Section 3: library functions
sc::DistSymmSCMatrix – Synopsis Inherits sc::SymmSCMatrix. Public Member Functions DistSymmSCMatrix (const RefSCDimension &, DistSCMatrixKit *) double get_element (int, int) const Return or modify an element. void set_element (int, int, double) void accumulate_element (int, int, double) SCMatrix * get_subblock (int, int, int, int) Return a subblock of this. SymmSCMatrix * get_subblock (int, int) void assign_subblock (SCMatrix *,…
sc::DistShellPair::SharedData – This is used to store data that must be shared between all cooperating shell pairs. Synopsis #include <distshpair.h> Public Member Functions SharedData () Construct and initialize. void init () If this will be used to iterate through the shells again, then init must be called. Public Attributes volatile long int shellpair_ Detailed Description…
sc::DistShellPair – Distributes shell pairs either statically or dynamically. Synopsis #include <distshpair.h> Classes class SharedData This is used to store data that must be shared between all cooperating shell pairs. Public Member Functions DistShellPair (const Ref< MessageGrp > &, int nthread, int mythread, const Ref< ThreadLock > &lock, const Ref< GaussianBasisSet > &bs1, const Ref<…
sc::DistSCVector – Synopsis Inherits sc::SCVector. Public Member Functions DistSCVector (const RefSCDimension &, DistSCMatrixKit *) void assign_p (const double *) void assign_v (SCVector *a) void convert (double *v) const Assign v[i] to element i for all i. void convert (SCVector *) void set_element (int, double) Set element i to val. void accumulate_element (int, double) Add val…
sc::DistSCMatrixListSubblockIter – Synopsis Inherits sc::SCMatrixListSubblockIter. Public Member Functions DistSCMatrixListSubblockIter (Access, const Ref< SCMatrixBlockList > &locallist, const Ref< MessageGrp > &grp) void begin () Start at the beginning. void next () Proceed to the next block. Protected Member Functions void maybe_advance_list () void advance_list () Protected Attributes Ref< MessageGrp > grp_ StateSend out_ StateRecv in_ int…
sc::DistSCMatrixKit – The DistSCMatrixKit produces matrices that work in a many processor environment. Synopsis #include <dist.h> Inherits sc::SCMatrixKit. Public Member Functions DistSCMatrixKit (const Ref< MessageGrp > &grp=0) DistSCMatrixKit (const Ref< KeyVal > &) SCMatrix * matrix (const RefSCDimension &, const RefSCDimension &) Given the dimensions, create matrices or vectors. SymmSCMatrix * symmmatrix (const RefSCDimension &)…
sc::DistSCMatrix – Synopsis Inherits sc::SCMatrix. Public Member Functions DistSCMatrix (const RefSCDimension &, const RefSCDimension &, DistSCMatrixKit *) double get_element (int, int) const Return or modify an element. void set_element (int, int, double) void accumulate_element (int, int, double) SCMatrix * get_subblock (int, int, int, int) Return a subblock of this. void assign_subblock (SCMatrix *, int, int,…
sc::DistDiagSCMatrix – Synopsis Inherits sc::DiagSCMatrix. Public Member Functions DistDiagSCMatrix (const RefSCDimension &, DistSCMatrixKit *) double get_element (int) const Return or modify an element. void set_element (int, double) void accumulate_element (int, double) void accumulate (const DiagSCMatrix *) double invert_this () Invert this. double determ_this () Return the determinant of this. this is overwritten. double trace ()…
sc::DiscreteConnollyShape – DiscreteConnollyShape and ConnollyShape should produce the same result. Synopsis #include <molshape.h> Inherits sc::UnionShape. Public Member Functions DiscreteConnollyShape (const Ref< KeyVal > &) void initialize (const Ref< Molecule > &, double probe_radius) Detailed Description DiscreteConnollyShape and ConnollyShape should produce the same result. The discrete version is a shape union of discrete subshapes and is…
sc::DipoleIntV3 – Synopsis Inherits sc::OneBodyInt. Public Member Functions DipoleIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< DipoleData > &) void compute_shell (int, int) Computes the integrals between basis functions in the given shell pair. Protected Attributes Ref< Int1eV3 > int1ev3_ Ref< DipoleData > data_ Member Function Documentation void…
sc::DiagSCMatrix – The SymmSCMatrix class is the abstract base class for diagonal double valued matrices. Synopsis #include <abstract.h> Inherits sc::DescribedClass. Inherited by sc::BlockedDiagSCMatrix, sc::DistDiagSCMatrix, sc::LocalDiagSCMatrix, and sc::ReplDiagSCMatrix. Public Member Functions DiagSCMatrix (const RefSCDimension &, SCMatrixKit *) Ref< SCMatrixKit > kit () const Return the SCMatrixKit used to create this object. virtual void save (StateOut &)…
sc::DiagMolecularHessian – DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix. Synopsis #include <hess.h> Inherits sc::MolecularHessian. Public Member Functions DiagMolecularHessian (const Ref< KeyVal > &) The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. DiagMolecularHessian (StateIn &) void save_data_state (StateOut &) Save the base…
sc::DescribedClass – Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass. Synopsis #include <class.h> Inherits sc::RefCount. Inherited by sc::AnimatedObject, sc::Appearance, sc::BEMSolvent, sc::DescribedClassProxy, sc::DiagSCMatrix, sc::FileGrp, sc::GlobalMsgIter, sc::IntegralStorer, sc::MachineTopology, sc::Material, sc::MemoryGrp, sc::MessageGrp, sc::MoleculeColorizer, sc::PsiExEnv, sc::RegionTimer, sc::Render, sc::RenderedObject, sc::SavableState, sc::SCMatrix, sc::SCMatrixKit, sc::SCVector, sc::StateIn, sc::StateOut, sc::SymmSCMatrix, sc::ThreadGrp, sc::Transform, sc::TriangleIntegrator, and…
sc::DerivCenters – DerivCenters keeps track the centers that derivatives are taken with respect to. Synopsis #include <dercent.h> Public Member Functions DerivCenters () Construct a new, empty DerivCenters object. Routines to Modify DerivCenters void clear () Clear the list of centers. void add_center (int center, const Ref< GaussianBasisSet > &bs, int shell) Add a center…
sc::DensityColorizer – Synopsis Inherits sc::MoleculeColorizer. Public Member Functions DensityColorizer (const Ref< KeyVal > &) void colorize (const Ref< RenderedPolygons > &) Protected Attributes Ref< Wavefunction > wfn_ double scale_ double reference_ int have_scale_ int have_reference_ Author Generated automatically by Doxygen for MPQC from the source code.
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…