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sc::DenIntegrator – An abstract base class for integrating the electron density. Synopsis #include <integrator.h> Inherits sc::SavableState. Inherited by sc::RadialAngularIntegrator. Public Member Functions DenIntegrator () Construct a new DenIntegrator. DenIntegrator (const Ref< KeyVal > &) Construct a new DenIntegrator given the KeyVal input. DenIntegrator (StateIn &) Construct a new DenIntegrator given the StateIn data. void save_data_state…
sc::DenFunctional – An abstract base class for density functionals. Synopsis #include <functional.h> Inherits sc::SavableState. Inherited by sc::Becke88XFunctional, sc::G96XFunctional, sc::LSDACFunctional, sc::LYPCFunctional, sc::mPW91XFunctional, sc::NElFunctional, sc::NewP86CFunctional, sc::P86CFunctional, sc::PBECFunctional, sc::PBEXFunctional, sc::PW86XFunctional, sc::PW91CFunctional, sc::PW91XFunctional, sc::SlaterXFunctional, sc::SumDenFunctional, and sc::XalphaFunctional. Public Member Functions DenFunctional (const Ref< KeyVal > &) DenFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)…
sc::Debugger – The Debugger class describes what should be done when a catastrophic error causes unexpected program termination. Synopsis #include <bug.h> Inherits sc::SavableState. Public Member Functions Debugger (const char *exec=0) Debugger (const Ref< KeyVal > &) The KeyVal constructor understands the following keywords:. Debugger (StateIn &) virtual void debug (const char *reason=0) The debug member…
sc::DIIS – The DIIS class provides DIIS extrapolation. Synopsis #include <diis.h> Inherits sc::SelfConsistentExtrapolation. Public Member Functions DIIS (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1) DIIS (StateIn &) DIIS (const Ref< KeyVal > &) The DIIS KeyVal constructor recognizes the following keywords:. void save_data_state (StateOut &) Save the base classes (with save_data_state) and…
sc::DFPUpdate – The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme. Synopsis #include <update.h> Inherits sc::HessianUpdate. Inherited by sc::BFGSUpdate. Public Member Functions DFPUpdate (StateIn &) DFPUpdate (const Ref< KeyVal > &) The KeyVal constructor reads the following keywords:. void save_data_state (StateOut &) Save the base classes (with save_data_state) and…
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…