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sc::SymmetryOperation – The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection. Synopsis #include <pointgrp.h> Public Member Functions SymmetryOperation (const SymmetryOperation &) double trace () const returns the trace of the transformation matrix double * operator[] (int i) returns the i’th row of the transformation…
sc::SymmTwoBodyIntIter – Synopsis Inherits sc::TwoBodyIntIter. Public Member Functions SymmTwoBodyIntIter (const Ref< TwoBodyInt > &, const Ref< PetiteList > &) void start () void next () double scale () const Protected Attributes Ref< PetiteList > pl Author Generated automatically by Doxygen for MPQC from the source code.
sc::SymmSCMatrixSCExtrapError – Synopsis Inherits sc::SCExtrapError. Public Member Functions SymmSCMatrixSCExtrapError (StateIn &) SymmSCMatrixSCExtrapError (const RefSymmSCMatrix &) 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. double error () Returns some measure of the total error. double scalar_product (const Ref< SCExtrapError > &)…
sc::SymmSCMatrixSCExtrapData – Synopsis Inherits sc::SCExtrapData. Public Member Functions SymmSCMatrixSCExtrapData (StateIn &) SymmSCMatrixSCExtrapData (const RefSymmSCMatrix &) 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. SCExtrapData * copy () Return a copy of this. void zero () Set this to zero. void…
sc::SymmSCMatrix4SCExtrapData – Synopsis Inherits sc::SCExtrapData. Public Member Functions SymmSCMatrix4SCExtrapData (StateIn &) SymmSCMatrix4SCExtrapData (const RefSymmSCMatrix &, const RefSymmSCMatrix &, const RefSymmSCMatrix &, const RefSymmSCMatrix &) 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. SCExtrapData * copy () Return a copy of…
sc::SymmSCMatrix2SCExtrapData – Synopsis Inherits sc::SCExtrapData. Public Member Functions SymmSCMatrix2SCExtrapData (StateIn &) SymmSCMatrix2SCExtrapData (const RefSymmSCMatrix &, const RefSymmSCMatrix &) 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. SCExtrapData * copy () Return a copy of this. void zero () Set this…
sc::SymmSCMatrix – The SymmSCMatrix class is the abstract base class for symmetric double valued matrices. Synopsis #include <abstract.h> Inherits sc::DescribedClass. Inherited by sc::BlockedSymmSCMatrix, sc::DistSymmSCMatrix, sc::LocalSymmSCMatrix, and sc::ReplSymmSCMatrix. Public Member Functions SymmSCMatrix (const RefSCDimension &, SCMatrixKit *) Ref< SCMatrixKit > kit () const Return the SCMatrixKit object that created this object. virtual void save (StateOut &)…
sc::SymmOneBodyIntIter – Synopsis Inherits sc::OneBodyIntIter. Public Member Functions SymmOneBodyIntIter (const Ref< OneBodyInt > &, const Ref< PetiteList > &) void start (int ist=0, int jst=0, int ien=0, int jen=0) void next () double scale () const bool cloneable () Ref< OneBodyIntIter > clone () Protected Attributes Ref< PetiteList > pl Author Generated automatically by Doxygen…
sc::SymmMolecularCoor – The SymmMolecularCoor class derives from IntMolecularCoor. Synopsis #include <coor.h> Inherits sc::IntMolecularCoor. Public Member Functions SymmMolecularCoor (Ref< Molecule > &mol) SymmMolecularCoor (StateIn &) SymmMolecularCoor (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…
sc::SymRep – The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection. Synopsis #include <pointgrp.h> Public Member Functions SymRep (int=0) SymRep (const SymmetryOperation &) operator SymmetryOperation () const Cast to a SymmetryOperation. double trace () const returns the trace of the transformation matrix void set_dim (int…
sc::SumMolecularEnergy – Synopsis Inherits sc::MolecularEnergy. Inherited by sc::MP2BasisExtrap. Public Member Functions SumMolecularEnergy (const Ref< KeyVal > &) SumMolecularEnergy (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. int value_implemented () const Information about the availability of values, gradients, and…
sc::SumIntCoor – SumIntCoor is used to construct linear combinations of internal coordinates. Synopsis #include <coor.h> Inherits sc::IntCoor. Public Member Functions SumIntCoor (StateIn &) SumIntCoor (const char *) This constructor takes a string containing a label for this coordinate. SumIntCoor (const Ref< KeyVal > &) The KeyVal constructor. void save_data_state (StateOut &) Save the base classes…
sc::SumDenFunctional – The SumDenFunctional computes energies and densities using the a sum of energy density functions method. Synopsis #include <functional.h> Inherits sc::DenFunctional. Inherited by sc::StdDenFunctional. Public Member Functions SumDenFunctional (const Ref< KeyVal > &) This KeyVal constructor reads the following keywords:. SumDenFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and…
sc::SumAccumH – Synopsis Inherits sc::AccumH. Public Member Functions SumAccumH (StateIn &) SumAccumH (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 init (const Ref< Wavefunction > &) void accum (const RefSymmSCMatrix &h) void done ()…
sc::StringKeyVal – StringKeyVal is a base class for KeyVal implementations that store all values in a string format. Synopsis #include <keyval.h> Inherits sc::KeyVal. Inherited by sc::ParsedKeyVal. Public Member Functions virtual const char * stringrep (const char *key)=0 Returns the string representation of the value assigned to key. virtual const char * classname (const char *)…
sc::StreSimpleCo – The StreSimpleCo class describes an stretch internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions StreSimpleCo (const StreSimpleCo &) StreSimpleCo (const char *, int, int) This constructor takes a string containing a label, and two integers which are the indices of the atoms we’re measuring the distance between. StreSimpleCo…
sc::SteepestDescentOpt – Synopsis Inherits sc::Optimize. Public Member Functions SteepestDescentOpt (const Ref< KeyVal > &) SteepestDescentOpt (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 () Initialize the optimizer. int update () Take a step. Protected Attributes double…
sc::StdDenFunctional – The StdDenFunctional class is used to construct the standard density functionals. Synopsis #include <functional.h> Inherits sc::SumDenFunctional. Public Member Functions StdDenFunctional (const Ref< KeyVal > &) The name keyword is read from the input and is used to initialize the functional. StdDenFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)…
sc::StdDenFunctional – The StdDenFunctional class is used to construct the standard density functionals. Synopsis #include <functional.h> Inherits sc::SumDenFunctional. Public Member Functions StdDenFunctional (const Ref< KeyVal > &) The name keyword is read from the input and is used to initialize the functional. StdDenFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)…
sc::StateSend – StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp. Synopsis #include <mstate.h> Inherits sc::MsgStateSend. Public Member Functions StateSend (const Ref< MessageGrp > &) Create a StateSend given a MessageGrp. void target (int) Specify the target node. void flush () Flush the buffer….