sc::BEMSolventH – Synopsis Inherits sc::AccumH. Public Member Functions BEMSolventH (StateIn &) BEMSolventH (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::BEMSolvent – Synopsis Inherits sc::DescribedClass. Public Member Functions BEMSolvent (const Ref< KeyVal > &) void init () void done (int clear_surface=1) int ncharge () Ref< Molecule > solvent () double solvent_density () double ** alloc_charge_positions () void free_charge_positions (double **a) double ** alloc_normals () void free_normals (double **a) double * alloc_efield_dot_normals () void free_efield_dot_normals (double…
sc::AtomProximityColorizer – Synopsis Inherits sc::MoleculeColorizer. Public Member Functions AtomProximityColorizer (const Ref< Molecule > &, const Ref< AtomInfo > &) AtomProximityColorizer (const Ref< KeyVal > &) void colorize (const Ref< RenderedPolygons > &) Protected Attributes Ref< AtomInfo > atominfo_ Author Generated automatically by Doxygen for MPQC from the source code.
sc::AtomInfo – The AtomInfo class provides information about atoms. Synopsis #include <atominfo.h> Inherits sc::SavableState. Classes struct atom Public Member Functions AtomInfo (const Ref< KeyVal > &) The AtomInfo KeyVal constructor is used to generate a AtomInfo object from the input. AtomInfo (StateIn &) void save_data_state (StateOut &s) Save the base classes (with save_data_state) and the…
sc::AssignedKeyVal – This class allows keyval associations to be set up by the program, rather than determined by an external file. Synopsis #include <keyval.h> Inherits sc::KeyVal. Public Member Functions void clear () Erase all of the stored assignments. Assignments. Each of this routines assigns key to val. void assign (const char *key, const Ref< KeyValValue…
sc::AnimatedObject – Synopsis Inherits sc::DescribedClass. Inherited by sc::MolFreqAnimate. Public Member Functions AnimatedObject (const Ref< KeyVal > &) const char * name () const void set_name (const char *name) virtual int nobject ()=0 virtual Ref< RenderedObject > object (int iobject)=0 Protected Attributes char * name_ Author Generated automatically by Doxygen for MPQC from the source code.
sc::AngularIntegrator – An abstract base class for angular integrators. Synopsis #include <integrator.h> Inherits sc::SavableState. Inherited by sc::GaussLegendreAngularIntegrator, and sc::LebedevLaikovIntegrator. Public Member Functions AngularIntegrator (const Ref< KeyVal > &) AngularIntegrator (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. virtual…
sc::AlgorithmException – This exception is thrown whenever a problem with an algorithm is encountered. Synopsis #include <scexception.h> Inherits sc::SCException. Inherited by sc::MaxIterExceeded, and sc::ToleranceExceeded. Public Member Functions AlgorithmException (const char *description=0, const char *file=0, int line=0, const ClassDesc *class_desc=0, const char *exception_type=’AlgorithmException’) throw () AlgorithmException (const AlgorithmException &) throw () Detailed Description This exception is…
sc::AggregateKeyVal – This takes several KeyVal objects and makes them look like one KeyVal object. Synopsis #include <keyval.h> Inherits sc::KeyVal. Public Member Functions void errortrace (std::ostream &fp=ExEnv::err0()) Write a message to fp describing the error. void dump (std::ostream &fp=ExEnv::err0()) Write a message to fp describing the error. Constructors. These contructors create an AggregateKeyVal that is…
sc::ActiveMsgMemoryGrp – The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class. Synopsis #include <memamsg.h> Inherits sc::MsgMemoryGrp. Inherited by sc::MTMPIMemoryGrp. Public Member Functions ActiveMsgMemoryGrp (const Ref< MessageGrp > &msg) ActiveMsgMemoryGrp (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…
sc::AccumHNull – Synopsis Inherits sc::AccumH. Public Member Functions AccumHNull (StateIn &) AccumHNull (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 accum (const RefSymmSCMatrix &h) Member Function Documentation void sc::AccumHNull::save_data_state (StateOut &) [virtual] Save the…
sc::AccumH – Synopsis Inherits sc::SavableState. Inherited by sc::AccumHNull, sc::BEMSolventH, and sc::SumAccumH. Public Member Functions AccumH (StateIn &) AccumH (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. virtual void init (const Ref< Wavefunction > &) virtual…
sc::AccumEffectiveH – Synopsis Inherits sc::BlockedSCElementOp2. Inherited by sc::GSGeneralEffH, sc::GSHighSpinEffH, sc::PsiEffH, and sc::TestEffH. Public Member Functions AccumEffectiveH (SCF *) virtual void process (SCMatrixBlockIter &, SCMatrixBlockIter &) Protected Member Functions virtual void init ()=0 int index (int hindex, int shelli, int shellj) int shell (double) double & coef (int i, int j, int k) Protected Attributes SCF…
sc::AccResultInfo – This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored. Synopsis #include <compute.h> Inherits sc::ResultInfo. Inherited by sc::AccResult< RefDiagSCMatrix >, sc::AccResult< RefSCMatrix >, sc::AccResult< RefSCVector >, sc::AccResult< RefSymmSCMatrix >, sc::NCAccResult< double >, sc::AccResult< T >, sc::NCAccResult< T >, and sc::SSAccResult< T >….
sc::AccResult – This associates a result datum with an accuracy. Synopsis #include <comptmpl.h> Inherits sc::AccResultInfo. Public Member Functions AccResult (Compute *c) AccResult (const AccResult< T > &r, Compute *c) operator T & () T * operator-> () T & result () T & result_noupdate () const T & result_noupdate () const void operator= (const T…
sc::AVLSet::iterator – Synopsis Public Member Functions iterator (const EAVLMMap< K, AVLMapNode< K, int > > *m, const AVLMapNode< K, int > *n) iterator (const eavl_typename AVLSet< K >::iterator &i) void operator++ () void operator++ (int) int operator== (const eavl_typename AVLSet< K >::iterator &i) const int operator!= (const eavl_typename AVLSet< K >::iterator &i) const void operator=…
sc::AVLSet – Synopsis Classes class iterator Public Member Functions void clear () void insert (const K &key) void remove (const K &key) int contains (const K &key) const iterator find (const K &k) const int height () void check () int length () const iterator begin () const iterator end () const void operator-= (const…
sc::AVLMap::iterator – Synopsis Public Member Functions iterator (const EAVLMMap< K, AVLMapNode< K, T > > *m, AVLMapNode< K, T > *n) iterator (const eavl_typename AVLMap< K, T >::iterator &i) void operator++ () void operator++ (int) int operator== (const eavl_typename AVLMap< K, T >::iterator &i) const int operator!= (const eavl_typename AVLMap< K, T >::iterator &i) const…
sc::AVLMapNode – Synopsis Public Member Functions AVLMapNode (const K &k, const T &d) Public Attributes T data EAVLMMapNode< K, AVLMapNode< K, T > > node template<class K, class T> class sc::AVLMapNode< K, T > Author Generated automatically by Doxygen for MPQC from the source code.
sc::AVLMap – Synopsis Classes class iterator Public Member Functions void clear () void insert (const K &key, const T &data) void remove (const K &key) int contains (const K &k) const iterator find (const K &) const T & operator[] (const K &k) int height () void check () int length () const iterator begin…