Section 3: library functions
sc::CorrelationTable – The CorrelationTable class provides a correlation table between two point groups. Synopsis #include <corrtab.h> Inherits sc::RefCount. Public Member Functions CorrelationTable (const Ref< PointGroup > &group, const Ref< PointGroup > &subgroup) Create a correlation table for the two groups. Ref< PointGroup > group () const Returns the higher order point group. Ref< PointGroup >…
sc::Convergence – The Convergence class is used by the optimizer to determine when an optimization is converged. Synopsis #include <conv.h> Inherits sc::SavableState. Inherited by sc::MolEnergyConvergence. Public Member Functions Convergence (double tolerance) Convergence (StateIn &) Convergence (const Ref< KeyVal > &) The KeyVal constructor reads the following keywords:. void save_data_state (StateOut &) Save the base classes…
sc::ConnollyShape – DiscreteConnollyShape and ConnollyShape should produce the same result. Synopsis #include <molshape.h> Inherits sc::Shape. Public Member Functions ConnollyShape (const Ref< KeyVal > &) void initialize (const Ref< Molecule > &, double probe_radius) void clear () double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) Static…
sc::Compute – The Compute class provides a means of keeping results up to date. Synopsis #include <compute.h> Inherited by sc::Function. Public Member Functions virtual void obsolete () Marks all results as being out of date. Protected Member Functions virtual void compute ()=0 Recompute at least the results that have compute true and are not already…
sc::ClassDesc – This class is used to contain information about classes. Synopsis #include <class.h> Inherits sc::Identity. Public Member Functions ClassDesc (const std::type_info &, const char *, int=1, const char *p=0, DescribedClass *(*ctor)()=0, DescribedClass *(*keyvalctor)(const Ref< KeyVal > &)=0, DescribedClass *(*stateinctor)(StateIn &)=0) const ParentClasses & parents () const const char * name () const Returns the…
sc::CharacterTable – The CharacterTable class provides a workable character table for all of the non-cubic point groups. Synopsis #include <pointgrp.h> Public Types enum pgroups { C1, CS, CI, CN, CNV, CNH, DN, DND, DNH, SN, T, TH, TD, O, OH, I, IH } Public Member Functions CharacterTable (const char *) This constructor takes the Schoenflies…
sc::CartesianIter – CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization. Synopsis #include <cartiter.h> Inherited by MPQC::CartesianIterCCA, sc::CartesianIterCCA, sc::CartesianIterCints, and sc::CartesianIterV3. Public Member Functions CartesianIter (int l) Initialize an iterator for the given angular momentum. virtual void start ()=0 Start the iteration. virtual void next ()=0 Move to…
sc::CartMolecularCoor – The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. Synopsis #include <coor.h> Inherits sc::MolecularCoor. Public Member Functions CartMolecularCoor (Ref< Molecule > &mol) CartMolecularCoor (StateIn &) CartMolecularCoor (const Ref< KeyVal > &) The KeyVal constructor. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members…
sc::CSGradS2PDM – Synopsis Inherits sc::Thread. Public Member Functions CSGradS2PDM (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< ThreadLock > &lock_a, const Ref< GaussianBasisSet > &basis_a, const Ref< TwoBodyDerivInt > &tbintder_a, const double *PHF_a, const double *P2AO_a, int tol_a, int debug_a, int dynamic_a) void accum_mp2_contrib (double **ginter) void accum_hf_contrib (double **hf_ginter) void run ()…
sc::CSGradErep12Qtr – Synopsis Inherits sc::Thread. Public Member Functions CSGradErep12Qtr (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< MemoryGrp > &mem_a, const Ref< MessageGrp > &msg_a, const Ref< ThreadLock > &lock_a, const Ref< GaussianBasisSet > &basis_a, const Ref< TwoBodyInt > &tbint_a, int nocc_a, double **scf_vector_a, double tol_a, int debug_a, int dynamic_a, double print_percent_a, DistShellPair::SharedData…
sc::CSGrad34Qbtr – Synopsis Inherits sc::Thread. Public Member Functions CSGrad34Qbtr (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< MemoryGrp > &mem_a, const Ref< MessageGrp > &msg_a, const Ref< ThreadLock > &lock_a, const Ref< GaussianBasisSet > &basis_a, const Ref< TwoBodyInt > &tbint_a, const Ref< TwoBodyDerivInt > &tbintder_a, int nocc_a, int nfzc_a, double **scf_vector_a, double tol_a,…
sc::CS2Sphere – Synopsis Public Member Functions CS2Sphere (const SCVector3 &v, double rad) CS2Sphere (double x, double y, double z, double rad) void initialize (SCVector3 &v, double rad) CS2Sphere & operator= (const CS2Sphere &s) double distance (CS2Sphere &asphere) double common_radius (CS2Sphere &asphere) const SCVector3 & center (void) const double x () const double y () const…
sc::CLSCF – The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules. Synopsis #include <clscf.h> Inherits sc::SCF. Inherited by sc::CLHF, and sc::CLKS. Public Member Functions CLSCF (StateIn &) CLSCF (const Ref< KeyVal > &) The KeyVal constructor:. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members…
sc::CLKS – This provides a Kohn-Sham implementation for closed-shell systems. Synopsis #include <clks.h> Inherits sc::CLSCF. Public Member Functions CLKS (StateIn &) CLKS (const Ref< KeyVal > &) This KeyVal constructor reads the following keywords:. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR…
sc::CLHF – CLHF is a Hartree-Fock specialization of CLSCF. Synopsis #include <clhf.h> Inherits sc::CLSCF. Public Member Functions CLHF (StateIn &) CLHF (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. void print (std::ostream &o=ExEnv::out0()) const Print…
sc::CCAEnv – The CCAEnv class handles embedded CCA frameworks. Synopsis #include <ccaenv.h> Static Public Member Functions static void init (std::string &args) Initialize the framework. static int initialized () Return nonzero if CCAEnv has been initialized. static ccaffeine::AbstractFramework * get_framework () Returns pointer to framework. static gov::cca::Services * get_services () Returns pointer to Services object. static…
sc::BuildIntV3 – Synopsis Public Member Functions int 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) DECLARE_BUILD (1, 1, 1, 1) DECLARE_BUILD (0, 2, 0, 0) DECLARE_BUILD (0, 2, 0, 1) DECLARE_BUILD (0, 2, 0, 2) DECLARE_BUILD (0, 2, 1, 1) DECLARE_BUILD…
sc::BlockedSymmSCMatrix – Synopsis Inherits sc::SymmSCMatrix. Public Member Functions BlockedSymmSCMatrix (const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this in an implementation independent way. void restore (StateIn &) double get_element (int, int) const Return or modify an element. void set_element (int, int, double) void accumulate_element (int, int, double) void scale (double) Multiply…
sc::BlockedSCVector – Synopsis Inherits sc::SCVector. Public Member Functions BlockedSCVector (const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this in an implementation independent way. void restore (StateIn &) void assign_val (double) Overridden to implement the assign functions. void assign_v (SCVector *) void assign_p (const double *) double get_element (int) const Return the…
sc::BlockedSCMatrixKit – Synopsis Inherits sc::SCMatrixKit. Public Member Functions BlockedSCMatrixKit (const Ref< SCMatrixKit > &subkit) BlockedSCMatrixKit (const Ref< KeyVal > &) SCMatrix * matrix (const RefSCDimension &, const RefSCDimension &) Given the dimensions, create matrices or vectors. SymmSCMatrix * symmmatrix (const RefSCDimension &) DiagSCMatrix * diagmatrix (const RefSCDimension &) SCVector * vector (const RefSCDimension &) Ref<…