typename DataContainer >
range_of< DataContainer >	basis_element_range (GaussianBasisSet *basis, int first_index, int last_index)

template<typename Iterable >
boost::enable_if< boost::is_convertible< typename Iterable::value_type, int >, range_of< ShellData, typename Iterable::iterator >>::type	shell_range (const Iterable &index_iterable, GaussianBasisSet basis, GaussianBasisSet dfbasis=0)

template<typename Iterable >
boost::enable_if< boost::is_convertible< typename Iterable::value_type, int >, range_of< BasisFunctionData, typename Iterable::iterator const >>::type	function_range (const Iterable &index_iterable, GaussianBasisSet basis, GaussianBasisSet dfbasis=0)

template<typename Iterator >
range_of< ShellData, Iterator >	shell_range (const ShellData::with_iterator< Iterator > &begin, const ShellData::with_iterator< Iterator > &end)

template<typename Iterator , typename Iterator2 >
range_of< ShellData, Iterator >	shell_range (const ShellData::with_iterator< Iterator > &begin, const Iterator2 &end)

template<typename Iterator >
range_of< ShellData, Iterator >	shell_range (const Iterator &begin, const Iterator &end, GaussianBasisSet basis, GaussianBasisSet dfbasis)

template<typename Iterator >
range_of< BasisFunctionData, Iterator >	function_range (const BasisFunctionData::with_iterator< Iterator > &begin, const BasisFunctionData::with_iterator< Iterator > &end)

template<typename... Args>
range_of< ShellData >	shell_range (GaussianBasisSet *basis, Args &&... args)

template<typename... Args>
range_of< BasisFunctionData >	function_range (GaussianBasisSet *basis, Args &&... args)

range_of< BasisFunctionData >	function_range (const ShellData &ish)

range_of_shell_blocks	shell_block_range (GaussianBasisSet *basis, OptionalRefParameter< GaussianBasisSet > dfbasis=0, int first_index=0, int last_index=NoLastIndex, int reqs=SameCenter, int target_size=DEFAULT_TARGET_BLOCK_SIZE)

range_of_shell_blocks	shells_blocked_by_atoms (GaussianBasisSet *basis, OptionalRefParameter< GaussianBasisSet > dfbasis=0)

std::ostream &	operator<< (std::ostream &out, const ShellData &ish)

template<typename Range >
std::ostream &	operator<< (std::ostream &out, const ShellBlockData< Range > &blk)

range_of< BasisFunctionData >	iter_functions_on_center (const Ref< GaussianBasisSet > &basis, int center, const OptionalRefParameter< GaussianBasisSet > &dfbasis=0)

range_of< ShellData >	iter_shells_on_center (GaussianBasisSet *basis, int center, const OptionalRefParameter< GaussianBasisSet > &dfbasis=0)

joined_range_of< ShellData >	iter_shells_on_centers (const Ref< GaussianBasisSet > &basis, int center1, int center2, const OptionalRefParameter< GaussianBasisSet > &dfbasis=0)

range_of_shell_blocks	iter_shell_blocks_on_center (const Ref< GaussianBasisSet > &basis, int center, const OptionalRefParameter< GaussianBasisSet > &dfbasis=0, int reqs=SameCenter, int target_size=DEFAULT_TARGET_BLOCK_SIZE)

template<typename Iterator >
valued_range_of< ShellDataWithValue, Iterator >	shell_range (const ShellDataWithValue::with_iterator< Iterator > &begin, const ShellDataWithValue::with_iterator< Iterator > &end)

template<typename Iterator , typename Iterator2 >
valued_range_of< ShellData, Iterator >	shell_range (const ShellDataWithValue::with_iterator< Iterator > &begin, const Iterator2 &end)

template<typename Iterator >
valued_range_of< ShellData, Iterator >	shell_range (const basis_element_with_value_iterator< ShellData, Iterator > &begin, const basis_element_with_value_iterator< ShellData, Iterator > &end)

template<typename Iterable >
range_of_shell_blocks< typename Iterable::const_iterator >	shell_block_range (const Iterable &shlist, GaussianBasisSet basis, GaussianBasisSet dfbasis=0, int requirements=SameCenter, int target_size=DEFAULT_TARGET_BLOCK_SIZE)

template<typename ShellRange >
range_of_shell_blocks< typename ShellRange::iterator::base_iterator, ShellRange >	shell_block_range (const ShellBlockData< ShellRange > &iblk, int requirements=SameCenter, int target_size=DEFAULT_TARGET_BLOCK_SIZE)

range_of_shell_blocks< typename OrderedShellList::index_iterator >	shell_block_range (const OrderedShellList &shlist, int requirements=SameCenter, int target_size=DEFAULT_TARGET_BLOCK_SIZE)

bool	operator== (const OrbitalSpace &space1, const OrbitalSpace &space2)

MOIndexMap	operator<< (const OrbitalSpace &space2, const OrbitalSpace &space1)
	s2<<s1 returns map from s1 to s2. More...

std::vector< int >	map (const OrbitalSpace &space2, const OrbitalSpace &space1, bool expect_same_bases=true)
	same as operator<<(), except if some orbital in space1 is not contained in space2, map it to -1. More...

SparseMOIndexMap	sparsemap (const OrbitalSpace &space2, const OrbitalSpace &space1, double hardzero=1e-12)
	sparsemap(s2,s1) returns a sparse one-to-one map from s1 to s2. More...

RefSCMatrix	transform (const OrbitalSpace &space2, const OrbitalSpace &space1, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit())
	transform(s2,s1) returns matrix that transforms s1 to s2. More...

RefSCMatrix	overlap (const OrbitalSpace &space2, const OrbitalSpace &space1, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit())
	overlap(s2,s1) returns the overlap matrix between s2 and s1. More...

bool	in (const OrbitalSpace &s1, const OrbitalSpace &s2)
	in(s1,s2) returns true if s1 is in s2

std::pair< std::string, Ref< OrbitalSpace > >	make_keyspace_pair (const Ref< OrbitalSpace > &space, SpinCase1 spin=AnySpinCase1)
	helper function to form a key/space pair from a OrbitalSpace

std::string	new_unique_key (const Ref< OrbitalSpaceRegistry > &oreg)
	helper function to create a key basename (i.e. More...

Ref< OrbitalSpace >	orthogonalize (const std::string &id, const std::string &name, const Ref< GaussianBasisSet > &bs, const Ref< Integral > &integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int &nlindep)
	Compute span of bs and create corresponding mospace referred to by name. More...

Ref< OrbitalSpace >	gen_project (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const std::string &id, const std::string &name, double lindep_tol)
	Project space1 on space2. More...

Ref< OrbitalSpace >	orthog_comp (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const std::string &id, const std::string &name, double lindep_tol)
	Compute subspace X2 of space2 which is orthogonal complement to space1, i.e., C1.S12.X2=0, where 0 is the null matrix.

template<IntegralOneBodyMethod IntMethod>
RefSCMatrix	compute_obints (const Ref< OrbitalSpace > &space_bra, const Ref< OrbitalSpace > &space_ket)
	compute one-body integral matrix in the space of space_bra and space_ket (space_bra != space_ket)

template<IntegralOneBodyMethod IntMethod>
RefSymmSCMatrix	compute_obints (const Ref< OrbitalSpace > &space)
	compute one-body integral matrix between in the basis of space

RefSCMatrix	compute_overlap_ints (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2)
	compute overlap between space1 and space2

void	compute_multipole_ints (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, RefSCMatrix &MX, RefSCMatrix &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY, RefSCMatrix &MZZ, RefSCMatrix &MXY, RefSCMatrix &MXZ, RefSCMatrix &MYZ)
	Compute electric dipole and quadrupole moment matrices in the basis of space1 and space2.

unsigned int	nspincases1 (bool spin_polarized)
	Returns the number of unique spin cases (1 or 2)

unsigned int	nspincases2 (bool spin_polarized)
	Returns the number of unique combinations of 2 spin cases (1 or 3)

unsigned int	npurespincases2 ()
	Returns the number of pure 2 spin cases.

SpinCase1	case1 (SpinCase2 S)
	returns the first spin case of the 2-spin S

SpinCase1	case2 (SpinCase2 S)
	returns the second spin case of the 2-spin S

SpinCase2	case12 (SpinCase1 S1, SpinCase1 S2)
	combines 2 spins to give 1 2-spin

SpinCase1	other (SpinCase1 S)
	given 1-spin return the other 1-spin

std::string	to_string (SpinCase1 S)

std::string	to_string (SpinCase2 S)

std::string	to_string (PureSpinCase2 S)

SpinCase1	to_spincase1 (const std::string &key)

SpinCase2	to_spincase2 (const std::string &key)

PureSpinCase2	to_purespincase2 (const std::string &key)

std::string	prepend_spincase (SpinCase1 S, const std::string &R, bool lowercase=false)
	Prepend string representation of S to R and return.

std::string	prepend_spincase (SpinCase2 S, const std::string &R, bool lowercase=false)
	Prepend string representation of S to R and return.

std::string	prepend_spincase (PureSpinCase2 S, const std::string &R, bool lowercase=false)
	Prepend string representation of S to R and return.

template<class T >
T *	get_pointer (const sc::Ref< T > &ref)

bool	operator== (const DistArray4Dimensions &A, const DistArray4Dimensions &B)

Ref< DistArray4 >	make_distarray4 (int num_te_types, int ni, int nj, int nx, int ny, DistArray4Storage storage=DistArray4Storage_XY)

Ref< DistArray4 >	extract (const Ref< DistArray4 > &A, unsigned int te_type, double scale=1.0)
	extracts te_type from A

Ref< DistArray4 >	permute23 (const Ref< DistArray4 > &src)
	creates an array in which indices 2 and 3 are permuted

Ref< DistArray4 >	permute34 (const Ref< DistArray4 > &src)
	creates an array in which indices 3 and 4 are permuted

Ref< DistArray4 >	permute12 (const Ref< DistArray4 > &src)
	creates an array in which indices 1 and 2 are permuted

void	axpy (const Ref< DistArray4 > &X, double a, const Ref< DistArray4 > &Y, double scale=1.0)
	axpy followed by scaling: Y += aX; Y = scale.

void	antisymmetrize (const Ref< DistArray4 > &A)
	antisymmetrizes the 4-index array in-place: <ij\|xy> = ( (ij\|xy) + (ji\|yx) - (ij\|yx) - (ji\|xy) ) / 2 More...

void	symmetrize (const Ref< DistArray4 > &A)
	symmetrizes the 4-index array in-place: <ij\|xy> = ( (ij\|xy) + (ji\|yx) ) / 2 More...

void	contract34 (Ref< DistArray4 > &braket, double scale, const Ref< DistArray4 > &bra, unsigned int intsetidx_bra, const Ref< DistArray4 > &ket, unsigned int intsetidx_ket, int debug=0)
	contracts ijxy ("bra") with klxy ("ket") to produce ijkl ("braket")

void	contract34_DA4_RefMat (Ref< DistArray4 > &braket, double scale, const Ref< DistArray4 > &bra, unsigned int intsetidx_bra, const RefSCMatrix &ket, const int MatBra1Dim, const int MatBra2Dim)
	contracts ijxy("bra") with klxy ("ket", a RefSCMatrix) to produce ijkl ("braket"); The last two arguments definie the dimension for the resultant DistArray4 object, since a RefSCMatrix itself only gives the the product of dimensions

void	contract_DA4_RefMat_k2b2_34 (Ref< DistArray4 > &braket, double scale, const Ref< DistArray4 > &bra, unsigned int intsetidx_bra, const RefSCMatrix &ket, const int MatBra1Dim, const int MatBra2Dim)
	Contract X^Aj_ik = DA^Ax_iy * M^jk_xy; This is written for spin free[2]R12, where rdm matrices can be easily permuted to assume the needed form; while write a general function involving, say, M^jy_kx would need to permute k&y, which then needs the dimension information. More...

void	contract_DA4_RefMat_k1b2_34 (Ref< DistArray4 > &braket, double scale, const Ref< DistArray4 > &bra, unsigned int intsetidx_bra, const RefSCMatrix &ket, const int MatBra1Dim, const int MatBra2Dim)
	Contract X^Aj_ik = DA^Ax_yi * M^jk_xy; procedure: DA'^Ax_iy <- DA^Ax_yi from permute34 DA''^Ai_xy <- DA'^Ax_iy from permute23 then C^Ai_jk <- DA'^Ai_xy ** M^jk_xy from contract34_DA4_RefMat then X^Aj_ik <- C^Ai_jk from permute23 again.

void	contract3 (const Ref< DistArray4 > &ijxy, const RefSCMatrix &T, Ref< DistArray4 > &ijzy)
	contracts ijxy with T_xz to produce ijzy

void	contract4 (const Ref< DistArray4 > &ijxy, const RefSCMatrix &T, Ref< DistArray4 > &ijxz)
	contracts ijxy with T_yz to produce ijxz

RefSCMatrix &	operator<< (RefSCMatrix &dst, const Ref< DistArray4 > &src)
	copies contents of src into dst

RefSCMatrix &	copy_to_RefSCMat (RefSCMatrix &dst, const Ref< DistArray4 > &src, const int tensor_type)
	copy a specific tensor to RefSCMatrix

RefSCMatrix	copy_to_RefSCMat (const Ref< DistArray4 > &src, int tensor_index)

template<class C , class I >
void	erase_elements_by_value (C &container, I begin, I end)

template<typename F >
double	linsolv_conjugate_gradient (F &a, const RefSCMatrix &b, RefSCMatrix &x, const RefSCMatrix &preconditioner, double convergence_target=-1.0)
	Solves linear system a(x) = b using conjugate gradient solver where a is a linear function of x. More...

size_t	size (const RefSCMatrix &m)

RefSCMatrix	clone (const RefSCMatrix &m)

RefSCMatrix	copy (const RefSCMatrix &m)

double	minabs_value (const RefSCMatrix &m)

double	maxabs_value (const RefSCMatrix &m)

void	vec_multiply (RefSCMatrix &m1, const RefSCMatrix &m2)

double	dot_product (const RefSCMatrix &m1, const RefSCMatrix &m2)

void	scale (RefSCMatrix &m, double scaling_factor)

void	daxpy (RefSCMatrix &y, double a, const RefSCMatrix &x)

void	assign (RefSCMatrix &m1, const RefSCMatrix &m2)

double	norm2 (const RefSCMatrix &m)

void	print (const RefSCMatrix &m, const char *label)

void	dist_diagonalize (int n, int m, double a, double d, double *v, const Ref< MessageGrp > &)

RefSCVector	operator* (double, const RefSCVector &)

RefSCMatrix	operator* (double, const RefSCMatrix &)
	Allow multiplication with a scalar on the left.

RefSymmSCMatrix	operator* (double, const RefSymmSCMatrix &)
	Allow multiplication with a scalar on the left.

RefDiagSCMatrix	operator* (double, const RefDiagSCMatrix &)
	Allow multiplication with a scalar on the left.

template<>
void	FromStateIn< sc::RefSCVector > (sc::RefSCVector &t, StateIn &so, int &count)
	specialization for RefSCVector

template<>
void	FromStateIn< sc::RefSCMatrix > (sc::RefSCMatrix &t, StateIn &so, int &count)
	specialization for RefSCMatrix

template<>
void	FromStateIn< sc::RefSymmSCMatrix > (sc::RefSymmSCMatrix &t, StateIn &so, int &count)
	specialization for RefSymmSCMatrix

template<>
void	FromStateIn< sc::RefDiagSCMatrix > (sc::RefDiagSCMatrix &t, StateIn &so, int &count)
	specialization for RefDiagSCMatrix

template<>
void	ToStateOut< sc::RefSCVector > (const sc::RefSCVector &t, StateOut &so, int &count)
	specialization for RefSCVector

template<>
void	ToStateOut< sc::RefSCMatrix > (const sc::RefSCMatrix &t, StateOut &so, int &count)
	specialization for RefSCMatrix

template<>
void	ToStateOut< sc::RefSymmSCMatrix > (const sc::RefSymmSCMatrix &t, StateOut &so, int &count)
	specialization for RefSymmSCMatrix

template<>
void	ToStateOut< sc::RefDiagSCMatrix > (const sc::RefDiagSCMatrix &t, StateOut &so, int &count)
	specialization for RefDiagSCMatrix

SCMatrix3	operator* (double, const SCMatrix3 &)

SCMatrix3	rotation_mat (const SCVector3 &, const SCVector3 &, double theta)

SCMatrix3	rotation_mat (const SCVector3 &, const SCVector3 &)

SCMatrix3	rotation_mat (const SCVector3 &, double theta)

SCMatrix3	reflection_mat (const SCVector3 &)

int	delta (int i, int j)

void	lapack_svd (const RefSCMatrix &A, RefSCMatrix &U, RefDiagSCMatrix &Sigma, RefSCMatrix &V)
	Uses LAPACK's DGESVD to perform SVD of A: A = U * Sigma * V.

double	lapack_linsolv_symmnondef (const RefSymmSCMatrix &A, RefSCVector &X, const RefSCVector &B)
	Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a single vector. More...

double	lapack_linsolv_symmnondef (const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B)
	Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a set of vectors. More...

double	lapack_linsolv_symmnondef (const double AP, int nA, double Xt, const double *Bt, int ncolB)
	Same as above, except uses C-style arrays already. More...

void	lapack_invert_symmnondef (RefSymmSCMatrix &A, double condition_number_threshold=0.0)
	invert symmetric non-definite matrix using DSPTRF LAPACK routine that implements the Bunch-Kaufman diagonal pivoting method. More...

void	lapack_dpf_symmnondef (const RefSymmSCMatrix &A, double AF, blasint ipiv, double condition_number_threshold=0.0)
	Compute factorization of a symmetric non-definite matrix using DSPTRF LAPACK routine that implements the Bunch-Kaufman diagonal pivoting method. More...

void	lapack_invert_symmposdef (RefSymmSCMatrix &A, double condition_number_threshold=0.0)
	invert symmetric positive-definite matrix using DPPTRF LAPACK routine that implements the Cholesky method. More...

void	lapack_linsolv_dpf_symmnondef (const double A, int nA, const double AF, const blasint ipiv, double Xt, const double *Bt, int ncolB, bool refine=true)
	Solves a symmetric indefinite system of linear equations AX=B, where A is held in packed storage, using the factorization computed by lapack_dpf_symmnondef. More...

double	linsolv_symmnondef_jacobi (const RefSymmSCMatrix &A, RefSCVector &X, const RefSCVector &B)
	Solves symmetric non-definite linear system AX = B, where B is a RefSCVector, using Jacobi solver. More...

double	linsolv_symmnondef_cg (const RefSymmSCMatrix &A, RefSCVector &X, const RefSCVector &B)
	Solves symmetric non-definite linear system AX = B, where B is a RefSCVector, using conjugate gradient solver. More...

void	lapack_cholesky_symmposdef (const RefSymmSCMatrix &A, double *AF, double condition_number_threshold=0.0)
	Compute factorization of a symmetric positive-definite matrix using DPPTRF LAPACK routine that implements the Cholesky method. More...

void	lapack_linsolv_cholesky_symmposdef (const double A, int nA, const double AF, double Xt, const double Bt, int ncolB, bool refine=true)
	Solves a symmetric indefinite system of linear equations AX=B, where A is held in packed storage, using the factorization computed by lapack_cholesky_symmnondef. More...

void	scmat_perform_op_on_blocks (const Ref< SCElementOp > &op, const Ref< SCMatrixBlockList > &blocklist)

void	canonicalize_column_phases (RefSCMatrix &A)
	Canonicalize phases of SCMatrix A phases are canonical when the largest-magnitude coefficient in each column is positive.

template<class RefSCMat >
void	print_scmat_norms (const RefSCMat &A, const std::string &label, std::ostream &os=ExEnv::out0())
	Compute and print out neatly various matrix norms of A.

SCVector3	operator* (double, const SCVector3 &)

std::ostream &	operator<< (std::ostream &, const SCVector3 &)

bool	operator== (const SCVector3 &a, const SCVector3 &b)

bool	operator!= (const SCVector3 &a, const SCVector3 &b)

void	ToStateOut (const mpqc::ci::Config &a, StateOut &so, int &count)
	writes Config to sc::StateOut

void	FromStateIn (mpqc::ci::Config &a, StateIn &si, int &count)
	reads Config from sc::StateIn

template<class T >
DescribedClass *	create ()
	This is used to pass a function that make void constructor calls to the ClassDesc constructor.

template<class T >
DescribedClass *	create (const Ref< KeyVal > &keyval)
	This is used to pass a function that make KeyVal constructor calls to the ClassDesc constructor.

template<class T >
DescribedClass *	create (StateIn &statein)
	This is used to pass a function that make StateIn constructor calls to the ClassDesc constructor.

template<class T >
ClassDesc *	class_desc ()
	Return the ClassDesc corresponding to template argument.

ClassDesc *	class_desc (DescribedClass *d)
	Return the ClassDesc corresponding to the exact type for the argument.

template<class T >
T	require_dynamic_cast (DescribedClass p, const char errmsg,...)
	Attempt to cast a DescribedClass pointer to a DescribedClass descendent. More...

template<class T >
T	require_dynamic_cast (const DescribedClass p, const char errmsg,...)
	Attempt to cast a const DescribedClass pointer to a DescribedClass descendent. More...

std::string::size_type	string_distance (const std::string &str1, const std::string &str2)
	computes Damerau�Levenshtein distance between two strings More...

template<class T >
T **	new_c_array2 (int l, int m, T)

template<class T >
T **	new_zero_c_array2 (int l, int m, T)

template<class T >
void	delete_c_array2 (T **b)

template<class T >
T ***	new_c_array3 (int l, int m, int n, T)

template<class T >
T ***	new_zero_c_array3 (int l, int m, int n, T)

template<class T >
void	delete_c_array3 (T ***b)

template<class T >
int	compare (const T &k1, const T &k2)

template<typename STLContainer >
STLContainer	merge (const std::vector< STLContainer > &containers)

template<typename STLContainer >
STLContainer	sum_merge (const std::vector< STLContainer > &containers)

size_t	distsize_to_size (const distsize_t &a)

size_t	align_pool_data (size_t size)

void *	align_pool_data (void *ptr)

size_t	align_pool_data_downward (size_t size)

void *	align_pool_data_downward (void *ptr)

std::ostream &	operator<< (std::ostream &, const KeyValValue &)

template<typename T >
T *	allocate (std::size_t size)
	allocate and deallocate array of data using new or new[] (delete or delete[]) and using default ConsumableResources object

template<typename T >
void	deallocate (T *&array)
	this version will set array to 0 upon return More...

template<typename T >
void	deallocate (T *const &array)

template<typename T >
void	manage_array (T *const &array, std::size_t size)
	manage or unmanaged array of data using default ConsumableResources object

template<typename T >
void	unmanage_array (T *const &array)

std::ios &	indent (std::ios &)

std::ios &	decindent (std::ios &)

std::ios &	incindent (std::ios &)

std::ios &	skipnextindent (std::ios &)

std::ostream &	operator<< (std::ostream &, const scprintf &)

void	ieee_trap_errors ()

template<typename... Iterables>
boost::iterator_range< product_iterator< Iterables... > >	product_range (Iterables &&... iterables)

template<typename Range , bool base_can_be_advanced = false>
boost::iterator_range< threaded_iterator< typename iterable_iterator< Range >::type > >	thread_over_range (Range &&range, int ithr, int nthr)

template<typename Range , bool base_can_be_advanced = false>
boost::iterator_range< threaded_iterator< typename iterable_iterator< Range >::type > >	thread_node_parallel_range (Range &&range, int n_node, int me, int nthread, int ithr)

template<typename... T>
auto	zip (const T &... containers) -> boost::iterator_range< boost::zip_iterator< decltype(boost::make_tuple(std::begin(containers)...))>>

template<typename T1 , typename T2 >
std::ostream &	operator<< (std::ostream &os, const std::pair< T1, T2 > &val)

char *	strdup (const char *string)

template<typename AccumulateToType = std::atomic_uint_fast64_t>
auto_time_accumulator< std::chrono::nanoseconds, std::chrono::high_resolution_clock, AccumulateToType >	make_auto_timer (AccumulateToType &dest)

void	tim_enter (const char *) TIMER_DEPRECATED

void	tim_exit (const char *) TIMER_DEPRECATED

void	tim_change (const char *) TIMER_DEPRECATED

void	tim_set_default (const char *) TIMER_DEPRECATED

void	tim_enter_default () TIMER_DEPRECATED

void	tim_exit_default () TIMER_DEPRECATED

void	tim_print (int) TIMER_DEPRECATED

template<typename T >
boost::enable_if< boost::is_base_of< XMLWritable, typename boost::decay< T >::type >, ptree & >::type	write_xml (const Ref< T > &obj, ptree &parent, const XMLWriter &writer)

template<typename T >
ptree &	write_xml (const Ref< T > &obj, typename boost::disable_if_c< boost::is_base_of< XMLWritable, typename boost::decay< T >::type >::value or not boost::is_base_of< RefCount, typename boost::decay< T >::type >::value, ptree & >::type const &parent, const XMLWriter &writer)

ptree &	write_xml (XMLWritable &, ptree &, const XMLWriter &)

ptree &	write_xml (const SCVector3 &, ptree &, const XMLWriter &)

ptree &	write_xml (const SCVector &, ptree &, const XMLWriter &)

ptree &	write_xml (const Grid &, ptree &, const XMLWriter &)

ptree &	write_xml (const Units &, ptree &, const XMLWriter &)

ptree &	write_xml (const Eigen::MatrixXd &, ptree &, const XMLWriter &)

ptree &	write_xml (const Eigen::VectorXd &, ptree &, const XMLWriter &)

ptree &	write_xml (const std::vector< double > &, ptree &, const XMLWriter &)

template<typename Derived >
ptree &	write_xml (const Eigen::MatrixBase< Derived > &, ptree &, const XMLWriter &)

template<typename Derived , unsigned int ViewMode>
ptree &	write_xml (const Eigen::TriangularView< Derived, ViewMode > &obj, ptree &parent, const XMLWriter &writer)

template<template< typename... > class Container, template< typename... > class TupleType, typename... NumTypes>
boost::enable_if_c< boost::is_convertible< Container< TupleType< NumTypes... > >, std::vector< TupleType< NumTypes... > > >::value and boost::mpl::and_< boost::mpl::or_< boost::is_integral< NumTypes >, boost::is_floating_point< NumTypes > >... >::value, ptree & >::type	write_xml (const Container< TupleType< NumTypes... >> &obj, ptree &parent, const XMLWriter &writer)

	BOOST_PARAMETER_FUNCTION ((void), write_to_xml_file, sc::parameter::tag,(required(object, ))(optional XMLWRITER_KV_OPTIONAL_PARAMS(root_name, (is_convertible< mpl::_, std::string >), std::string("mpqc"))))

	BOOST_PARAMETER_FUNCTION ((void), begin_xml_context, parameter::tag,(required(name, *(is_convertible< mpl::_, std::string >)))(optional XMLWRITER_KV_OPTIONAL_PARAMS))

	BOOST_PARAMETER_FUNCTION ((void), end_xml_context, parameter::tag,(optional(name, *(is_convertible< mpl::_, std::string >), XMLWRITER_FILENAME_NOT_GIVEN)))

template<typename T , typename MapType >
boost::enable_if< is_convertible< MapType, bool >, void >::type	_write_as_xml_impl (T &&object, const std::string &tag_name, const MapType &attrs)

template<typename T , typename MapType >
boost::enable_if< boost::mpl::not_< is_convertible< MapType, bool > >, void >::type	_write_as_xml_impl (T &&object, const std::string &tag_name, const MapType &attrs)

	BOOST_PARAMETER_FUNCTION ((void), write_as_xml, parameter::tag,(required(name, )(object, ))(optional(attributes, *, false)))

template<class T >
std::ostream &	operator<< (std::ostream &os, const Ref< T > &r)

mat3	identity2D ()

mat3	translation2D (const vec2 &v)

mat3	rotation2D (const vec2 &Center, const double angleDeg)

mat3	scaling2D (const vec2 &scaleVector)

mat4	identity3D ()

mat4	translation3D (const vec3 &v)

mat4	rotation3D (const vec3 &Axis, const double angleDeg)

mat4	scaling3D (const vec3 &scaleVector)

mat4	perspective3D (const double d)

void	find_int_parameter_in_appearance_stack (Stack< Ref< Appearance > > &stack, Parameter< int > &(Appearance::*access)(), int &result)

void	polysphere (int maxlevel, const Ref< RenderedPolygons > &poly)

template<typename T >
void	FromStateIn (T &t, StateIn &si, int &count)

template<typename T >
void	FromStateIn (Ref< T > &t, StateIn &so, int &count)
	specialization for Ref<SavableState>

template<typename T >
void	ToStateOut (const T &t, StateOut &so, int &count)

template<typename T >
void	ToStateOut (const Ref< T > &t, StateOut &so, int &count)
	specialization for Ref<SavableState>

Variables
const typedef ClassDesc *	CClassDescP

ForceLink< RedundMolecularCoor >	molecule_force_link_a_

ForceLink< CartMolecularCoor >	molecule_force_link_b_

ForceLink< SymmMolecularCoor >	molecule_force_link_c_

ForceLink< TaylorMolecularEnergy >	molecule_force_link_d_

ForceLink< MolecularFrequencies >	molecule_force_link_e_

ForceLink< RenderedStickMolecule >	molecule_force_link_f_

ForceLink< RenderedBallMolecule >	molecule_force_link_g_

ForceLink< RenderedMolecularSurface >	molecule_force_link_h_

ForceLink< VDWShape >	molecule_force_link_i_

ForceLink< DiscreteConnollyShape >	molecule_force_link_j_

ForceLink< ConnollyShape >	molecule_force_link_k_

ForceLink< FinDispMolecularHessian >	molecule_force_link_l_

ForceLink< FinDispMolecularGradient >	molecule_force_link_m_

ForceLink< MolecularFragment >	molecule_force_link_n_

ForceLink< WriteMolden >	molecule_force_link_o_

ForceLink< UncontractedBasisSet >	basis_force_link_a_

ForceLink< SplitBasisSet >	basis_force_link_b_

ForceLink< LSelectBasisSet >	basis_force_link_c_

ForceLink< UnionBasisSet >	basis_force_link_d_

ForceLink< WriteBasisGrid >	basis_force_link_e_

ForceLink< CI >	ci_force_link_a_

ForceLink< RadialAngularIntegrator >	dft_force_link_a_

ForceLink< NElFunctional >	dft_force_link_b_

ForceLink< XalphaFunctional >	dft_force_link_c_

ForceLink< SlaterXFunctional >	dft_force_link_d_

ForceLink< Becke88XFunctional >	dft_force_link_e_

ForceLink< LYPCFunctional >	dft_force_link_f_

ForceLink< CLKS >	dft_force_link_h_

ForceLink< UKS >	dft_force_link_i_

ForceLink< VWN5LCFunctional >	dft_force_link_j_

ForceLink< VWN3LCFunctional >	dft_force_link_k_

ForceLink< PW92LCFunctional >	dft_force_link_l_

ForceLink< PBEXFunctional >	dft_force_link_m_

ForceLink< PBECFunctional >	dft_force_link_n_

ForceLink< P86CFunctional >	dft_force_link_o_

ForceLink< PW91XFunctional >	dft_force_link_p_

ForceLink< PW86XFunctional >	dft_force_link_q_

ForceLink< PZ81LCFunctional >	dft_force_link_r_

ForceLink< G96XFunctional >	dft_force_link_s_

ForceLink< VWN1LCFunctional >	dft_force_link_t_

ForceLink< VWN2LCFunctional >	dft_force_link_u_

ForceLink< VWN4LCFunctional >	dft_force_link_v_

ForceLink< PW91CFunctional >	dft_force_link_w_

ForceLink< HSOSKS >	dft_force_link_x_

ForceLink< VWNLCFunctional >	dft_force_link_y_

ForceLink< NewP86CFunctional >	dft_force_link_z_

ForceLink< AM05Functional >	dft_force_link_aa_

ForceLink< BEMSolventH >	dft_force_link_ab_

ForceLink< ETraIn >	etrain_force_link_a_

ForceLink< DensityFitting >	lcao_force_link_a_

ForceLink< SuperpositionOfAtomicDensities >	lcao_force_link_b_

ForceLink< IntegralLibint2 >	libint2_force_link_a_

ForceLink< LMP2 >	lmp2_force_link_a_

ForceLink< MBPT2 >	mbpt_force_link_a_

ForceLink< MP2BasisExtrap >	mbpt_force_link_b_

ForceLink< MBPT2_R12 >	mbptr12_force_link_a_

ForceLink< PT2R12 >	mbptr12_force_link_b_

ForceLink< SpinOrbitalPT2R12 >	mbptr12_force_link_c_

ForceLink< ManyBodyWavefunction >	nbody_force_link_a_

ForceLink< SD_RefWavefunction >	nbody_force_link_b_

ForceLink< PsiCLHF >	psi_force_link_a_

ForceLink< PsiHSOSHF >	psi_force_link_b_

ForceLink< PsiUHF >	psi_force_link_c_

ForceLink< PsiCCSD >	psi_force_link_d_

ForceLink< PsiCCSD_T >	psi_force_link_e_

ForceLink< PsiRASCI >	psi_force_link_h_

ForceLink< PsiRDMTwo >	psi_force_link_j_

ForceLink< CLHF >	scf_force_link_a_

ForceLink< HSOSHF >	scf_force_link_b_

ForceLink< OSSHF >	scf_force_link_c_

ForceLink< TCHF >	scf_force_link_d_

ForceLink< UHF >	scf_force_link_e_

ForceLink< FockBuildCLHF >	scf_force_link_f_

ForceLink< ElectronDensity >	wfn_force_link_a_

ForceLink< Orbital >	wfn_force_link_b_

ForceLink< ExtendedHuckelWfn >	wfn_force_link_d_

ForceLink< WriteElectrostaticPotential >	wfn_force_link_e_

ForceLink< HCoreWfn >	wfn_force_link_f_

ForceLink< OBWfnRDMOne >	wfn_force_link_g_

ForceLink< OBWfnRDMTwo >	wfn_force_link_h_

ForceLink< DistArray4_MemoryGrp >	math_distarray4_force_link_a_

ForceLink< DistArray4_Node0File >	math_distarray4_force_link_b_

ForceLink< DistArray4_MPIIO >	math_distarray4_force_link_c_

ForceLink< QNewtonOpt >	optimize_force_link_a_

ForceLink< GDIISOpt >	optimize_force_link_b_

ForceLink< EFCOpt >	optimize_force_link_c_

ForceLink< BFGSUpdate >	optimize_force_link_d_

ForceLink< PowellUpdate >	optimize_force_link_e_

ForceLink< SteepestDescentOpt >	optimize_force_link_f_

ForceLink< NewtonOpt >	optimize_force_link_g_

ForceLink< MCSearch >	optimize_force_link_h_

ForceLink< ReplSCMatrixKit >	math_scmat_force_link_a_

ForceLink< DistSCMatrixKit >	math_scmat_force_link_b_

ForceLink< ProcMessageGrp >	group_force_link_0_

ForceLink< ProcMemoryGrp >	group_force_link_1_

const int	pool_data_alignment_bit = 3

const size_t	pool_data_alignment = 1<<pool_data_alignment_bit

const int	PoolData_aligned_size

ForceLink< OOGLRender >	render_force_link_a_

ForceLink< RenderedSphere >	render_force_link_b_

ForceLink< RenderedPolylines >	render_force_link_c_

ForceLink< Appearance >	render_force_link_d_

ForceLink< Material >	render_force_link_e_

ForceLink< Transform >	render_force_link_f_

ForceLink< SavableStateProxy, const Ref< KeyVal > & >	state_force_link_a_

Detailed Description

Contains all MPQC code up to version 3.

Function Documentation

◆ analyze_array()

template<int N>

void sc::analyze_array	(	typename sma2::Array< N > &	array,
		const char *	name,
		const sc::Ref< sc::MessageGrp > &	grp = `0`,
		bool	distributed = `false`
	)

Prints out information about an Array.

Parameters

array	the array to be analyzed.
name	the name of the array to be printed in the output.
grp	the MessageGrp.
distrubed	whether or not the array's data is distributed.

References sc::sma2::Array< N >::index(), sc::sma2::Array< N >::n_block(), sc::sma2::Array< N >::n_element(), and sc::ExEnv::out0().

◆ antisymmetrize() [1/5]

void sc::antisymmetrize ( const Ref< DistArray4 > & A )

Parameters

A	input tensor. on output contains the antisymmetrized tensor. Valid A will obey these conditions: A->ni() == A->nj(), A->nx() == A->ny()

◆ antisymmetrize() [2/5]

template<bool accumulate>

void sc::antisymmetrize	(	double *	Aanti,
		const double *	A,
		const int	n
	)

Antisymmetrizes square matrix A of size n.

Aanti is the lower-triangle of the result. The dimension of Aanti is n*(n-1)/2.

◆ antisymmetrize() [3/5]

void sc::antisymmetrize	(	RefSCMatrix &	Aanti,
		const RefSCMatrix &	A,
		const Ref< OrbitalSpace > &	bra,
		const Ref< OrbitalSpace > &	ket,
		bool	accumulate = `false`
	)

Antisymmetrizes 4-index quantity <ij|A|kl> -> <ij|A|kl> - <ij|A|lk> and saves to Aanti.

Row dimension of A has to be an integer multiple of bra->rank()*bra->rank(). Same for ket.

Referenced by sc::R12IntEval::contract_tbint_tensors_to_obtensor().

◆ antisymmetrize() [4/5]

template<bool accumulate>

void sc::antisymmetrize	(	RefSCMatrix &	Aanti,
		const RefSCMatrix &	A,
		const Ref< OrbitalSpace > &	bra1,
		const Ref< OrbitalSpace > &	bra2,
		const Ref< OrbitalSpace > &	ket1,
		const Ref< OrbitalSpace > &	ket2
	)

Generalization of the above.

Antisymmetrizes 4-index quantity <ij|A|kl>. antisymmetrize only makes sense if either bra1==bra2 or ket1==ket2. If bra1==bra2: <ij|A|kl> - <ji|A|kl>. If ket1==ket2: <ij|A|kl> - <ij|A|lk>. Row dimension of A has to be an integer multiple of bra1->rank()*bra2->rank(). Same for ket. The row dimension of Aanti: bra1==bra2 ? bra1->rank()*(bra1->rank()-1)/2. The col dimension of Aanti: ket1==ket2 ? ket1->rank()*(ket1->rank()-1)/2

References sc::SpatialMOPairIter_neq::ij_aa(), sc::SpatialMOPairIter_neq::ij_ab(), sc::SpatialMOPairIter_neq::ij_ba(), sc::SpatialMOPairIter_neq::next(), sc::SpatialMOPairIter_neq::nij_aa(), sc::SpatialMOPairIter_neq::nij_ab(), sc::OrbitalSpace::rank(), and sc::SpatialMOPairIter_neq::start().

◆ antisymmetrize() [5/5]

template<bool accumulate>

void sc::antisymmetrize	(	RefSymmSCMatrix &	Aanti,
		const RefSymmSCMatrix &	A,
		const Ref< OrbitalSpace > &	bra1
	)

Specialization of the above to symmetric matrices.

References sc::SpatialMOPairIter::ij_aa(), sc::SpatialMOPairIter::ij_ab(), sc::SpatialMOPairIter::ij_ba(), sc::MOPairIter::next(), sc::SpatialMOPairIter::nij_aa(), sc::SpatialMOPairIter::nij_ab(), sc::OrbitalSpace::rank(), and sc::MOPairIter::start().

◆ compute_onebody_matrix()

template<IntegralOneBodyMethod IntMethod>

RefSymmSCMatrix sc::compute_onebody_matrix ( Ref< PetiteList > & plist )

Creates matrix representation of a one-body operator using point-group symmetry.

Template Parameters

IntMethod member function of Integral that produces the evaluator for the desired integrals

Parameters

plist PetiteList object initialized with the proper Integral factory and basis set

References sc::PetiteList::AO_basisdim(), sc::GaussianBasisSet::matrixkit(), sc::PetiteList::SO_basisdim(), and sc::GaussianBasisSet::so_matrixkit().

◆ contract_DA4_RefMat_k2b2_34()

void sc::contract_DA4_RefMat_k2b2_34	(	Ref< DistArray4 > &	braket,
		double	scale,
		const Ref< DistArray4 > &	bra,
		unsigned int	intsetidx_bra,
		const RefSCMatrix &	ket,
		const int	MatBra1Dim,
		const int	MatBra2Dim
	)

Contract X^Aj_ik = DA^Ax_iy * M^jk_xy; This is written for spin free[2]R12, where rdm matrices can be easily permuted to assume the needed form; while write a general function involving, say, M^jy_kx would need to permute k&y, which then needs the dimension information.

So we prefer to pre-arrange M so that we can directly use contract34_DA4_RefMat. procedure: DA'^Ai_xy <- DA^Ax_iy from permute23 then C^Ai_jk <- DA'^Ai_xy ** M^jk_xy from contract34_DA4_RefMat then X^Aj_ik <- C^Ai_jk from permute23 again.

◆ deallocate()

template<typename T >

void sc::deallocate ( T *& array )

this version will set array to 0 upon return

See also: deallocate

References sc::ConsumableResources::get_default_instance().

◆ gen_project()

Ref<OrbitalSpace> sc::gen_project	(	const Ref< OrbitalSpace > &	space1,
		const Ref< OrbitalSpace > &	space2,
		const std::string &	id,
		const std::string &	name,
		double	lindep_tol
	)

Project space1 on space2.

This routine computes X2 such that C1.S12.X2 = I, where I is identity matrix, C1 is space1, and X2 spans subspace of space2. X2 is returned.

◆ index_map_symmtocorrorder()

std::vector<unsigned int> sc::index_map_symmtocorrorder	(	const std::vector< unsigned int > &	class1,
		const std::vector< unsigned int > &	class2,
		const std::vector< unsigned int > &	class3,
		const std::vector< unsigned int > &	class4,
		const std::vector< unsigned int > &	class5
	)

Returns map from symmetry-blocked orbitals to correlated-order orbitals.

The former blocks orbitals by irrep, and within each block orbitals are ordered by occupation or other correlation attribute (RAS, etc.), then by energy. The latter orders by the attribute, then by irrep, then by energy.

The common orderings used by Psi are: QT ("quantum trio") – orbitals are classified as follows: frozen docc, docc, socc, uocc, frozen uocc RAS – orbitals are classified as follows: frozen docc, RAS1, RAS2, RAS3, frozen uocc (not sure about RAS4) since both orderings define 5 classes of attributes, we only need 1 function

Parameters

class1	– specifies the number of orbitals of class 1 (e.g., frozen docc) in each irrep
class2	– specifies the number of orbitals of class 2 (e.g., RAS1) in each irrep
class3	– specifies the number of orbitals of class 3 (e.g., RAS2) in each irrep
class4	– specifies the number of orbitals of class 4 (e.g., RAS3) in each irrep
class5	– specifies the number of orbitals of class 5 (e.g., frozen uocc) in each irrep

◆ lapack_cholesky_symmposdef()

void sc::lapack_cholesky_symmposdef	(	const RefSymmSCMatrix &	A,
		double *	AF,
		double	condition_number_threshold = `0.0`
	)

Compute factorization of a symmetric positive-definite matrix using DPPTRF LAPACK routine that implements the Cholesky method.

The resulting factorization (AF and ipiv) can be used to solve a linear system A X = B using lapack_linsolv_cholesky_symmposdef();

Parameters

condition_number_threshold	when the estimate of the condition number (see lapack function DSPCON) exceeds this threshold print a warning to ExEnv::err0(). No warning will be produced if the threshold is 0.0. Negative threshold will prompt the estimate of the condition number of A to be printed out to ExEnv::out0().
AF	array of size A.dim().n() * (A.dim().n() + 1)/2. On output contains the desired factorization.

◆ lapack_dpf_symmnondef()

void sc::lapack_dpf_symmnondef	(	const RefSymmSCMatrix &	A,
		double *	AF,
		blasint *	ipiv,
		double	condition_number_threshold = `0.0`
	)

Compute factorization of a symmetric non-definite matrix using DSPTRF LAPACK routine that implements the Bunch-Kaufman diagonal pivoting method.

The resulting factorization (AF and ipiv) can be used to solve a linear system A X = B using lapack_linsolv_dpf_symmnondef();

Parameters

condition_number_threshold	when the estimate of the condition number (see lapack function DSPCON) exceeds this threshold print a warning to ExEnv::err0(). No warning will be produced if the threshold is 0.0. Negative threshold will prompt the estimate of the condition number of A to be printed out to ExEnv::out0().
AF	array of size A.dim().n() * (A.dim().n() + 1)/2. On output contains the desired factorization.
ipiv	integer array of sizeA.dim().n()

◆ lapack_invert_symmnondef()

void sc::lapack_invert_symmnondef	(	RefSymmSCMatrix &	A,
		double	condition_number_threshold = `0.0`
	)

invert symmetric non-definite matrix using DSPTRF LAPACK routine that implements the Bunch-Kaufman diagonal pivoting method.

Parameters

condition_number_threshold when the estimate of the condition number (see lapack function DSPCON) exceeds this threshold print a warning to ExEnv::err0(). No warning will be produced if the threshold is 0.0. Negative threshold will prompt the estimate of the condition number of A to be printed out to ExEnv::out0().

◆ lapack_invert_symmposdef()

void sc::lapack_invert_symmposdef	(	RefSymmSCMatrix &	A,
		double	condition_number_threshold = `0.0`
	)

invert symmetric positive-definite matrix using DPPTRF LAPACK routine that implements the Cholesky method.

Parameters

condition_number_threshold when the estimate of the condition number (see lapack function DPPCON) exceeds this threshold print a warning to ExEnv::err0(). No warning will be produced if the threshold is 0.0. Negative threshold will prompt the estimate of the condition number of A to be printed out to ExEnv::out0().

◆ lapack_linsolv_cholesky_symmposdef()

void sc::lapack_linsolv_cholesky_symmposdef	(	const double *	A,
		int	nA,
		const double *	AF,
		double *	Xt,
		const double *	Bt,
		int	ncolB,
		bool	refine = `true`
	)

Solves a symmetric indefinite system of linear equations AX=B, where A is held in packed storage, using the factorization computed by lapack_cholesky_symmnondef.

Parameters

A
nA
AF
Xt
Bt
ncolB
refine	set to false to avoid the iterative refinement of the solution that was obtained by substitution (using LAPACK dsptrs function)

◆ lapack_linsolv_dpf_symmnondef()

void sc::lapack_linsolv_dpf_symmnondef	(	const double *	A,
		int	nA,
		const double *	AF,
		const blasint *	ipiv,
		double *	Xt,
		const double *	Bt,
		int	ncolB,
		bool	refine = `true`
	)

Solves a symmetric indefinite system of linear equations AX=B, where A is held in packed storage, using the factorization computed by lapack_dpf_symmnondef.

Parameters

A
nA
AF
ipiv
Xt
Bt
ncolB
refine	set to false to avoid the iterative refinement of the solution that was obtained by substitution (using LAPACK dsptrs function)

◆ lapack_linsolv_symmnondef() [1/3]

double sc::lapack_linsolv_symmnondef	(	const double *	AP,
		int	nA,
		double *	Xt,
		const double *	Bt,
		int	ncolB
	)

Same as above, except uses C-style arrays already.

A is in packed upper-triangular form, nA is the dimension of A, X and B are matrices with ncolB rows and nA columns.

Returns: The estimate of the reciprocal condition number of the matrix A.

◆ lapack_linsolv_symmnondef() [2/3]

double sc::lapack_linsolv_symmnondef	(	const RefSymmSCMatrix &	A,
		RefSCMatrix &	X,
		const RefSCMatrix &	B
	)

Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a set of vectors.

Returns: The estimate of the reciprocal condition number of the matrix A.

◆ lapack_linsolv_symmnondef() [3/3]

double sc::lapack_linsolv_symmnondef	(	const RefSymmSCMatrix &	A,
		RefSCVector &	X,
		const RefSCVector &	B
	)

Uses LAPACK's DSPSVX to solve symmetric non-definite linear system AX = B, where B is a single vector.

Returns: The estimate of the reciprocal condition number of the matrix A.

◆ linsolv_conjugate_gradient()

template<typename F >

double sc::linsolv_conjugate_gradient	(	F &	a,
		const RefSCMatrix &	b,
		RefSCMatrix &	x,
		const RefSCMatrix &	preconditioner,
		double	convergence_target = `-1.0`
	)

Solves linear system a(x) = b using conjugate gradient solver where a is a linear function of x.

Parameters

a	functor that evaluates LHS, will call as: a(x, result)
b	RHS
x	unknown
preconditioner
convergence_target

Returns: the 2-norm of the residual, a(x) - b, divided by the number of elements in the residual.

References sc::RefSCMatrix::clone(), and sc::ExEnv::out0().

◆ linsolv_symmnondef_cg()

double sc::linsolv_symmnondef_cg	(	const RefSymmSCMatrix &	A,
		RefSCVector &	X,
		const RefSCVector &	B
	)

Solves symmetric non-definite linear system AX = B, where B is a RefSCVector, using conjugate gradient solver.

 @return The estimate of the reciprocal condition number of the matrix A.

◆ linsolv_symmnondef_jacobi()

double sc::linsolv_symmnondef_jacobi	(	const RefSymmSCMatrix &	A,
		RefSCVector &	X,
		const RefSCVector &	B
	)

Solves symmetric non-definite linear system AX = B, where B is a RefSCVector, using Jacobi solver.

Note that Jacobi solver rarely converges, hence it should not be used.

 @return The estimate of the reciprocal condition number of the matrix A.

◆ operator!=()

bool sc::operator!=	(	const SCVector3 &	a,
		const SCVector3 &	b
	)

inline

Returns: false if a and b are exactly identical

◆ operator==()

bool sc::operator==	(	const SCVector3 &	a,
		const SCVector3 &	b
	)

Returns: true if a and b are exactly identical

◆ orthogonalize()

Ref<OrbitalSpace> sc::orthogonalize	(	const std::string &	id,
		const std::string &	name,
		const Ref< GaussianBasisSet > &	bs,
		const Ref< Integral > &	integral,
		OverlapOrthog::OrthogMethod	orthog_method,
		double	lindep_tol,
		int &	nlindep
	)

Compute span of bs and create corresponding mospace referred to by name.

Setting nlindep on input to a non-negative value will cause the number of linear dependencies to be exactly its input value, if possible (lindep_tol is then ignored). This is not implemented for Gram-Schmidt orthogonalization and thus in that case nlindep is ignored on input. On output nlindep contains the number of linear dependencies.

◆ require_dynamic_cast() [1/2]

template<class T >

T sc::require_dynamic_cast	(	const DescribedClass *	p,
		const char *	errmsg,
			...
	)

inline

Attempt to cast a const DescribedClass pointer to a DescribedClass descendent.

It is an error for the result to be a null pointer.

References sc::DescribedClass::class_desc(), and sc::ClassDesc::name().

◆ require_dynamic_cast() [2/2]

template<class T >

T sc::require_dynamic_cast	(	DescribedClass *	p,
		const char *	errmsg,
			...
	)

inline

Attempt to cast a DescribedClass pointer to a DescribedClass descendent.

It is an error for the result to be a null pointer.

References sc::DescribedClass::class_desc(), and sc::ClassDesc::name().

◆ RMS()

double sc::RMS ( const Tensor & t )

Computes the `‘RMS norm’' of the tensor, defined as tensor->norm() divided by the size of the tensor.

The advantage of RMS norm over norm is that it's size-independent.

◆ string_distance()

std::string::size_type sc::string_distance	(	const std::string &	str1,
		const std::string &	str2
	)

computes Damerau�Levenshtein distance between two strings

Parameters

str1	a string
str2	another string

Returns: the distance between the strings

◆ symmetrize() [1/3]

void sc::symmetrize ( const Ref< DistArray4 > & A )

symmetrizes the 4-index array in-place: <ij|xy> = ( (ij|xy) + (ji|yx) ) / 2

Parameters

A	input tensor. on output contains the symmetrized tensor. Valid A will obey these conditions: A->ni() == A->nj(), A->nx() == A->ny()

◆ symmetrize() [2/3]

template<bool Accumulate, sc::fastpairiter::PairSymm SrcBraSymm, sc::fastpairiter::PairSymm SrcKetSymm, sc::fastpairiter::PairSymm DstBraSymm, sc::fastpairiter::PairSymm DstKetSymm>

void sc::symmetrize	(	RefSCMatrix &	Aanti,
		const RefSCMatrix &	A,
		const Ref< OrbitalSpace > &	bra1,
		const Ref< OrbitalSpace > &	bra2,
		const Ref< OrbitalSpace > &	ket1,
		const Ref< OrbitalSpace > &	ket2
	)

Symmetrizes/antisymmetrizes bra and/or ket.

Sanity is checked as fully as possible. If DstBraSymm!=ASymm, bra1 must equal bra2. If DstKetSymm!=ASymm, ket1 must equal ket2. Row dimension of A has to be an integer multiple of bra1->rank()*bra2->rank(). Same for ket. Row dimension of A has to be pairdim<SrcBraSymm>(bra1->rank(),bra2->rank()).n(). Same for ket, etc. Asymm and A cannot be the same matrix.

References sc::MOPairIter::nij().

◆ symmetrize() [3/3]

template<bool Accumulate>

void sc::symmetrize	(	RefSCMatrix &	Asymm,
		const RefSCMatrix &	A,
		const Ref< OrbitalSpace > &	bra,
		const Ref< OrbitalSpace > &	ket
	)

Symmetrizes 4-index quantity <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>) and saves to Asymm.

Row dimension has to be an integer multiple of bra->rank()*bra->rank(). Same for ket. Asymm and A can be the same matrix.

References sc::SpatialMOPairIter_eq::nij_ab(), and sc::OrbitalSpace::rank().

◆ symmetrize12()

template<bool Accumulate, sc::fastpairiter::PairSymm BraSymm, sc::fastpairiter::PairSymm KetSymm>

void sc::symmetrize12	(	RefSCMatrix &	Asymm,
		const RefSCMatrix &	A,
		const Ref< OrbitalSpace > &	bra1,
		const Ref< OrbitalSpace > &	bra2,
		const Ref< OrbitalSpace > &	ket1,
		const Ref< OrbitalSpace > &	ket2
	)

Generalization of the above.

Symmetrizes 4-index quantity <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>), where either bra or ket may have been antisymmetrized. If BraSymm==ASymm && KetSymm==ASymm: <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>) If BraSymm==ASymm && KetSymm==AntiSymm: <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>) = 1/2 * (<ij|A|kl> - <ji|A|kl>) If BraSymm==AntiSymm && KetSymm==ASymm: <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>) = 1/2 * (<ij|A|kl> - <ij|A|lk>) If BraSymm==ASymm && KetSymm==Symm: <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>) = 1/2 * (<ij|A|kl> + <ji|A|kl>) If BraSymm==Symm && KetSymm==ASymm: <ij|A|kl> -> 1/2 * (<ij|A|kl> + <ji|A|lk>) = 1/2 * (<ij|A|kl> + <ij|A|lk>) etc. and saves to Asymm. Row dimension of A has to be pairdim<BraSymm>(bra1->rank(),bra2->rank()).n(). Same for ket. Asymm and A cannot be the same matrix.

References sc::MOPairIter::nij().

Variable Documentation

◆ PoolData_aligned_size

const int sc::PoolData_aligned_size

Initial value:

= (sizeof(PoolData) + pool_data_alignment - 1)

& (~ (pool_data_alignment - 1))

Namespaces

Classes

Typedefs

Enumerations

Functions

Variables

Detailed Description

Function Documentation

◆ analyze_array()

◆ antisymmetrize() [1/5]

◆ antisymmetrize() [2/5]

◆ antisymmetrize() [3/5]

◆ antisymmetrize() [4/5]

◆ antisymmetrize() [5/5]

◆ compute_onebody_matrix()

◆ contract_DA4_RefMat_k2b2_34()

◆ deallocate()

◆ gen_project()

◆ index_map_symmtocorrorder()

◆ lapack_cholesky_symmposdef()

◆ lapack_dpf_symmnondef()

◆ lapack_invert_symmnondef()

◆ lapack_invert_symmposdef()

◆ lapack_linsolv_cholesky_symmposdef()

◆ lapack_linsolv_dpf_symmnondef()

◆ lapack_linsolv_symmnondef() [1/3]

◆ lapack_linsolv_symmnondef() [2/3]

◆ lapack_linsolv_symmnondef() [3/3]

◆ linsolv_conjugate_gradient()

◆ linsolv_symmnondef_cg()

◆ linsolv_symmnondef_jacobi()

◆ operator!=()

◆ operator==()

◆ orthogonalize()

◆ require_dynamic_cast() [1/2]

◆ require_dynamic_cast() [2/2]

◆ RMS()

◆ string_distance()

◆ symmetrize() [1/3]

◆ symmetrize() [2/3]

◆ symmetrize() [3/3]

◆ symmetrize12()

Variable Documentation

◆ PoolData_aligned_size