Package mpqc-devel

Development headers and libraries for mpqc

http://www.mpqc.org/

This package contains the header files and static libraries needed to
build programs linked with mpqc, the scientific computing toolkit,
based on mpqc computational chemistry package from Sandia Labs.

General Commands (Section 1)
sc-config
The sc-config program is used to obtain information about MPQC's compile time environment. It can be used to initialize variables in a makefile that will be...
sc-libtool
The sc-libtool command provides generalized library-building support services.
sc-mkf77sym
sc-mkf77sym requires two arguments: the name of the input file and the name of the output file. The input file contains C preprocessor definitions of the form...
Library Functions (Section 3)
sc_AccResult
template<class T> class sc::AccResult< T >" This associates a result datum with an accuracy. If the result datum is to be saved or restored use SSAccResult.
sc_AccResultInfo
This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored.
sc_AccumEffectiveH
Inherits sc::BlockedSCElementOp2. Inherited by sc::GSGeneralEffH, sc::GSHighSpinEffH, sc::PsiEffH, and sc::TestEffH.Public Member FunctionsAccumEffectiveH (SCF...
sc_AccumH
Inherits sc::SavableState. Inherited by sc::AccumHNull, sc::BEMSolventH, and sc::SumAccumH.Public Member FunctionsAccumH (StateIn &) AccumH (const Ref< KeyVal >...
sc_AccumHNull
Inherits sc::AccumH.Public Member FunctionsAccumHNull (StateIn &) AccumHNull (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes...
sc_ActiveMsgMemoryGrp
The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class. It uses active messages to implement global shared memory.
sc_AggregateKeyVal
This takes several KeyVal objects and makes them look like one KeyVal object. When a key is sought first KeyVal, then the next, and so on is searched until the...
sc_ALevelShift
Inherits sc::LevelShift.Public Member FunctionsALevelShift (SCF *) void process (SCMatrixBlockIter &) This is the fallback routine to process blocks and is...
sc_AlgorithmException
This exception is thrown whenever a problem with an algorithm is encountered.
sc_AngularIntegrator
An abstract base class for angular integrators.
sc_AnimatedObject
Inherits sc::DescribedClass. Inherited by sc::MolFreqAnimate.Public Member FunctionsAnimatedObject (const Ref< KeyVal > &) const char * name () const void...
sc_Appearance
Inherits sc::DescribedClass.Public Member FunctionsAppearance (const Ref< KeyVal > &) Parameter< int > & level () void print (std::ostream &=ExEnv::out0())...
sc_ARMCIMemoryGrp
The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp. It uses the ARMCI interface.
sc_AssignedKeyVal
This class allows keyval associations to be set up by the program, rather than determined by an external file.
sc_AtomInfo
The AtomInfo class provides information about atoms. The information is kept in a file named atominfo.kv in the SC library directory. That information can be...
sc_AtomProximityColorizer
Inherits sc::MoleculeColorizer.Public Member FunctionsAtomProximityColorizer (const Ref< Molecule > &, const Ref< AtomInfo > &) AtomProximityColorizer (const...
sc_auto_vec
template<class T> class sc::auto_vec< T >" The auto_vec class functions much like auto_ptr, except it contains references to arrays. The delete[] operator will...
sc_AVLMap
Classesclass iteratorPublic Member Functionsvoid clear () void insert (const K &key, const T &data) void remove (const K &key) int contains (const K &k) const...
sc_AVLMap_iterator
Public Member Functionsiterator (const EAVLMMap< K, AVLMapNode< K, T > > *m, AVLMapNode< K, T > *n) iterator (const eavl_typename AVLMap< K, T >::iterator &i)...
sc_AVLMapNode
Public Member FunctionsAVLMapNode (const K &k, const T &d)Public AttributesT data EAVLMMapNode< K, AVLMapNode< K, T > > node
sc_AVLSet
Classesclass iteratorPublic Member Functionsvoid clear () void insert (const K &key) void remove (const K &key) int contains (const K &key) const iterator find...
sc_AVLSet_iterator
Public Member Functionsiterator (const EAVLMMap< K, AVLMapNode< K, int > > *m, const AVLMapNode< K, int > *n) iterator (const eavl_typename AVLSet< K...
sc_Backtrack
Inherits sc::LineOpt.Public Member FunctionsBacktrack (const Ref< KeyVal > &) int update () Take a step. Protected Attributesdouble backtrack_factor_Additional...
sc_BasisFileSet
Public Member FunctionsBasisFileSet (const Ref< KeyVal > &) Ref< KeyVal > keyval (const Ref< KeyVal > &, const char *name)
sc_BatchElectronDensity
This a more highly optimized than ElectronDensity since everything is precomputed. However, it cannot be used if the density and/or geometry might change...
sc_BcastState
This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor.
sc_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.
sc_BcastStateRecv
BcastStateRecv does the receive part of a broadcast of an object to all nodes. Only one node uses a BcastStateSend and the rest must use a BcastStateRecv.
sc_BcastStateSend
BcastStateSend does the send part of a broadcast of an object to all nodes. Only one node uses a BcastStateSend and the rest must use a BcastStateRecv.
sc_Becke88XFunctional
Implements Becke's 1988 exchange functional. A. D. Becke, Phys. Rev. A, 38(6), pp. 3098-3100, 1988.
sc_BeckeIntegrationWeight
Implements Becke's integration weight scheme.
sc_BEMSolvent
Inherits sc::DescribedClass.Public Member FunctionsBEMSolvent (const Ref< KeyVal > &) void init () void done (int clear_surface=1) int ncharge () Ref< Molecule...
sc_BEMSolventH
Inherits sc::AccumH.Public Member FunctionsBEMSolventH (StateIn &) BEMSolventH (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes...
sc_BendSimpleCo
The BendSimpleCo class describes an bend internal coordinate of a molecule. The input is described in the documentation of its parent class SimpleCo...
sc_BFGSUpdate
The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme. This hessian update method is the recommended method for...
sc_BiggestContribs
Public Member FunctionsBiggestContribs (int nindex, int maxcontrib) double val (int i) int ncontrib () const int * indices (int i) void insert (double val...
sc_BitArrayLTri
Public Member FunctionsBitArrayLTri (int=0, int=0) void set (unsigned int i) void set (unsigned int i, unsigned int j) int is_set (unsigned int i, unsigned int...
sc_BLevelShift
Inherits sc::LevelShift.Public Member FunctionsBLevelShift (SCF *) void process (SCMatrixBlockIter &) This is the fallback routine to process blocks and is...
sc_BlockedDiagSCMatrix
Inherits sc::DiagSCMatrix.Public Member FunctionsBlockedDiagSCMatrix (const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this...
sc_BlockedSCElementOp
Inherits sc::SCElementOp. Inherited by sc::LevelShift.Public Member Functionsvoid working_on (int) int current_block () const Additional Inherited Members
sc_BlockedSCElementOp2
Inherits sc::SCElementOp2. Inherited by sc::AccumEffectiveH, and sc::MOLagrangian.Public Member Functionsvoid working_on (int) int current_block () const...
sc_BlockedSCElementOp3
Inherits sc::SCElementOp3.Public Member Functionsvoid working_on (int) int current_block () const Additional Inherited Members
sc_BlockedSCMatrix
Inherits sc::SCMatrix.Public Member FunctionsBlockedSCMatrix (const RefSCDimension &, const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save...
sc_BlockedSCMatrixKit
Inherits sc::SCMatrixKit.Public Member FunctionsBlockedSCMatrixKit (const Ref< SCMatrixKit > &subkit) BlockedSCMatrixKit (const Ref< KeyVal > &) SCMatrix *...
sc_BlockedSCVector
Inherits sc::SCVector.Public Member FunctionsBlockedSCVector (const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this in an...
sc_BlockedSymmSCMatrix
Inherits sc::SymmSCMatrix.Public Member FunctionsBlockedSymmSCMatrix (const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this...
sc_BuildIntV3
Public Member Functionsint impossible_integral () DECLARE_BUILD (0, 1, 0, 0) DECLARE_BUILD (0, 1, 0, 1) DECLARE_BUILD (0, 1, 1, 1) DECLARE_BUILD (1, 1, 0, 0)...
sc_canonical_aaaa
If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4.
sc_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...
sc_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 GPetite4.
sc_canonical_abcd
If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4.
sc_CartesianIter
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization.
sc_CartesianIterCCA
Inherits sc::CartesianIter.Public Member FunctionsCartesianIterCCA (int l) void start () Start the iteration. void next () Move to the next Cartesian function...
sc_CartesianIterCints
Inherits sc::CartesianIter.Public Member FunctionsCartesianIterCints (int l) void start () Start the iteration. void next () Move to the next Cartesian...
sc_CartesianIterV3
Inherits sc::CartesianIter.Public Member FunctionsCartesianIterV3 (int l) void start () Start the iteration. void next () Move to the next Cartesian function...
sc_CartMolecularCoor
The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. CartMolecularCoor is a SavableState has...
sc_CCAEnv
The CCAEnv class handles embedded CCA frameworks.
sc_CharacterTable
The CharacterTable class provides a workable character table for all of the non-cubic point groups. While I have tried to match the ordering in Cotton's book, I...
sc_ClassDesc
This class is used to contain information about classes. Each DescribedClass type has a static ClassDesc member. This member has lists of the parents, children...
sc_CLHF
CLHF is a Hartree-Fock specialization of CLSCF.
sc_CLKS
This provides a Kohn-Sham implementation for closed-shell systems.
sc_CLSCF
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
sc_Color
Public Member FunctionsColor (double r, double g, double b) Color (const Ref< KeyVal > &) double red () const double green () const double blue () const void...
sc_commbuf_struct
Public Attributesint nmsg int n_wait_for_change int n_sync char buf [SHMCOMMBUFSIZE]
sc_Compute
The Compute class provides a means of keeping results up to date. Derived classes can have member data which is registered with the compute class. When this...
sc_ConnollyShape
DiscreteConnollyShape and ConnollyShape should produce the same result. The discrete version is a shape union of discrete subshapes and is slower. These classes...
sc_contribution
Public Member Functionscontribution (int b, double c)Public Attributesint bfn double coef
sc_Convergence
The Convergence class is used by the optimizer to determine when an optimization is converged. The KeyVal input for Convergence is given below.
sc_CorrelationTable
The CorrelationTable class provides a correlation table between two point groups.
sc_CS2Sphere
Public Member FunctionsCS2Sphere (const SCVector3 &v, double rad) CS2Sphere (double x, double y, double z, double rad) void initialize (SCVector3 &v, double...
sc_CSGrad34Qbtr
Inherits sc::Thread.Public Member FunctionsCSGrad34Qbtr (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< MemoryGrp > &mem_a, const Ref<...
sc_CSGradErep12Qtr
Inherits sc::Thread.Public Member FunctionsCSGradErep12Qtr (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< MemoryGrp > &mem_a, const Ref<...
sc_CSGradS2PDM
Inherits sc::Thread.Public Member FunctionsCSGradS2PDM (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< ThreadLock > &lock_a, const Ref<...
sc_Debugger
The Debugger class describes what should be done when a catastrophic error causes unexpected program termination. It can try things such as start a debugger...
sc_DenFunctional
An abstract base class for density functionals.
sc_DenIntegrator
An abstract base class for integrating the electron density.
sc_DensityColorizer
Inherits sc::MoleculeColorizer.Public Member FunctionsDensityColorizer (const Ref< KeyVal > &) void colorize (const Ref< RenderedPolygons > &)Protected...
sc_der_centersv3_t
Public Attributesint n GaussianBasisSet * cs [4] int num [4] GaussianBasisSet * ocs int onum
sc_DerivCenters
DerivCenters keeps track the centers that derivatives are taken with respect to.
sc_DescribedClass
Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass. This will provide the...
sc_DescribedClassProxy
Inherits sc::DescribedClass. Inherited by sc::SavableStateProxy.Public Member Functionsvirtual Ref< DescribedClass > object ()=0Additional Inherited Members
sc_DescribedMemberDatum
Public Member FunctionsDescribedMemberDatum (T C::*member)
sc_DFPUpdate
The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme.
sc_DiagMolecularHessian
DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.
sc_DiagSCMatrix
The SymmSCMatrix class is the abstract base class for diagonal double valued matrices.
sc_DiagSCMatrixdouble
Public Member FunctionsDiagSCMatrixdouble (const SCMatrixdouble &) double operator= (double a) double operator= (const DiagSCMatrixdouble &) operator double ()...
sc_DIIS
The DIIS class provides DIIS extrapolation.
sc_DipoleData
Inherits sc::RefCount.Public Member FunctionsDipoleData (double *d) void set_origin (double *)Public Attributesdouble origin [3]Additional Inherited Members
sc_DipoleIntV3
Inherits sc::OneBodyInt.Public Member FunctionsDipoleIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< DipoleData...
sc_DiscreteConnollyShape
DiscreteConnollyShape and ConnollyShape should produce the same result. The discrete version is a shape union of discrete subshapes and is slower. These classes...
sc_DistDiagSCMatrix
Inherits sc::DiagSCMatrix.Public Member FunctionsDistDiagSCMatrix (const RefSCDimension &, DistSCMatrixKit *) double get_element (int) const Return or modify an...
sc_DistSCMatrix
Inherits sc::SCMatrix.Public Member FunctionsDistSCMatrix (const RefSCDimension &, const RefSCDimension &, DistSCMatrixKit *) double get_element (int, int)...
sc_DistSCMatrixKit
The DistSCMatrixKit produces matrices that work in a many processor environment. The matrix is distributed across all nodes.
sc_DistSCMatrixListSubblockIter
Inherits sc::SCMatrixListSubblockIter.Public Member FunctionsDistSCMatrixListSubblockIter (Access, const Ref< SCMatrixBlockList > &locallist, const Ref<...
sc_DistSCVector
Inherits sc::SCVector.Public Member FunctionsDistSCVector (const RefSCDimension &, DistSCMatrixKit *) void assign_p (const double *) void assign_v (SCVector *a)...
sc_DistShellPair
Distributes shell pairs either statically or dynamically.
sc_DistShellPair_SharedData
This is used to store data that must be shared between all cooperating shell pairs.
sc_distsize_t
Public Member Functionsdistsize_t (int a) distsize_t (unsigned int a) distsize_t (unsigned long long a) distsize_t & operator= (const distsize_t &a) distsize_t...
sc_DistSymmSCMatrix
Inherits sc::SymmSCMatrix.Public Member FunctionsDistSymmSCMatrix (const RefSCDimension &, DistSCMatrixKit *) double get_element (int, int) const Return or...
sc_EAVLMMap
Classesclass iteratorPublic Member FunctionsT *& rlink (T *n) const T * rlink (const T *n) const T *& llink (T *n) const T * llink (const T *n) const T *&...
sc_EAVLMMap_iterator
Public Member Functionsiterator (EAVLMMap< K, T > *m, T *n) iterator (const eavl_typename EAVLMMap< K, T >::iterator &i) void operator++ () void operator++...
sc_EAVLMMapNode
Public Member FunctionsEAVLMMapNode (const K &k)Public AttributesK key T * lt T * rt T * up int balance
sc_Edge
Inherits sc::RefCount.Public Member FunctionsEdge (const Ref< Vertex > &p1, const Ref< Vertex > &p2) Edge (const Ref< Vertex > &p1, const Ref< Vertex > &p2...
sc_EFCOpt
The EFCOpt class implements eigenvector following as described by Baker in J. Comput. Chem., Vol 7, No 4, 385-395, 1986.
sc_EfieldDotVectorData
Inherits sc::RefCount.Public Member Functionsvoid set_position (double *) void set_vector (double *)Public Attributesdouble position [3] double vector...
sc_EfieldDotVectorIntV3
Inherits sc::OneBodyInt.Public Member FunctionsEfieldDotVectorIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref<...
sc_ElectronDensity
This is a Volume that computer the electron density. It can be used to generate isodensity surfaces.
sc_EriCints
EriCints is a specialization of Int2eCints that computes electron repulsion integrals.
sc_errno_exception
Inherits exception.Public Member Functionserrno_exception (const std::string &wh) const char * what () const throw ()
sc_EulerMaclaurinRadialIntegrator
An implementation of a radial integrator using the Euler-Maclaurin weights and grid points.
sc_ExEnv
The ExEnv class is used to find out about how the program is being run.
sc_ExtendedHuckelWfn
Inherits sc::OneBodyWavefunction.Public Member FunctionsExtendedHuckelWfn (StateIn &) ExtendedHuckelWfn (const Ref< KeyVal > &) void save_data_state (StateOut...
sc_ExtentData
Public Member FunctionsExtentData (int s, double b)Public Attributesint shell double bound
sc_FeatureNotImplemented
This is thrown when an attempt is made to use a feature that is not yet implemented.
sc_FileGrp
The FileGrp abstract class provides a way of accessing distributed file in a parallel machine. Several specializations are available. For one processor...
sc_FileOperationFailed
This is thrown when an operation on a file fails.
sc_FileRender
Inherits sc::Render. Inherited by sc::OOGLRender.Public Member FunctionsFileRender (const char *filename) FileRender (std::ostream &o=ExEnv::out0()) FileRender...
sc_FinDispMolecularHessian
Computes the molecular hessian by finite displacements of gradients. This will use the minimum number of displacements, each in the highest possible point...
sc_FJT
Inherits sc::RefCount.Public Member FunctionsFJT (int n) double * values (int J, double T)Additional Inherited Members
sc_ForceLink
template<class T, class A = const Ref<KeyVal> &> class sc::ForceLink< T, A >" This, together with ForceLinkBase, is used to force code for particular classes to...
sc_ForceLinkBase
template<class A> class sc::ForceLinkBase< A >" This, together with ForceLink, is used to force code for particular classes to be linked into executables.
sc_FreeData
Public AttributesPoolData * next_free_ PoolData * prev_free_
sc_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.
sc_G96XFunctional
Implements the Gill 1996 (G96) exchange functional. P. M. W. Gill, Mol. Phys., 89(2), pp. 433-445, 1996.
sc_GaussianBasisSet
The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals. Inputs for common basis sets are included in the MPQC...
sc_GaussianBasisSet_ValueData
This holds scratch data needed to compute basis function values.
sc_GaussianShell
A Gaussian orbital shell.
sc_GaussLegendreAngularIntegrator
An implementation of an angular integrator using the Gauss-Legendre weights and grid points.
sc_GaussTriangleIntegrator
Inherits sc::TriangleIntegrator.Public Member FunctionsGaussTriangleIntegrator (const Ref< KeyVal > &) GaussTriangleIntegrator (int order) void set_n (int...
sc_GBuild
Inherits sc::Thread. Inherited by sc::LocalGBuild< T >, and sc::LocalLBGBuild< T >.Public Member FunctionsGBuild (T &t)Protected AttributesT & contribution...
sc_GDIISOpt
Inherits sc::Optimize.Public Member FunctionsGDIISOpt (const Ref< KeyVal > &) GDIISOpt (StateIn &) void save_data_state (StateOut &) Save the base classes (with...
sc_GenPetite4
This class is an abstract base to a generalized four index petite list.
sc_GetLongOpt
Public Typesenum OptType { NoValue, OptionalValue, MandatoryValue }Public Member FunctionsGetLongOpt (const char optmark= '-') int parse (int argc, char *const...
sc_GlobalCounter
Public Member Functionsvoid initialize () void initialize (const char *stringrep) char * stringrep () void wait_for_zero () void operator+= (int) void...
sc_GlobalMsgIter
Inherits sc::DescribedClass. Inherited by sc::HypercubeGMI.Public Member FunctionsGlobalMsgIter (int nproc, int me, int root=0) void backwards () void forwards...
sc_GPetite4
template<class C4> class sc::GPetite4< C4 >" This class provides a generalized four index petite list. The template argument is a class that computes an...
sc_GradDensityColorizer
Inherits sc::MoleculeColorizer.Public Member FunctionsGradDensityColorizer (const Ref< KeyVal > &) void colorize (const Ref< RenderedPolygons > &)Protected...
sc_GrpArithmeticAndReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GrpArithmeticOrReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GrpArithmeticXOrReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GrpFunctionReduce
Inherits sc::GrpReduce< T >.Public Member FunctionsGrpFunctionReduce (void(*func)(T *, T *, int)) void reduce (T *target, T *data, int nelement)
sc_GrpMaxReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GrpMinReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GrpProductReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GrpReduce
Inherited by sc::GrpArithmeticAndReduce< T >, sc::GrpArithmeticOrReduce< T >, sc::GrpArithmeticXOrReduce< T >, sc::GrpFunctionReduce< T >, sc::GrpMaxReduce< T...
sc_GrpSumReduce
Inherits sc::GrpReduce< T >.Public Member Functionsvoid reduce (T *target, T *data, int nelement)
sc_GRTCints
GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.
sc_GSGeneralEffH
Inherits sc::AccumEffectiveH.Public Member FunctionsGSGeneralEffH (SCF *)Protected Member Functionsvoid init ()Additional Inherited Members
sc_GSHighSpinEffH
Inherits sc::AccumEffectiveH.Public Member FunctionsGSHighSpinEffH (SCF *)Protected Member Functionsvoid init ()Additional Inherited Members
sc_GuessMolecularHessian
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
sc_HCoreWfn
Inherits sc::OneBodyWavefunction.Public Member FunctionsHCoreWfn (StateIn &) HCoreWfn (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base...
sc_HessianUpdate
The HessianUpdate abstract class is used to specify a hessian update scheme. It is used, for example, by QNewtonOpt objects. Based on the value of...
sc_HSOSHF
HSOSHF is a Hartree-Fock specialization of HSOSSCF.
sc_HSOSKS
This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
sc_HSOSSCF
The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.
sc_HSOSV1Erep1Qtr
Inherits sc::Thread.Public Member FunctionsHSOSV1Erep1Qtr (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< ThreadLock > &lock_a, const Ref<...
sc_HypercubeGMI
Inherits sc::GlobalMsgIter.Public Member FunctionsHypercubeGMI (int nproc, int me, int root)Protected Member Functionsint fwdsendto () int fwdsend () int...
sc_HypercubeTopology
Inherits sc::MachineTopology.Public Member FunctionsHypercubeTopology (const Ref< KeyVal > &) Ref< GlobalMsgIter > global_msg_iter (const Ref< MessageGrp > &...
sc_Identifier
Identifier's are used to distinguish and order objects. On many architectures a pointer to the object will suffice, but the C++ standard only guarantees that...
sc_Identity
Identity gives objects a unique identity and ordering relationship relative to all other objects. Identity must be virtually inherited if multiple inheritance...
sc_IdentityTransform
The IdentityTransform is a special case of NonlinearTransform were no transformation takes place.
sc_ImplicitSurfacePolygonizer
Inherits sc::IsosurfaceGen.Public Member FunctionsImplicitSurfacePolygonizer (const Ref< Volume > &) virtual void isosurface (double value, TriangulatedSurface...
sc_InputError
This is thrown when invalid input is provided. Note that sometimes input can be internally generated, so what logically would be a ProgrammingError could result...
sc_Int1eCCA
Int1eCCA adapts CCA integrals components for use within SC. It is used by OneBodyIntCCA and OneBodyDerivIntCCA to implement the IntegralCCA class.
sc_Int1eCints
Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
sc_Int1eV3
Int1eV3 is a class wrapper for the one body part of the C language IntV3 library. It is used by OneBodyIntV3 and OneBodyDerivIntV3 to implement IntegralV3.
sc_Int2eCCA
Int2eCCA adapts CCA integrals components for use within SC. It is used by TwoBodyIntCCA and TwoBodyDerivIntCCA to implement the IntegralCCA class.
sc_Int2eCints
Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints. It is used by TwoBodyIntCints and...
sc_Int2eV3
Int2eV3 is a class wrapper for the two body part of the C language IntV3 library. It is used by TwoBodyIntV3 and TwoBodyDerivIntV3 to implement IntegralV3.
sc_Int2eV3_store_list
Public Attributesvoid * data [STORAGE_CHUNK] struct store_list * p
sc_IntCoor
The IntCoor abstract class describes an internal coordinate of a molecule.
sc_IntCoorGen
IntCoorGen generates a set of simple internal coordinates for a molecule.
sc_Integral
The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.
sc_IntegralCCA
IntegralCCA provides an SC client for CCA IntegralEvaluator components.
sc_IntegralCints
IntegralCints computes integrals between Gaussian basis functions.
sc_IntegralKey
Public Member FunctionsIntegralKey (int, int, int, int, int, int, int) IntegralKey (const IntegralKey &) bool operator== (const IntegralKey &k) const bool...
sc_IntegralLink
Public Member FunctionsIntegralLink (IntegralKey &key, int cost, int size) int actualsize () const int hash () const int cost () const void print () double *...
sc_IntegralStorer
Inherits sc::DescribedClass.Public Member FunctionsIntegralStorer (const Ref< KeyVal > &) void init (int nbytes) void done () IntegralLink * find (IntegralKey...
sc_IntegralV3
IntegralV3 computes integrals between Gaussian basis functions.
sc_IntegrationWeight
An abstract base class for computing grid weights.
sc_intlist_struct
Public Attributesint i struct intlist_struct * p
sc_intMessageGrp
Uses integer message types to send and receive messages. Message group specializations that use the MPI library and the Paragon NX can be conveniently...
sc_IntMolecularCoor
The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates.
sc_IntV3Arraydouble2
Public Member Functionsvoid set_dim (int n1, int n2) double & operator() (int i, int j) void print (std::ostream &) int nbyte () const
sc_IntV3Arraydouble3
Public Member Functionsvoid set_dim (int n1, int n2, int n3) double * operator() (int i, int j) double & operator() (int i, int j, int k) void print...
sc_IntV3Arraydoublep2
Public Member Functionsvoid set_dim (int n1, int n2) double *& operator() (int i, int j) void print (std::ostream &) int nbyte () const
sc_IntV3Arraydoublep3
Public Member Functionsint n1 () const int n2 () const int n3 () const void delete_data () void set_dim (int n1, int n2, int n3) double *& operator() (int i...
sc_IntV3Arraydoublep4
Public Member Functionsvoid set_dim (int n1, int n2, int n3, int n4) double *& operator() (int i, int j, int k, int l) void print (std::ostream &) int nbyte ()...
sc_IntV3Arrayint3
Public Member Functionsvoid set_dim (int n1, int n2, int n3) int & operator() (int i, int j, int k) int * operator() (int i, int j) int ** operator() (int i)...
sc_IntV3Arrayint4
Public Member Functionsvoid set_dim (int n1, int n2, int n3, int n4) int & operator() (int i, int j, int k, int l) void print (std::ostream &) int nbyte ()...
sc_ip_cwk_stack_struct
Public Attributesstruct ip_keyword_tree_list_struct * ktl struct ip_cwk_stack_struct * p
sc_ip_keyword_tree_list_struct
Public Attributesstruct ip_keyword_tree_struct * kt struct ip_keyword_tree_list_struct * p
sc_ip_keyword_tree_struct
Public Attributeschar * keyword char * classname char * truename struct ip_keyword_tree_struct * across struct ip_keyword_tree_struct * up struct...
sc_ip_string_list_struct
Public Attributeschar * string struct ip_string_list_struct * p
sc_IPV2
Public Typesenum Status { OK =0, KeyNotFound =1, OutOfBounds =2, Malloc =3, NotAnArray =4, NotAScalar =5, Type =6, HasNoValue =7, ValNotExpd =8 } enum {...
sc_IrreducibleRepresentation
The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group. This includes the Mulliken...
sc_IsosurfaceGen
Inherited by sc::ImplicitSurfacePolygonizer.Public Member Functionsvirtual void isosurface (double value, TriangulatedSurface &surf)=0 virtual void...
sc_ISphericalTransform
This describes a solid harmonic to Cartesian transform.
sc_ISphericalTransformCCA
Inherits sc::ISphericalTransform.Public Member FunctionsISphericalTransformCCA (int l, int subl=-1) SphericalTransformComponent * new_components () This must...
sc_ISphericalTransformCints
Inherits sc::ISphericalTransform.Public Member FunctionsISphericalTransformCints (int l, int subl=-1) SphericalTransformComponent * new_components () This must...
sc_ISphericalTransformV3
Inherits sc::ISphericalTransform.Public Member FunctionsISphericalTransformV3 (int l, int subl=-1) SphericalTransformComponent * new_components () This must...
sc_KeyVal
The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program. A flexible input style and ease...
sc_KeyValValue
Inherits sc::RefCount. Inherited by sc::KeyValValueboolean, sc::KeyValValuechar, sc::KeyValValuedouble, sc::KeyValValuefloat, sc::KeyValValueint...
sc_KeyValValueboolean
Inherits sc::KeyValValue.Public Member FunctionsKeyValValueboolean (int v) KeyValValueboolean (const KeyValValueboolean &) KeyValValue::KeyValValueError...
sc_KeyValValuechar
Inherits sc::KeyValValue.Public Member FunctionsKeyValValuechar (char v) KeyValValuechar (const KeyValValuechar &) KeyValValue::KeyValValueError charvalue (char...
sc_KeyValValuedouble
Inherits sc::KeyValValue.Public Member FunctionsKeyValValuedouble (double v) KeyValValuedouble (const KeyValValuedouble &) KeyValValue::KeyValValueError...
sc_KeyValValuefloat
Inherits sc::KeyValValue.Public Member FunctionsKeyValValuefloat (float v) KeyValValuefloat (const KeyValValuefloat &) KeyValValue::KeyValValueError floatvalue...
sc_KeyValValueint
Inherits sc::KeyValValue.Public Member FunctionsKeyValValueint (int v) KeyValValueint (const KeyValValueint &) KeyValValue::KeyValValueError intvalue (int &)...
sc_KeyValValuepchar
Inherits sc::KeyValValue.Public Member FunctionsKeyValValuepchar (const char *) KeyValValuepchar (const KeyValValuepchar &) KeyValValue::KeyValValueError...
sc_KeyValValueRefDescribedClass
Inherits sc::KeyValValue.Public Member FunctionsKeyValValueRefDescribedClass (const Ref< DescribedClass > &v) KeyValValueRefDescribedClass (const...
sc_KeyValValuesize
Inherits sc::KeyValValue.Public Member FunctionsKeyValValuesize (int v) KeyValValuesize (const KeyValValuesize &) KeyValValue::KeyValValueError sizevalue...
sc_KeyValValuestring
Inherits sc::KeyValValue.Public Member FunctionsKeyValValuestring (const std::string &) KeyValValuestring (const KeyValValuestring &)...
sc_KeyValValueString
Inherits sc::KeyValValue.Public Typesenum Storage { Copy, Steal, Use }Public Member FunctionsKeyValValueString (const char *, KeyValValueString::Storage...
sc_LebedevLaikovIntegrator
An implementation of a Lebedev angular integrator. It uses code written by Dr. Dmitri N. Laikov. This can generate grids with the following numbers of points...
sc_LevelShift
Inherits sc::BlockedSCElementOp. Inherited by sc::ALevelShift, and sc::BLevelShift.Public Member FunctionsLevelShift (SCF *) int has_side_effects () By default...
sc_LibintStaticInterface
Generated automatically by Doxygen for MPQC from the source code.
sc_Libr12StaticInterface
Generated automatically by Doxygen for MPQC from the source code.
sc_LimitExceeded
template<class T> class sc::LimitExceeded< T >" This is thrown when a limit is exceeded. It is more general than ToleranceExceeded. For problems that are...
sc_LineOpt
The LineOpt abstract class is used to perform one dimensional optimizations.
sc_LinIPSimpleCo
The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule. The input is described in the documentation of its...
sc_LinOPSimpleCo
The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule. The input is described in the documentation of...
sc_LocalCLHFContribution
Public Member FunctionsLocalCLHFContribution (double *g, double *p) void set_bound (double i, double p) void check (double ival, double pval, int ij, int kl...
sc_LocalCLHFEnergyContribution
Public Member Functionsvoid set_bound (double, double) LocalCLHFEnergyContribution (double *p) void cont1 (int ij, int kl, double val) void cont2 (int ij, int...
sc_LocalCLHFGradContribution
Public Member FunctionsLocalCLHFGradContribution (double *p) double cont1 (int ij, int kl) double cont2 (int ij, int kl)
sc_LocalCLKSContribution
Public Member FunctionsLocalCLKSContribution (double *g, double *p, double a) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2...
sc_LocalCLKSEnergyContribution
Public Member FunctionsLocalCLKSEnergyContribution (double *p, double a) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int...
sc_LocalDiagSCMatrix
Inherits sc::DiagSCMatrix.Public Member FunctionsLocalDiagSCMatrix (const RefSCDimension &, LocalSCMatrixKit *) void save_data_state (StateOut &) double...
sc_LocalGBuild
Inherits sc::GBuild< T >.Public Member FunctionsLocalGBuild (T &t, const Ref< TwoBodyInt > &tbi, const Ref< PetiteList > &rpl, const Ref< GaussianBasisSet >...
sc_LocalHSOSContribution
Public Member FunctionsLocalHSOSContribution (double *g, double *p, double *go, double *po) void set_bound (double, double) void cont1 (int ij, int kl, double...
sc_LocalHSOSEnergyContribution
Public Member Functionsvoid set_bound (double, double) LocalHSOSEnergyContribution (double *p, double *po) void cont1 (int ij, int kl, double val) void cont2...
sc_LocalHSOSGradContribution
Public Member FunctionsLocalHSOSGradContribution (double *p, double *po) double cont1 (int ij, int kl) double cont2 (int ij, int kl)
sc_LocalHSOSKSContribution
Public Member FunctionsLocalHSOSKSContribution (double *g, double *p, double *go, double *po, double _a0) void set_bound (double, double) void cont1 (int ij...
sc_LocalHSOSKSEnergyContribution
Public Member FunctionsLocalHSOSKSEnergyContribution (double *p, double *po, double _a0) void set_bound (double, double) void cont1 (int ij, int kl, double val)...
sc_LocalLBGBuild
Inherits sc::GBuild< T >.Public Member FunctionsLocalLBGBuild (T &t, const Ref< TwoBodyInt > &tbi, const Ref< Integral > &ints, const Ref< GaussianBasisSet >...
sc_LocalOSSContribution
Public Member FunctionsLocalOSSContribution (double *g, double *p, double *ga, double *pa, double *gb, double *pb) void set_bound (double, double) void cont1...
sc_LocalOSSEnergyContribution
Public Member Functionsvoid set_bound (double, double) LocalOSSEnergyContribution (double *p, double *pa, double *pb) void cont1 (int ij, int kl, double val)...
sc_LocalOSSGradContribution
Public Member FunctionsLocalOSSGradContribution (double *p, double *pa, double *pb) double cont1 (int ij, int kl) double cont2 (int ij, int kl)
sc_LocalSCMatrix
Inherits sc::SCMatrix.Public Member FunctionsLocalSCMatrix (const RefSCDimension &, const RefSCDimension &, LocalSCMatrixKit *) void assign_val (double)...
sc_LocalSCMatrixKit
The LocalSCMatrixKit produces matrices that work in a single processor environment.
sc_LocalSCVector
Inherits sc::SCVector.Public Member FunctionsLocalSCVector (const RefSCDimension &, LocalSCMatrixKit *) void assign_val (double) Overridden to implement the...
sc_LocalSymmSCMatrix
Inherits sc::SymmSCMatrix.Public Member FunctionsLocalSymmSCMatrix (const RefSCDimension &, LocalSCMatrixKit *) double get_element (int, int) const Return or...
sc_LocalTBGrad
Inherits sc::TBGrad< T >.Public Member FunctionsLocalTBGrad (T &t, const Ref< TwoBodyDerivInt > &tbdi, const Ref< PetiteList > &pl, const Ref< GaussianBasisSet...
sc_LocalTCContribution
Public Member FunctionsLocalTCContribution (double *ga, double *pa, double *gb, double *pb, double *ka, double *opa, double *kb, double *opb) void set_bound...
sc_LocalTCEnergyContribution
Public Member FunctionsLocalTCEnergyContribution (double *pa, double *pb, double *opa, double *opb) void set_bound (double, double) void cont1 (int ij, int kl...
sc_LocalTCGradContribution
Public Member FunctionsLocalTCGradContribution (double *p, double *pa, double *pb, double c1, double c2) double cont1 (int ij, int kl) double cont2 (int ij, int...
sc_LocalUHFContribution
Public Member FunctionsLocalUHFContribution (double *ga, double *pa, double *gb, double *pb) void set_bound (double, double) void cont1 (int ij, int kl, double...
sc_LocalUHFEnergyContribution
Public Member FunctionsLocalUHFEnergyContribution (double *a, double *b) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int...
sc_LocalUHFGradContribution
Public Member FunctionsLocalUHFGradContribution (double *a, double *b) double cont1 (int ij, int kl) double cont2 (int ij, int kl)
sc_LocalUKSContribution
Public Member FunctionsLocalUKSContribution (double *ga, double *pa, double *gb, double *pb, double a) void set_bound (double, double) void cont1 (int ij, int...
sc_LocalUKSEnergyContribution
Public Member FunctionsLocalUKSEnergyContribution (double *a, double *b, double an) void set_bound (double, double) void cont1 (int ij, int kl, double val) void...
sc_LSDACFunctional
An abstract base class for local correlation functionals.
sc_LYPCFunctional
Implements the Lee, Yang, and Parr functional. B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett., 157(3), pp. 200-206, 1989. C. Lee, W. Yang, and...
sc_MachineTopology
Inherits sc::DescribedClass. Inherited by sc::HypercubeTopology.Public Member FunctionsMachineTopology (const Ref< KeyVal > &) virtual Ref< GlobalMsgIter >...
sc_mat3
Public Member Functionsmat3 (const vec3 &v0, const vec3 &v1, const vec3 &v2) mat3 (const double d) mat3 (const mat3 &m) mat3 & operator= (const mat3 &m) mat3 &...
sc_mat4
Public Member Functionsmat4 (const vec4 &v0, const vec4 &v1, const vec4 &v2, const vec4 &v3) mat4 (const double d) mat4 (const mat4 &m) mat4 & operator= (const...
sc_Material
Inherits sc::DescribedClass.Public Member FunctionsMaterial (const Ref< KeyVal > &) Parameter< Color > & diffuse () Parameter< Color > & ambient () void print...
sc_MaxIterExceeded
This is thrown when an iterative algorithm attempts to use more iterations than allowed.
sc_MBPT2
The MBPT2 class implements several second-order perturbation theory methods.
sc_MBPT2_R12
The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.
sc_MCSearch
This performs line searches with cubic steps. It is based on the Fortran MCSRCH and MCSTEP routines produced by: Argonne National Laboratory. MINPACK Project...
sc_MemAllocFailed
This is thrown when a memory allocation fails.
sc_MemoryDataRequest
Public Typesenum { NData = 6 } enum Request { Deactivate, Sync, Retrieve, Replace, DoubleSum }Public Member FunctionsMemoryDataRequest (Request r, int node=0...
sc_MemoryDataRequestQueue
Public Typesenum { MaxDepth = 1024 }Public Member Functionsint n () const void push (MemoryDataRequest &) void pop (MemoryDataRequest &) MemoryDataRequest &...
sc_MemoryGrp
The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine. Several specializations are available. For one processor...
sc_MemoryGrpBuf
template<class data_t> class sc::MemoryGrpBuf< data_t >" The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained...
sc_MemoryIter
Public Member FunctionsMemoryIter (void *data, distsize_t *offsets, int n) void begin (distsize_t offset, int size) int ready () void next () void * data () int...
sc_MessageGrp
The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.
sc_message_struct
Public Attributesvoid * buf int size int type struct message_struct * p
sc_MOIndexSpace
Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g. atomic orbitals). In...
sc_MOIntsTransformFactory
MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
sc_MOLagrangian
Inherits sc::BlockedSCElementOp2.Public Member FunctionsMOLagrangian (SCF *s) int has_side_effects () void process (SCMatrixBlockIter &bi1, SCMatrixBlockIter...
sc_MolecularCoor
The MolecularCoor abstract class describes the coordinate system used to describe a molecule. It is used to convert a molecule's cartesian coordinates to and...
sc_MolecularEnergy
The MolecularEnergy abstract class inherits from the Function class. It computes the energy of the molecule as a function of the geometry. The coordinate system...
sc_MolecularFormula
The MolecularFormula class is used to calculate the molecular formula of a Molecule. There is only one constructor which takes Ref<Molecule> as input.
sc_MolecularFrequencies
The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.
sc_MolecularHessian
MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates.
sc_Molecule
The Molecule class contains information about molecules. It has a KeyVal constructor that can create a new molecule from either a PDB file or from a list of...
sc_MoleculeColorizer
Inherits sc::DescribedClass. Inherited by sc::AtomProximityColorizer, sc::DensityColorizer, and sc::GradDensityColorizer.Public Member...
sc_MolEnergyConvergence
Inherits sc::Convergence.Public Member FunctionsMolEnergyConvergence (StateIn &) MolEnergyConvergence (const Ref< KeyVal > &) The KeyVal constructor. void...
sc_MolFreqAnimate
Inherits sc::AnimatedObject.Public Member FunctionsMolFreqAnimate (const Ref< KeyVal > &) void set_mode (int i, int j) int nobject () Ref< RenderedObject >...
sc_MOPairIter
MOPairIter gives the ordering of orbital pairs.
sc_MOPairIterFactory
This class produces MOPairIter objects.
sc_MP2BasisExtrap
Inherits sc::SumMolecularEnergy.Public Member FunctionsMP2BasisExtrap (const Ref< KeyVal > &) MP2BasisExtrap (StateIn &) void save_data_state (StateOut &) Save...
sc_MP2R12Energy
Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
sc_MPIMessageGrp
The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.
sc_MPQC_CartesianIterCCA
Inherits sc::CartesianIter.Public Member FunctionsCartesianIterCCA (int l) void start () Start the iteration. void next () Move to the next Cartesian function...
sc_mPW91XFunctional
Implements a modified 1991 Perdew-Wang exchange functional. C. Adamo and V. Barone, J. Chem. Phys., 108(2), pp. 664-674, 1998.
sc_msgbuf_struct
Public Attributesint type int from int size
sc_MsgMemoryGrp
A MsgMemoryGrp that initializes its data using a messagegrp.
sc_MsgStateBufRecv
The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.
sc_MsgStateRecv
The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.
sc_MsgStateSend
The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.
sc_MTMPIMemoryGrp
This MemoryGrp class requires a MT-safe MPI implementation. The default MessageGrp must be a MPIMessageGrp. MPI must be safe with respect to the default...
sc_NCAccResult
template<class T> class sc::NCAccResult< T >" This associates a result non-class datum with an accuracy.
sc_NCResult
template<class T> class sc::NCResult< T >" This is similar to Result, but can be used with non-class types.
sc_NElFunctional
The NElFunctional computes the number of electrons. It is primarily for testing the integrator.
sc_NewP86CFunctional
Inherits sc::DenFunctional.Public Member FunctionsNewP86CFunctional (const Ref< KeyVal > &) NewP86CFunctional (StateIn &) void save_data_state (StateOut &) Save...
sc_NewtonOpt
Inherits sc::Optimize.Public Member FunctionsNewtonOpt (const Ref< KeyVal > &) NewtonOpt (StateIn &) void save_data_state (StateOut &) Save the base classes...
sc_NonlinearTransform
The NonlinearTransform class transforms between two nonlinear coordinate systems. It is needed when a change of coordinates occurs in the middle of an...
sc_NonreentrantUncappedTorusHoleShape
Inherits sc::UncappedTorusHoleShape.Public Member FunctionsNonreentrantUncappedTorusHoleShape (double r, const SphereShape &, const SphereShape &) double...
sc_OneBody3IntOp
Inherits sc::SCElementOp3.Public Member FunctionsOneBody3IntOp (const Ref< OneBodyInt > &b) OneBody3IntOp (const Ref< OneBodyIntIter > &) void process...
sc_OneBodyDerivInt
OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
sc_OneBodyDerivIntCCA
This implements one body derivative integrals. It is given a function pointer to the Int1eCCA member that computes the particular integral of interest.
sc_OneBodyDerivIntV3
This implements one body derivative integrals in the IntV3 library. It is given a function pointer to the Int1eV3 member that computes the particular integral...
sc_OneBodyInt
OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
sc_OneBodyIntCCA
This implements one body integrals through the CCA interface. It is given a function pointer to the IntCCA member that computes the particular integral of...
sc_OneBodyIntCints
This implements most one body integrals in the Cints library. It is given a function pointer to the Int1e member that computes the particular integral of...
sc_OneBodyIntIter
Inherits sc::RefCount. Inherited by sc::SymmOneBodyIntIter.Public Member FunctionsOneBodyIntIter (const Ref< OneBodyInt > &) virtual void start (int ist=0, int...
sc_OneBodyIntOp
Inherits sc::SCElementOp.Public Member FunctionsOneBodyIntOp (const Ref< OneBodyInt > &) OneBodyIntOp (const Ref< OneBodyIntIter > &) void process...
sc_OneBodyIntV3
This implements most one body integrals in the IntV3 library. It is given a function pointer to the Int1eV3 member that computes the particular integral of...
sc_OneBodyOneCenterDerivInt
OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
sc_OneBodyOneCenterInt
OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.
sc_OneBodyOneCenterWrapper
Inherits sc::OneBodyOneCenterInt.Public Member FunctionsOneBodyOneCenterWrapper (const Ref< OneBodyInt > &ob, int sh2=0) void compute_shell (int) Computes the...
sc_OneBodySOInt
Inherits sc::RefCount.Public Member FunctionsOneBodySOInt (const Ref< OneBodyInt > &) Ref< SOBasis > basis () const Ref< SOBasis > basis1 () const Ref< SOBasis...
sc_OneBodyWavefunction
A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
sc_OOGLRender
Inherits sc::FileRender.Public Member FunctionsOOGLRender (const char *filename) OOGLRender (std::ostream &o=ExEnv::out0()) OOGLRender (const Ref< KeyVal > &)...
sc_Optimize
The Optimize class is an abstract base class for classes that find the extreme points of Function's.
sc_Orbital
Inherits sc::Volume.Public Member FunctionsOrbital (const Ref< KeyVal > &) Orbital (const Ref< OneBodyWavefunction > &, int orbital) virtual void boundingbox...
sc_OSSHF
Inherits sc::OSSSCF.Public Member FunctionsOSSHF (StateIn &) OSSHF (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes (with...
sc_OSSSCF
Inherits sc::SCF. Inherited by sc::OSSHF.Public Member FunctionsOSSSCF (StateIn &) OSSSCF (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the...
sc_OutSimpleCo
Inherits sc::SimpleCo.Public Member FunctionsOutSimpleCo (const OutSimpleCo &) OutSimpleCo (const char *refr, int, int, int, int) This constructor takes a...
sc_OverlapOrthog
This class computes the orthogonalizing transform for a basis set.
sc_P86CFunctional
Implements the Perdew 1986 (P86) correlation functional. J. P. Perdew, Phys. Rev. B, 33(12), pp. 8822-8824. J. P. Perdew, Phys. Rev. B. 34(10), pp. 7406.
sc_ParallelRegionTimer
Inherits sc::RegionTimer.Public Member FunctionsParallelRegionTimer (const Ref< MessageGrp > &, const char *topname='total', int cpu_time=0, int wall_time=1)...
sc_Parameter
Public Member Functionsvoid set (const T &a) void override (int overrides=1) const T & value () const int overrides () const int is_set () const
sc_ParentClass
Gives one parent class of a class.
sc_ParentClasses
Gives a list of parent classes of a class.
sc_ParsedKeyVal
Converts textual information into keyword/value assocations. The parsing is done with an IPV2 object. The keyval for more information on the input format.
sc_PBECFunctional
Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996...
sc_PBEXFunctional
Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996. John...
sc_PetiteList
Inherits sc::RefCount.Public Member FunctionsPetiteList (const Ref< GaussianBasisSet > &, const Ref< Integral > &) Ref< GaussianBasisSet > basis () Ref<...
sc_point
Public Attributesdouble x double y double z
sc_PointChargeData
Inherits sc::RefCount.Public Member FunctionsPointChargeData (int ncharge, const double *const *positions, const double *charges, int copy_data=0) int ncharges...
sc_PointChargeIntV3
Inherits sc::OneBodyInt.Public Member FunctionsPointChargeIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref<...
sc_PointGroup
The PointGroup class is really a place holder for a CharacterTable. It contains a string representation of the Schoenflies symbol of a point group, a frame of...
sc_PointInputData
Contains data needed at each point by a DenFunctional.
sc_PointInputData_SpinData
Public Attributesdouble rho double rho_13 double del_rho [3] double gamma double hes_rho [6] double lap_rho
sc_PointOutputData
Contains data generated at each point by a DenFunctional.
sc_Pool
Public Member FunctionsPool (size_t) size_t size () void * allocate (size_t size) void release (void *d) double * allocate_double (size_t n) void release...
sc_PoolData
Public Typesenum { magic = 0x1f1d1e1c }Public Member FunctionsPoolData (size_t size) PoolData * next () PoolData * prev () void next (PoolData *) void prev...
sc_PowellUpdate
The PowellUpdate class is used to specify a Powell hessian update. This hessian update method is the recommended method for use with transition state searches...
sc_PrefixKeyVal
PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys. This is convenient for reading keys grouped together with a common prefix.
sc_PrimPairsCints
PrimPairsCints contains primitive pair data.
sc_prim_pair_t
Public Attributesdouble P [3] double gamma double ovlp
sc_ProcFileGrp
The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.
sc_ProcMemoryGrp
The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.
sc_ProcMessageGrp
ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.
sc_ProcThreadGrp
The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.
sc_ProgrammingError
This is thrown when a situations arises that should be impossible.
sc_PsiCCSD
PsiCCSD is a concrete implementation of Psi CCSD wave function.
sc_PsiCCSD_T
PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.
sc_PsiCLHF
PsiCLHF is a concrete implementation of Psi RHF wave function.
sc_PsiEffH
Inherits sc::AccumEffectiveH.Public Member FunctionsPsiEffH (SCF *)Protected Member Functionsvoid init ()Additional Inherited Members
sc_PsiExEnv
PsiExEnv specifies a Psi calculation.
sc_PsiFile11
PsiFile11 is a Psi gradient file.
sc_PsiHSOSHF
PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
sc_PsiInput
PsiInput is a Psi input file.
sc_PsiSCF
PsiSCF is an abstract base for all Psi SCF wave functions.
sc_PsiUHF
PsiUHF is a concrete implementation of Psi UHF wave function.
sc_PsiWavefunction
PsiWavefunction is an abstract base for all Psi wave functions. Its KeyVal constructor is invoked by all KeyVal constructors of concrete implementations of...
sc_PthreadThreadGrp
The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.
sc_PumaThreadGrp
The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.
sc_PW86XFunctional
Implements the Perdew-Wang 1986 (PW86) Exchange functional. J. P. Perdew and Y. Wang, Phys. Rev. B, 33(12), pp 8800-8802, 1986.
sc_PW91CFunctional
The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional. J. P. Perdew, Proceedings of the...
sc_PW91XFunctional
The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional. J. P. Perdew, Proceedings of the 75...
sc_PW92LCFunctional
Implements the PW92 local (LSDA) correlation term. This local correlation functional is used in PW91 and PBE. J. P. Perdew and Y. Wang. Phys. Rev. B, 45, 13244...
sc_PZ81LCFunctional
Implements the PZ81 local (LSDA) correlation functional. This local correlation functional is used in P86. J. P. Perdew and A. Zunger, Phys. Rev. B, 23, pp...
sc_QNewtonOpt
The QNewtonOpt implements a quasi-Newton optimization scheme.
sc_R12Amplitudes
R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. The first-order wave function terms which result from linear R12...
sc_R12IntEval
R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories. This class is used by all Wavefunction classes that implement...
sc_R12IntEvalInfo
Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
sc_R12IntsAcc
R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively. ijxy is only the storage...
sc_R12IntsAcc_MemoryGrp
Inherits sc::R12IntsAcc.Public Member FunctionsR12IntsAcc_MemoryGrp (Ref< MemoryGrp > &, int num_te_types, int ni, int nj, int nx, int ny) R12IntsAcc_MemoryGrp...
sc_R12IntsAcc_MPIIOFile
Inherits sc::R12IntsAcc. Inherited by sc::R12IntsAcc_MPIIOFile_Ind.Classesstruct PairBlkInfoPublic Member FunctionsR12IntsAcc_MPIIOFile (Ref< MemoryGrp > &mem...
sc_R12IntsAcc_MPIIOFile_Ind
Inherits sc::R12IntsAcc_MPIIOFile.Public Member FunctionsR12IntsAcc_MPIIOFile_Ind (Ref< MemoryGrp > &mem, const char *filename, int num_te_types, int ni, int...
sc_R12IntsAcc_MPIIOFile_PairBlkInfo
Public Attributesdouble * ints_ [max_num_te_types_] int refcount_ [max_num_te_types_] MPI_Offset offset_
sc_R12IntsAcc_Node0File
Inherits sc::R12IntsAcc.Public Member FunctionsR12IntsAcc_Node0File (Ref< MemoryGrp > &mem, const char *filename, int num_te_types, int ni, int nj, int nx, int...
sc_RadialAngularIntegrator
An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.
sc_RadialIntegrator
An abstract base class for radial integrators.
sc_RangeLock
Public Member FunctionsRangeLock (Pool *pool=0) void increment (int start, int fence) void decrement (int start, int fence) void set (int start, int fence, int...
sc_RangeLockItem
Public Member FunctionsRangeLockItem (RangeLockItem *p, RangeLockItem *n, int s, int f, int v)Static Public Member Functionsstatic void * operator new (size_t...
sc_RDMAMemoryGrp
The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class. It uses RDMA to implement global shared memory.
sc_ReadMolecularHessian
ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
sc_RedundantCartesianIter
RedundantCartesianIter objects loop through all possible combinations of a given number of axes. This is used to compute the transformation matrices that maps a...
sc_RedundantCartesianIterCCA
Inherits sc::RedundantCartesianIter.Public Member FunctionsRedundantCartesianIterCCA (int l) int bfn () Return the current Cartesian basis function number.
sc_RedundantCartesianIterCints
Inherits sc::RedundantCartesianIter.Public Member FunctionsRedundantCartesianIterCints (int l) int bfn () Return the current Cartesian basis function number.
sc_RedundantCartesianIterV3
Inherits sc::RedundantCartesianIter.Public Member FunctionsRedundantCartesianIterV3 (int l) int bfn () Return the current Cartesian basis function number.
sc_RedundantCartesianSubIter
Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
sc_RedundantCartesianSubIterCCA
Inherits sc::RedundantCartesianSubIter.Public Member FunctionsRedundantCartesianSubIterCCA (int l) int bfn () Return the current Cartesian basis function...
sc_RedundantCartesianSubIterCints
Inherits sc::RedundantCartesianSubIter.Public Member FunctionsRedundantCartesianSubIterCints (int l) int bfn () Return the current Cartesian basis function...
sc_RedundantCartesianSubIterV3
Inherits sc::RedundantCartesianSubIter.Public Member FunctionsRedundantCartesianSubIterV3 (int l) int bfn () Return the current Cartesian basis function number.
sc_RedundMolecularCoor
The RedundMolecularCoor class provides a redundant set of simple internal coordinates.
sc_ReentrantUncappedTorusHoleShape
Inherits sc::UncappedTorusHoleShape.Public Member FunctionsReentrantUncappedTorusHoleShape (double r, const SphereShape &, const SphereShape &) int is_outside...
sc_Ref
template<class T> class sc::Ref< T >" A template class that maintains references counts. Several of these operations can cause a reference to an object to be...
sc_RefBase
Provides a few utility routines common to all Ref template instantiations.
sc_RefCount
The base class for all reference counted objects. If multiple inheritance is used, RefCount must be virtually inherited from, otherwise references to invalid...
sc_RefDiagSCMatrix
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
sc_RefSCDimension
The RefSCDimension class is a smart pointer to an SCDimension specialization.
sc_RefSCMatrix
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
sc_RefSCVector
The RefSCVector class is a smart pointer to an SCVector specialization.
sc_RefSymmSCMatrix
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
sc_RegionTimer
The RegionTimer class is used to record the time spent in a section of code. During the run of a code, enter and exit members are called to begin and end timed...
sc_Render
Inherits sc::DescribedClass. Inherited by sc::FileRender.Public Member FunctionsRender (const Ref< KeyVal > &) Ref< Material > default_material () Ref<...
sc_RenderedBallMolecule
Inherits sc::RenderedMolecule.Public Member FunctionsRenderedBallMolecule (const Ref< KeyVal > &keyval) void init ()Additional Inherited Members
sc_RenderedMolecularSurface
Inherits sc::RenderedMolecule.Public Member FunctionsRenderedMolecularSurface (const Ref< KeyVal > &keyval) void init (int reinit_surf) void init ()Protected...
sc_RenderedMolecule
Inherits sc::RenderedObject. Inherited by sc::RenderedBallMolecule, sc::RenderedMolecularSurface, and sc::RenderedStickMolecule.Public Member...
sc_RenderedObject
Inherits sc::DescribedClass. Inherited by sc::RenderedMolecule, sc::RenderedObjectSet, sc::RenderedPolygons, sc::RenderedPolylines, and...
sc_RenderedObjectSet
Inherits sc::RenderedObject.Public Member FunctionsRenderedObjectSet (int capacity=10) RenderedObjectSet (const Ref< KeyVal > &) int n () const const Ref<...
sc_RenderedPolygons
Inherits sc::RenderedObject.Public Typesenum Coloring { None, Vertex }Public Member FunctionsRenderedPolygons (const Ref< KeyVal > &) void initialize (int...
sc_RenderedPolylines
Inherits sc::RenderedObject.Public Typesenum Coloring { None, Vertex }Public Member FunctionsRenderedPolylines (const Ref< KeyVal > &) void initialize (int...
sc_RenderedSphere
Inherits sc::RenderedObject.Public Member FunctionsRenderedSphere (const Ref< Material > &) RenderedSphere (const Ref< KeyVal > &)Protected Member Functionsvoid...
sc_RenderedStickMolecule
Inherits sc::RenderedMolecule.Public Member FunctionsRenderedStickMolecule (const Ref< KeyVal > &keyval) void init ()Protected Attributesint...
sc_ReplDiagSCMatrix
Inherits sc::DiagSCMatrix.Public Member FunctionsReplDiagSCMatrix (const RefSCDimension &, ReplSCMatrixKit *) void assign_val (double) Overridden to implement...
sc_ReplSCMatrix
Inherits sc::SCMatrix.Public Member FunctionsReplSCMatrix (const RefSCDimension &, const RefSCDimension &, ReplSCMatrixKit *) void assign_val (double)...
sc_ReplSCMatrixKit
The ReplSCMatrixKit produces matrices that work in a many processor environment. A copy of the entire matrix is stored on each node.
sc_ReplSCMatrixListSubblockIter
Inherits sc::SCMatrixListSubblockIter.Public Member FunctionsReplSCMatrixListSubblockIter (Access, const Ref< SCMatrixBlockList > &list, const Ref< MessageGrp >...
sc_ReplSCVector
Inherits sc::SCVector.Public Member FunctionsReplSCVector (const RefSCDimension &, ReplSCMatrixKit *) void assign_val (double) Overridden to implement the...
sc_ReplSymmSCMatrix
Inherits sc::SymmSCMatrix.Public Member FunctionsReplSymmSCMatrix (const RefSCDimension &, ReplSCMatrixKit *) void assign_val (double) Overridden to implement...
sc_Result
template<class T> class sc::Result< T >" Result are members of Compute specializations that keep track of whether or not a particular result should be computed...
sc_ResultInfo
This is a base class for all of Compute's result types. Usually Result<Type> will be used to create a result that has a particular datum associated with it...
sc_SavableState
Base class for objects that can save/restore state.
sc_SavableStateProxy
Create a proxy for a SavableState object. This can be used to include an object that has been saved with SavableState in an input file for ParsedKeyVal.
sc_ScaledTorsSimpleCo
The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. The scaled torsion is more stable that ordinary torsions (see the...
sc_SCBlockInfo
SCBlockInfo contains blocking information for the SCDimension class. There are really two ways that it can contain blocking information. In the first way, a...
sc_SCDestructiveElementProduct
Inherits sc::SCElementOp2.Public Member FunctionsSCDestructiveElementProduct (StateIn &) int has_side_effects () void save_data_state (StateOut &) Save the base...
sc_SCDimension
The SCDimension class is used to determine the size and blocking of matrices. The blocking information is stored by an object of class SCBlockInfo.
sc_SCElementAccumulateDiagSCMatrix
Inherits sc::SCElementOp.Public Member FunctionsSCElementAccumulateDiagSCMatrix (DiagSCMatrix *) int has_side_effects () By default this returns nonzero. void...
sc_SCElementAccumulateSCMatrix
Inherits sc::SCElementOp.Public Member FunctionsSCElementAccumulateSCMatrix (SCMatrix *) int has_side_effects () By default this returns nonzero. void process...
sc_SCElementAccumulateSCVector
Inherits sc::SCElementOp.Public Member FunctionsSCElementAccumulateSCVector (SCVector *) int has_side_effects () By default this returns nonzero. void process...
sc_SCElementAccumulateSymmSCMatrix
Inherits sc::SCElementOp.Public Member FunctionsSCElementAccumulateSymmSCMatrix (SymmSCMatrix *) int has_side_effects () By default this returns nonzero. void...
sc_SCElementAssign
Inherits sc::SCElementOp.Public Member FunctionsSCElementAssign (double a) SCElementAssign (StateIn &) int has_side_effects () By default this returns nonzero...
sc_SCElementDot
Inherits sc::SCElementOp.Public Member FunctionsSCElementDot (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the...
sc_SCElementInvert
Inherits sc::SCElementOp.Public Member FunctionsSCElementInvert (double threshold=0.0) SCElementInvert (StateIn &) int has_side_effects () By default this...
sc_SCElementKNorm
Computed k-norm of matrix.
sc_SCElementMaxAbs
Inherits sc::SCElementOp.Public Member FunctionsSCElementMaxAbs (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and...
sc_SCElementMinAbs
Inherits sc::SCElementOp.Public Member FunctionsSCElementMinAbs (double rinit) SCElementMinAbs (StateIn &) void save_data_state (StateOut &) Save the base...
sc_SCElementOp
Objects of class SCElementOp are used to perform operations on the elements of matrices. When the SCElementOp object is given to the element_op member of a...
sc_SCElementOp2
The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously. The two matrices involved must have...
sc_SCElementOp3
The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously. The three matrices involved must have...
sc_SCElementRandomize
Inherits sc::SCElementOp.Public Member FunctionsSCElementRandomize (StateIn &) int has_side_effects () By default this returns nonzero. void save_data_state...
sc_SCElementScalarProduct
Inherits sc::SCElementOp2.Public Member FunctionsSCElementScalarProduct (StateIn &) void save_data_state (StateOut &) Save the base classes (with...
sc_SCElementScale
Inherits sc::SCElementOp.Public Member FunctionsSCElementScale (double a) SCElementScale (StateIn &) int has_side_effects () By default this returns nonzero...
sc_SCElementScaleDiagonal
Inherits sc::SCElementOp.Public Member FunctionsSCElementScaleDiagonal (double a) SCElementScaleDiagonal (StateIn &) int has_side_effects () By default this...
sc_SCElementShiftDiagonal
Inherits sc::SCElementOp.Public Member FunctionsSCElementShiftDiagonal (double a) SCElementShiftDiagonal (StateIn &) int has_side_effects () By default this...
sc_SCElementSquareRoot
Inherits sc::SCElementOp.Public Member FunctionsSCElementSquareRoot (double a) SCElementSquareRoot (StateIn &) int has_side_effects () By default this returns...
sc_SCElementSumAbs
Inherits sc::SCElementOp.Public Member FunctionsSCElementSumAbs (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and...
sc_SCException
This is a std::exception specialization that records information about where an exception took place.
sc_SCExtrapData
SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.
sc_SCExtrapError
SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
sc_SCF
The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
sc_SCFEnergy
Inherits sc::SCElementOp2.Public Member Functionsint has_collect () void defer_collect (int h) void collect (const Ref< MessageGrp > &grp) double result () void...
sc_SCFormIO
This utility class is used to print only on node 0 and to provide attractive indentation of output.
sc_SCMatrix
The SCMatrix class is the abstract base class for general double valued n by m matrices. For symmetric matrices use SymmSCMatrix and for diagonal matrices use...
sc_SCMatrix3
Public Member FunctionsSCMatrix3 (const SCMatrix3 &) SCMatrix3 (const RefSCMatrix3 &) SCMatrix3 (double x[9]) SCMatrix3 (const SCVector3 &p1, const SCVector3...
sc_SCMatrixBlock
SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors.
sc_SCMatrixBlockIter
The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.
sc_SCMatrixBlockList
Inherits sc::SavableState.Public Member FunctionsSCMatrixBlockList (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)...
sc_SCMatrixBlockListIter
Public Member FunctionsSCMatrixBlockListIter (SCMatrixBlockListLink *l) int operator!= (const SCMatrixBlockListIter p) const void operator++ () void operator++...
sc_SCMatrixBlockListLink
Public Member FunctionsSCMatrixBlockListLink (SCMatrixBlock *, SCMatrixBlockListLink *=0) void block (SCMatrixBlock *) void next (SCMatrixBlockListLink *link)...
sc_SCMatrixCompositeSubblockIter
Inherits sc::SCMatrixSubblockIter.Public Member FunctionsSCMatrixCompositeSubblockIter (Access, int niter) SCMatrixCompositeSubblockIter (Ref<...
sc_SCMatrixDiagBlock
The SCMatrixDiagBlock describes a diagonal piece of a matrix. The following bit of code illustrates the data layout: fill(double **matrix, SCMatrixDiagBlock &b)...
sc_SCMatrixDiagBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCMatrixDiagBlockIter (SCMatrixDiagBlock *) int i () Returns the row index. int j () Returns the column...
sc_SCMatrixDiagSubBlock
The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix. The following bit of code illustrates the data layout: fill(double **matrix...
sc_SCMatrixDiagSubBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCMatrixDiagSubBlockIter (SCMatrixDiagSubBlock *) int i () Returns the row index. int j () Returns the...
sc_SCMatrixdouble
Public Member FunctionsSCMatrixdouble (const SCMatrixdouble &) double operator= (double a) double operator= (const SCMatrixdouble &) operator double () double...
sc_SCMatrixJointSubblockIter
Inherits sc::SCMatrixSubblockIter.Public Member FunctionsSCMatrixJointSubblockIter (const Ref< SCMatrixSubblockIter > &, const Ref< SCMatrixSubblockIter > &...
sc_SCMatrixKit
The SCMatrixKit abstract class acts as a factory for producing matrices. By using one of these, the program makes sure that all of the matrices are consistent.
sc_SCMatrixListSubblockIter
Inherits sc::SCMatrixSubblockIter. Inherited by sc::DistSCMatrixListSubblockIter, and sc::ReplSCMatrixListSubblockIter.Public Member...
sc_SCMatrixLTriBlock
The SCMatrixLTriBlock describes a triangular piece of a matrix. The following bit of code illustrates the data layout: fill(double **matrix, SCMatrixLTriBlock...
sc_SCMatrixLTriBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCMatrixLTriBlockIter (SCMatrixLTriBlock *) int i () Returns the row index. int j () Returns the column...
sc_SCMatrixLTriSubBlock
The SCMatrixLTriSubBlock describes a triangular subblock of a matrix. The following bit of code illustrates the data layout: fill(double **matrix...
sc_SCMatrixLTriSubBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCMatrixLTriSubBlockIter (SCMatrixLTriSubBlock *) int i () Returns the row index. int j () Returns the...
sc_SCMatrixNullSubblockIter
Inherits sc::SCMatrixSubblockIter.Public Member FunctionsSCMatrixNullSubblockIter (Access) void begin () Start at the beginning. int ready () Returns nonzero if...
sc_SCMatrixRectBlock
The SCMatrixRectBlock describes a rectangular piece of a matrix. The following bit of code illustrates the data layout: fill(double **matrix, SCMatrixRectBlock...
sc_SCMatrixRectBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCMatrixRectBlockIter (SCMatrixRectBlock *) int i () Returns the row index. int j () Returns the column...
sc_SCMatrixRectSubBlock
The SCMatrixRectSubBlock describes a rectangular piece of a matrix. The following bit of code illustrates the data layout: fill(double **matrix...
sc_SCMatrixRectSubBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCMatrixRectSubBlockIter (SCMatrixRectSubBlock *) int i () Returns the row index. int j () Returns the...
sc_SCMatrixSimpleSubblockIter
Inherits sc::SCMatrixSubblockIter.Public Member FunctionsSCMatrixSimpleSubblockIter (Access, const Ref< SCMatrixBlock > &b) void begin () Start at the...
sc_SCMatrixSubblockIter
Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix. The object must be deleted before using the matrix that owns the...
sc_scprintf
This class allows printf like output to put sent to an ostream.
sc_SCVector
The SCVector class is the abstract base class for double valued vectors.
sc_SCVector3
Public Member FunctionsSCVector3 (const double p[3]) SCVector3 (double d) SCVector3 (double x, double y, double z) SCVector3 (const SCVector3 &p) SCVector3...
sc_SCVectordouble
Public Member FunctionsSCVectordouble (const SCVectordouble &) double operator= (double a) double operator= (const SCVectordouble &) operator double () double...
sc_SCVectorSimpleBlock
The SCVectorSimpleBlock describes a piece of a vector. The following bit of code illustrates the data layout: fill(double *vector, SCVectorSimpleBlock &b) { int...
sc_SCVectorSimpleBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCVectorSimpleBlockIter (SCVectorSimpleBlock *) int i () Returns the row index. int j () Returns the...
sc_SCVectorSimpleSubBlock
The SCVectorSimpleSubBlock describes a subblock of a vector. The following bit of code illustrates the data layout: fill(double *vector, SCVectorSimpleSubBlock...
sc_SCVectorSimpleSubBlockIter
Inherits sc::SCMatrixBlockIter.Public Member FunctionsSCVectorSimpleSubBlockIter (SCVectorSimpleSubBlock *) int i () Returns the row index. int j () Returns the...
sc_SelfConsistentExtrapolation
The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,. [ bar{x}' = f(bar{x}) ]
sc_SetIntCoor
The SetIntCoor class describes a set of internal coordinates. It can automatically generate these coordinates using a integral coordinate generator object (see...
sc_Shape
A Shape is a Volume represents an 3D solid. The value of the Shape at each point in space is the distance to the surface. The distance is negative if the point...
sc_ShellExtent
Inherits sc::RefCount.Public Member Functionsvoid init (const Ref< GaussianBasisSet > &, double resolution=1.0, double tolerance=DBL_EPSILON) const std::vector<...
sc_ShellPairCints
ShellPairCints provides all primitive pair data for a given shell pair.
sc_ShellPairIter
Public Member Functionsvoid init (const double *buffer, int ishell, int jshell, int ioff, int joff, int nfunci, int nfuncj, int redund=0, double scale=1.0) void...
sc_ShellPairsCints
ShellPairsCints contains primitive pair data for all shell pairs.
sc_ShellQuartetIter
Public Member Functionsvirtual void init (const double *, int, int, int, int, int, int, int, int, int, int, int, int, double, int) virtual void start () virtual...
sc_ShellRotation
Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.
sc_ShmMemoryGrp
The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp. It uses SYSV IPC to provided shared memory in a system that provide shared memory in...
sc_ShmMessageGrp
The ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared memory. This only provides...
sc_SimpleCo
The SimpleCo abstract class describes a simple internal coordinate of a molecule. The number atoms involved can be 2, 3 or 4 and is determined by the...
sc_SlaterXFunctional
Implements the Slater exchange functional.
sc_SO
Public Member FunctionsSO (int) SO & operator= (const SO &) void set_length (int) void reset_length (int) int equiv (const SO &so)Public Attributesint len int...
sc_SOBasis
A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
sc_SO_block
Public Member FunctionsSO_block (int) void set_length (int) void reset_length (int) int add (SO &s, int i) void print (const char *title)Public Attributesint...
sc_SOTransform
SOTransform maintains a list of AO shells that are be used to compute the SO. The information is stored in objects of type SOTransformShell.
sc_SOTransformFunction
SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell.
sc_SOTransformShell
SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell. The information is stored in objects of type...
sc_SpatialMOPairIter
SpatialMOPairIter gives the ordering of pairs of spatial orbitals. Different spin cases appear.
sc_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. It iterates over...
sc_SpatialMOPairIter_neq
SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces. It iterates over all ij combinations (total of ni_*nj_ pairs).
sc_SphereShape
Inherits sc::Shape.Public Member FunctionsSphereShape (const SCVector3 &, double) SphereShape (const Ref< KeyVal > &) SphereShape (const SphereShape &) void...
sc_SphericalTransform
This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation.
sc_SphericalTransformCCA
Inherits sc::SphericalTransform.Public Member FunctionsSphericalTransformCCA (int l, int subl=-1) SphericalTransformComponent * new_components () This must...
sc_SphericalTransformCints
Inherits sc::SphericalTransform.Public Member FunctionsSphericalTransformCints (int l, int subl=-1) SphericalTransformComponent * new_components () This must...
sc_SphericalTransformComponent
This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation.
sc_SphericalTransformComponentCCA
Inherits sc::SphericalTransformComponent.Public Member Functionsvoid init (int a, int b, int c, double coef, int pureindex) Initialize this object. Additional...
sc_SphericalTransformComponentCints
Inherits sc::SphericalTransformComponent.Public Member Functionsvoid init (int a, int b, int c, double coef, int pureindex) Initialize this object. Additional...
sc_SphericalTransformComponentV3
Inherits sc::SphericalTransformComponent.Public Member Functionsvoid init (int a, int b, int c, double coef, int pureindex) Initialize this object. Additional...
sc_SphericalTransformIter
This iterates through the components of a SphericalTransform.
sc_SphericalTransformV3
Inherits sc::SphericalTransform.Public Member FunctionsSphericalTransformV3 (int l, int subl=-1) SphericalTransformComponent * new_components () This must...
sc_SSAccResult
template<class T> class sc::SSAccResult< T >" This associates a result datum with an accuracy. The datum must be a SavableState and will be saved and restored.
sc_Stack
Public Member Functionsvoid push (const T &a) T pop () T top () const int n () const T operator[] (int i) void print (std::ostream &os=ExEnv::out0())
sc_StateClassData
Public Member FunctionsStateClassData (int v=-1, const ClassDesc *c=0, char *name=0) StateClassData (const StateClassData &d) StateClassData & operator= (const...
sc_StateIn
Restores objects that derive from SavableState.
sc_StateInBin
Read objects written with StateOutBin.
sc_StateInData
Public AttributesRef< SavableState > ptr int size int type int offset
sc_StateInFile
Reads state information from a file.
sc_StateInText
Reads state information written with StateOutText.
sc_StateOut
Serializes objects that derive from SavableState. StateOut keeps track of pointers to data so that two references to the same piece of data do not result in...
sc_StateOutBin
Save state to a binary file.
sc_StateOutData
Public Attributesint num int size int type int offset
sc_StateOutFile
Writes state information to files.
sc_StateOutText
Writes out state information in an almost human readable format. StateOutText is intended for debugging only. The state information can read in again with...
sc_StateRecv
StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp.
sc_StateSend
StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp.
sc_StdDenFunctional
The StdDenFunctional class is used to construct the standard density functionals. The table below lists the functional names and the equivalent functionals in...
sc_SteepestDescentOpt
Inherits sc::Optimize.Public Member FunctionsSteepestDescentOpt (const Ref< KeyVal > &) SteepestDescentOpt (StateIn &) void save_data_state (StateOut &) Save...
sc_StreSimpleCo
The StreSimpleCo class describes an stretch internal coordinate of a molecule. The input is described in the documentation of its parent class SimpleCo...
sc_StringKeyVal
StringKeyVal is a base class for KeyVal implementations that store all values in a string format. These are converted to other data types through KeyValValue.
sc_SumAccumH
Inherits sc::AccumH.Public Member FunctionsSumAccumH (StateIn &) SumAccumH (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes (with...
sc_SumDenFunctional
The SumDenFunctional computes energies and densities using the a sum of energy density functions method.
sc_SumIntCoor
SumIntCoor is used to construct linear combinations of internal coordinates.
sc_SumMolecularEnergy
Inherits sc::MolecularEnergy. Inherited by sc::MP2BasisExtrap.Public Member FunctionsSumMolecularEnergy (const Ref< KeyVal > &) SumMolecularEnergy (StateIn &)...
sc_SymmetryOperation
The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
sc_SymmMolecularCoor
The SymmMolecularCoor class derives from IntMolecularCoor. It provides a unique set of totally symmetric internal coordinates. Giving an MolecularEnergy object...
sc_SymmOneBodyIntIter
Inherits sc::OneBodyIntIter.Public Member FunctionsSymmOneBodyIntIter (const Ref< OneBodyInt > &, const Ref< PetiteList > &) void start (int ist=0, int jst=0...
sc_SymmSCMatrix
The SymmSCMatrix class is the abstract base class for symmetric double valued matrices.
sc_SymmSCMatrix2SCExtrapData
Inherits sc::SCExtrapData.Public Member FunctionsSymmSCMatrix2SCExtrapData (StateIn &) SymmSCMatrix2SCExtrapData (const RefSymmSCMatrix &, const RefSymmSCMatrix...
sc_SymmSCMatrix4SCExtrapData
Inherits sc::SCExtrapData.Public Member FunctionsSymmSCMatrix4SCExtrapData (StateIn &) SymmSCMatrix4SCExtrapData (const RefSymmSCMatrix &, const RefSymmSCMatrix...
sc_SymmSCMatrixdouble
Public Member FunctionsSymmSCMatrixdouble (const SCMatrixdouble &) double operator= (double a) double operator= (const SymmSCMatrixdouble &) operator double ()...
sc_SymmSCMatrixNSCExtrapData
Inherits sc::SCExtrapData.Public Member FunctionsSymmSCMatrixNSCExtrapData (StateIn &) SymmSCMatrixNSCExtrapData (int n, RefSymmSCMatrix *) void save_data_state...
sc_SymmSCMatrixSCExtrapData
Inherits sc::SCExtrapData.Public Member FunctionsSymmSCMatrixSCExtrapData (StateIn &) SymmSCMatrixSCExtrapData (const RefSymmSCMatrix &) void save_data_state...
sc_SymmSCMatrixSCExtrapError
Inherits sc::SCExtrapError.Public Member FunctionsSymmSCMatrixSCExtrapError (StateIn &) SymmSCMatrixSCExtrapError (const RefSymmSCMatrix &) void save_data_state...
sc_SymmTwoBodyIntIter
Inherits sc::TwoBodyIntIter.Public Member FunctionsSymmTwoBodyIntIter (const Ref< TwoBodyInt > &, const Ref< PetiteList > &) void start () void next () double...
sc_SymRep
The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection. The trace of a SymRep can be used as...
sc_SyscallFailed
This is thrown when an system call fails with an errno.
sc_SystemException
This is thrown when a system problem occurs.
sc_Taylor_Fjt_Eval
Inherits RefCount.Public Member FunctionsTaylor_Fjt_Eval (unsigned int mmax, double accuracy) double * compute_Fjt (double T, unsigned int l)
sc_TaylorMolecularEnergy
Inherits sc::MolecularEnergy.Public Member FunctionsTaylorMolecularEnergy (const Ref< KeyVal > &) TaylorMolecularEnergy (StateIn &) void save_data_state...
sc_TBGrad
Inherits sc::Thread. Inherited by sc::LocalTBGrad< T >.Public Member FunctionsTBGrad (T &t, double ex=1.0) void set_scale (double &coulombscale, double...
sc_TCHF
Inherits sc::TCSCF.Public Member FunctionsTCHF (StateIn &) TCHF (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes (with...
sc_TCPClientConnection
Inherits TCPIOSocket.Public Member Functionsvoid close () bool connected () void connect (const char *remote_hostname, u_int16_t remote_port) void connect...
sc_TCPIOSocket
Inherits TCPSocket. Inherited by TCPClientConnection, and TCPServerConnection.Public Member Functionsint read (void *d, int n) int write (const void *d, int n)...
sc_TCPServerConnection
Inherits TCPIOSocket.Public Member Functionsvoid accept (const TCPServerSocket &)Additional Inherited Members
sc_TCPServerSocket
Inherits TCPSocket.Public Member Functionsvoid listen (int queue_length=8)Friendsclass TCPServerConnectionAdditional Inherited Members
sc_TCPSocket
Inherited by TCPIOSocket, and TCPServerSocket.Public Member Functionsvoid create () void bind (u_int16_t port_begin, u_int16_t port_fence) int port () u_int32_t...
sc_TCSCF
Inherits sc::SCF. Inherited by sc::TCHF.Public Member FunctionsTCSCF (StateIn &) TCSCF (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base...
sc_TestEffH
Inherits sc::AccumEffectiveH.Public Member FunctionsTestEffH (SCF *)Protected Member Functionsvoid init ()Additional Inherited Members
sc_Thread
The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads.
sc_ThreadGrp
The ThreadGrp abstract class provides a means to manage separate threads of control.
sc_ThreadLock
The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's. ThreadLock objects should be locked and unlocked with...
sc_ThreadLockHolder
Acquire a lock on creation and release it on destruction. This should be used to lock and unlock ThreadLock objects to provide exception safety.
sc_TimedRegion
Public Member FunctionsTimedRegion (const char *name) const char * name () const TimedRegion * findinsubregion (const char *) void cpu_enter (double) void...
sc_Timer
The Timer class uses RegionTimer to time intervals in an exception safe manner. It will automatically call RegionTimer::enter when its constructor is called and...
sc_ToleranceExceeded
This is thrown when when some tolerance is exceeded.
sc_TorsSimpleCo
The TorsSimpleCo class describes an torsion internal coordinate of a molecule. The input is described in the documentation of its parent class SimpleCo...
sc_Transform
Inherits sc::DescribedClass.Public Member FunctionsTransform (const Ref< KeyVal > &) mat4 & transform () void translate (double, double, double) void translate...
sc_TranslateData
Generic data translation.
sc_TranslateDataByteSwap
Data translation to an external representation with bytes swapped.
sc_TranslateDataIn
Convert data from other formats. The data is taken from a StateIn object.
sc_TranslateDataOut
Convert data to other formats. The generated data is inserted into a StateOut object.
sc_Triangle
Inherits sc::RefCount.Public Typesenum { max_order = 10 }Public Member FunctionsTriangle (const Ref< Edge > &v1, const Ref< Edge > &v2, const Ref< Edge > &v3...
sc_TriangleIntegrator
Inherits sc::DescribedClass. Inherited by sc::GaussTriangleIntegrator.Public Member FunctionsTriangleIntegrator (const Ref< KeyVal > &) TriangleIntegrator (int...
sc_TriangulatedImplicitSurface
Inherits sc::TriangulatedSurface.Public Member FunctionsTriangulatedImplicitSurface (const Ref< KeyVal > &) Ref< Volume > volume_object () const double isovalue...
sc_TriangulatedSurface
Inherits sc::DescribedClass. Inherited by sc::TriangulatedImplicitSurface.Public Member FunctionsTriangulatedSurface (const Ref< KeyVal > &) int verbose ()...
sc_TriangulatedSurfaceIntegrator
Public Member FunctionsTriangulatedSurfaceIntegrator (const Ref< TriangulatedSurface > &) void operator= (const TriangulatedSurfaceIntegrator &)...
sc_TriInterpCoef
Inherits sc::RefCount.Public Member FunctionsTriInterpCoef (const TriInterpCoefKey &key) double & coef (int i, int j, int k) double & rderiv (int i, int j, int...
sc_TriInterpCoefKey
Public Member FunctionsTriInterpCoefKey (int order, double L2, double L3) int order () const double L1 () const double L2 () const double L3 () const int cmp...
sc_TwoBodyDerivInt
This is an abstract base type for classes that compute integrals involving two electrons.
sc_TwoBodyDerivIntCCA
This implements two body derivative integrals through the CCA interface.
sc_TwoBodyDerivIntCints
This implements electron repulsion derivative integrals in the IntV3 library.
sc_TwoBodyDerivIntV3
This implements electron repulsion derivative integrals in the IntV3 library.
sc_TwoBodyGrid
Class TwoBodyGrid describes a set of coordinates of 2 particles.
sc_TwoBodyInt
This is an abstract base type for classes that compute integrals involving two electrons.
sc_TwoBodyIntCCA
This implements two body integrals through the CCA interface.
sc_TwoBodyIntCints
This implements electron repulsion integrals in the IntCints library.
sc_TwoBodyIntIter
Inherited by sc::SymmTwoBodyIntIter.Public Member FunctionsTwoBodyIntIter (const Ref< TwoBodyInt > &) virtual void start () virtual void next () int ready ()...
sc_TwoBodyIntV3
This implements electron repulsion integrals in the IntV3 library.
sc_TwoBodyMOIntsTransform
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
sc_TwoBodyMOIntsTransform_123Inds
Inherits sc::Thread.Public Member FunctionsTwoBodyMOIntsTransform_123Inds (const Ref< TwoBodyMOIntsTransform > &tform, int mythread, int nthread, const Ref<...
sc_TwoBodyMOIntsTransform_12Inds
Inherits sc::Thread.Public Member FunctionsTwoBodyMOIntsTransform_12Inds (const Ref< TwoBodyMOIntsTransform > &tform, int mythread, int nthread, const Ref<...
sc_TwoBodyMOIntsTransform_13Inds
Inherits sc::Thread.Public Member FunctionsTwoBodyMOIntsTransform_13Inds (const Ref< TwoBodyMOIntsTransform > &tform, int mythread, int nthread, const Ref<...
sc_TwoBodyMOIntsTransform_ijxy
TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.
sc_TwoBodyMOIntsTransform_ikjy
TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.
sc_TwoBodyMOIntsTransform_ixjy
TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation.
sc_TwoBodyMOIntsTransform_MOSpaces
Predefined enumerated type for the MO spaces.
sc_TwoBodySOInt
Inherits sc::RefCount.Public Member FunctionsTwoBodySOInt (const Ref< TwoBodyInt > &) Ref< SOBasis > basis () const Ref< SOBasis > basis1 () const Ref< SOBasis...
sc_TwoBodyThreeCenterDerivInt
This is an abstract base type for classes that compute three centers integrals involving two electrons.
sc_TwoBodyThreeCenterInt
This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions.
sc_TwoBodyThreeCenterIntV3
This implements electron repulsion integrals involving three centers in the IntV3 library.
sc_TwoBodyTwoCenterDerivInt
This is an abstract base type for classes that compute two centers integrals involving two electrons.
sc_TwoBodyTwoCenterInt
This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.
sc_TwoBodyTwoCenterIntV3
This implements electron repulsion integrals involving two centers in the IntV3 library.
sc_type_info_key
Public Member Functionstype_info_key (const std::type_info *ti) type_info_key & operator= (const type_info_key &) int operator== (const type_info_key &) const...
sc_UHF
This provides an unrestricted Hartree-Fock implementation.
sc_UKS
This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.
sc_Uncapped5SphereExclusionShape
Inherits sc::Shape.Public Member Functionsconst SCVector3 A () const const SCVector3 B () const const SCVector3 C () const double rA () const double rB () const...
sc_UncappedTorusHoleShape
Inherits sc::Shape. Inherited by sc::NonreentrantUncappedTorusHoleShape, and sc::ReentrantUncappedTorusHoleShape.Public Member Functionsconst SphereShape &...
sc_UnionShape
A UnionShape is volume enclosed by a set of Shape's.
sc_Units
The Units class is used to perform unit converions.
sc_UnrestrictedSCF
A base class for unrestricted self-consistent-field methods.
sc_UsedData
Public Attributesunsigned int flags unsigned int held_:16 int priority_:15 unsigned int fixed_:1
sc_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.
sc_vec2
Public Member Functionsvec2 (const double x, const double y) vec2 (const double d) vec2 (const vec2 &v) vec2 (const vec3 &v) vec2 (const vec3 &v, int dropAxis)...
sc_vec3
Public Member Functionsvec3 (const double x, const double y, const double z) vec3 (const double d) vec3 (const vec3 &v) vec3 (const vec2 &v) vec3 (const vec2...
sc_vec4
Public Member Functionsvec4 (const double x, const double y, const double z, const double w) vec4 (const double d) vec4 (const vec4 &v) vec4 (const vec3 &v)...
sc_vertex
Public AttributesPOINT position POINT normal
sc_Vertex
Inherits sc::RefCount.Public Member FunctionsVertex (const SCVector3 &point, const SCVector3 &normal) Vertex (const SCVector3 &point) const SCVector3 & point ()...
sc_vertices
Public Attributesint count int max VERTEX * ptr
sc_Volume
A Volume is a Function of three variables.
sc_VWN1LCFunctional
The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair).
sc_VWN2LCFunctional
The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair).
sc_VWN3LCFunctional
The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair).
sc_VWN4LCFunctional
The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair).
sc_VWN5LCFunctional
The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair).
sc_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. S. H. Vosko, L...
sc_Wavefunction
A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.
sc_X
Inherits sc::RefCount. Inherited by sc::Y.Static Public Attributesstatic int nxAdditional Inherited Members
sc_XalphaFunctional
Implements the Xalpha exchange functional.
sc_Y
Inherits sc::X.Additional Inherited Members
sc_YYSTYPE
Public Attributeschar * str sc::ip_string_list_t * sl double dbl