Section 3: library functions
sc::ShmMessageGrp – The ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared memory. Synopsis #include <messshm.h> Inherits sc::intMessageGrp. Public Member Functions ShmMessageGrp () Reads the number of processors from environmental variable NUMPROC. ShmMessageGrp (const Ref< KeyVal > &) The ShmMessageGrp KeyVal constructor takes a single keyword…
sc::ShmMemoryGrp – The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp. Synopsis #include <memshm.h> Inherits sc::MsgMemoryGrp. Public Member Functions ShmMemoryGrp (const Ref< MessageGrp > &msg) ShmMemoryGrp (const Ref< KeyVal > &) void set_localsize (size_t) Set the size of locally held memory. void * localdata () Returns a pointer to the local data. void * obtain_readwrite…
sc::ShellRotation – Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. Synopsis #include <shellrot.h> Public Member Functions void init (int a, SymmetryOperation &, const Ref< Integral > &) Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operation, and…
sc::ShellQuartetIter – Synopsis Public Member Functions virtual void init (const double *, int, int, int, int, int, int, int, int, int, int, int, int, double, int) virtual void start () virtual void next () int ready () const int i () const int j () const int k () const int l () const int…
sc::ShellPairsCints – ShellPairsCints contains primitive pair data for all shell pairs. Synopsis #include <shellpairs.h> Inherits sc::SavableState. Public Member Functions ShellPairsCints (const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &) ShellPairsCints (const Ref< ShellPairsCints > &) ShellPairsCints (const Ref< KeyVal > &) ShellPairsCints (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)…
sc::ShellPairIter – Synopsis Public Member Functions void init (const double *buffer, int ishell, int jshell, int ioff, int joff, int nfunci, int nfuncj, int redund=0, double scale=1.0) void start () int ready () const void next () int current_i () const int current_j () const int i () const int j () const int nint…
sc::ShellPairCints – ShellPairCints provides all primitive pair data for a given shell pair. Synopsis #include <shellpairs.h> Inherits sc::SavableState. Public Member Functions ShellPairCints (Ref< PrimPairsCints > &) ShellPairCints (StateIn &) 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 init (const…
sc::ShellExtent – Synopsis Inherits sc::RefCount. Public Member Functions void init (const Ref< GaussianBasisSet > &, double resolution=1.0, double tolerance=DBL_EPSILON) const std::vector< ExtentData > & contributing_shells (int x, int y, int z) Returns the shells that are nonzero at coordinates x, y, z. const std::vector< ExtentData > & contributing_shells (double x, double y, double z) void…
sc::Shape – A Shape is a Volume represents an 3D solid. Synopsis #include <shape.h> Inherits sc::Volume. Inherited by sc::ConnollyShape, sc::SphereShape, sc::Uncapped5SphereExclusionShape, sc::UncappedTorusHoleShape, and sc::UnionShape. Public Member Functions Shape (const Ref< KeyVal > &keyval) virtual double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const =0 virtual int is_outside (const SCVector3 &r) const void compute () Recompute at…
sc::SetIntCoor – The SetIntCoor class describes a set of internal coordinates. Synopsis #include <coor.h> Inherits sc::SavableState. Public Member Functions SetIntCoor (StateIn &) SetIntCoor (const Ref< KeyVal > &) The KeyVal constructor. 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…
sc::SelfConsistentExtrapolation – The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,. Synopsis #include <scextrap.h> Inherits sc::SavableState. Inherited by sc::DIIS. Public Member Functions SelfConsistentExtrapolation (StateIn &) SelfConsistentExtrapolation (const Ref< KeyVal > &) The only keyword read is tolerance#, which is usually not needed since the objects using SelfConsistentExtrapolation…
sc::ScaledTorsSimpleCo – The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions ScaledTorsSimpleCo (const ScaledTorsSimpleCo &) ScaledTorsSimpleCo (const char *refr, int, int, int, int) This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of…
sc::SavableStateProxy – Create a proxy for a SavableState object. Synopsis #include <proxy.h> Inherits sc::DescribedClassProxy. Public Member Functions Ref< DescribedClass > object () Return the object referred to by this proxy. SavableStateProxy (const Ref< KeyVal > &) Create the proxy with a Ref to a KeyVal object. Detailed Description Create a proxy for a SavableState object….
sc::SavableState – Base class for objects that can save/restore state. Synopsis #include <state.h> Inherits sc::DescribedClass. Inherited by sc::AccumH [virtual], sc::AngularIntegrator [virtual], sc::AtomInfo, sc::Convergence [virtual], sc::Debugger, sc::DenFunctional [virtual], sc::DenIntegrator [virtual], sc::Function [virtual], sc::GaussianBasisSet, sc::GaussianShell, sc::HessianUpdate [virtual], sc::IntCoor, sc::IntCoorGen, sc::Integral, sc::IntegrationWeight [virtual], sc::MOIndexSpace [virtual], sc::MOIntsTransformFactory [virtual], sc::MolecularCoor, sc::MolecularFrequencies, sc::MolecularHessian [virtual], sc::Molecule, sc::MP2R12Energy [virtual], sc::Optimize [virtual], sc::OverlapOrthog [virtual],…
sc::SSAccResult – This associates a result datum with an accuracy. Synopsis #include <comptmpl.h> Inherits sc::AccResultInfo. Public Member Functions SSAccResult (Compute *c) SSAccResult (const SSAccResult< T > &r, Compute *c) operator T & () T * operator-> () T & result () T & result_noupdate () const T & result_noupdate () const void operator= (const T…
sc::SOTransformShell – SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell. Synopsis #include <sobasis.h> Public Member Functions void add_func (int irrep, double coef, int aofunc, int sofunc) Add another function to the transform. Public Attributes int aoshell The number of the AO shell from which these functions…
sc::SOTransformFunction – SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell. Synopsis #include <sobasis.h> Public Attributes double coef The coefficient of the AO. int aofunc The AO function number. int sofunc The SO function number. int irrep The SO function’s irrep. Detailed Description SOTransformShell describes how an AO…
sc::SOTransform – SOTransform maintains a list of AO shells that are be used to compute the SO. Synopsis #include <sobasis.h> Public Member Functions void set_naoshell (int n) void add_transform (int aoshell, int irrep, double coef, int aofunc, int sofunc) Adds another term to the transform. Public Attributes int naoshell_allocated int naoshell The number of AO…
sc::SOBasis – A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. Synopsis #include <sobasis.h> Inherits sc::RefCount. Public Member Functions SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &) Create an SOBasis object given a GaussianBasisSet and Integral objects. int nshell () const Return the number of…
sc::SCVectorSimpleSubBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCVectorSimpleSubBlockIter (SCVectorSimpleSubBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…