Section 3: library functions
sc::LocalDiagSCMatrix – Synopsis Inherits sc::DiagSCMatrix. Public Member Functions LocalDiagSCMatrix (const RefSCDimension &, LocalSCMatrixKit *) void save_data_state (StateOut &) 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…
sc::LocalCLKSEnergyContribution – Synopsis Public Member Functions LocalCLKSEnergyContribution (double *p, double a) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl, double val)…
sc::LocalCLHFEnergyContribution – Synopsis Public Member Functions void set_bound (double, double) LocalCLHFEnergyContribution (double *p) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl, double val) Public Attributes…
sc::LocalCLHFContribution – Synopsis Public Member Functions LocalCLHFContribution (double *g, double *p) void set_bound (double i, double p) void check (double ival, double pval, int ij, int kl, const char *contrib) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void…
sc::LineOpt – The LineOpt abstract class is used to perform one dimensional optimizations. Synopsis #include <opt.h> Inherits sc::Optimize. Inherited by sc::Backtrack, and sc::MCSearch. Public Member Functions LineOpt (StateIn &) LineOpt (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…
sc::LinOPSimpleCo – The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions LinOPSimpleCo (const LinOPSimpleCo &) LinOPSimpleCo (const char *refr, int, int, int, const SCVector3 &u) This constructor takes a string containing a label, and three integers a, b, and c…
sc::LinIPSimpleCo – The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions LinIPSimpleCo (const LinIPSimpleCo &) LinIPSimpleCo (const char *refr, int, int, int, const SCVector3 &u) This constructor takes a string containing a label, and three integers a, b, and d…
sc::LimitExceeded – This is thrown when a limit is exceeded. Synopsis #include <scexception.h> Inherits sc::SCException. Public Member Functions LimitExceeded (const char *description, const char *file, int line, T lim, T val, const ClassDesc *class_desc=0, const char *exception_type=’LimitExceeded’) throw () LimitExceeded (const LimitExceeded &ref) throw () T tolerance () throw () T value () throw ()…
sc::LevelShift – Synopsis Inherits sc::BlockedSCElementOp. Inherited by sc::ALevelShift, and sc::BLevelShift. Public Member Functions LevelShift (SCF *) int has_side_effects () By default this returns nonzero. void set_shift (double) void process (SCMatrixBlockIter &) This is the fallback routine to process blocks and is called by process_spec members that are not overridden. Protected Attributes SCF * scf_ double…
sc::LebedevLaikovIntegrator – An implementation of a Lebedev angular integrator. Synopsis #include <integrator.h> Inherits sc::AngularIntegrator. Public Member Functions LebedevLaikovIntegrator (const Ref< KeyVal > &) Construct a LebedevLaikovIntegrator using the given KeyVal input. LebedevLaikovIntegrator (StateIn &) LebedevLaikovIntegrator (int) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the…
sc::LYPCFunctional – Implements the Lee, Yang, and Parr functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions LYPCFunctional (const Ref< KeyVal > &) LYPCFunctional (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 need_density_gradient () void point (const…
sc::LSDACFunctional – An abstract base class for local correlation functionals. Synopsis #include <functional.h> Inherits sc::DenFunctional. Inherited by sc::PW92LCFunctional, sc::PZ81LCFunctional, and sc::VWNLCFunctional. Public Member Functions LSDACFunctional (const Ref< KeyVal > &) LSDACFunctional (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…
sc::KeyValValueString – Synopsis Inherits sc::KeyValValue. Public Types enum Storage { Copy, Steal, Use } Public Member Functions KeyValValueString (const char *, KeyValValueString::Storage s=KeyValValueString::Use) KeyValValueString (char *, KeyValValueString::Storage s=KeyValValueString::Use) KeyValValueString (const KeyValValueString &) KeyValValue::KeyValValueError doublevalue (double &) const KeyValValue::KeyValValueError booleanvalue (int &) const KeyValValue::KeyValValueError floatvalue (float &) const KeyValValue::KeyValValueError charvalue (char &) const KeyValValue::KeyValValueError intvalue (int…
sc::KeyValValue – Synopsis Inherits sc::RefCount. Inherited by sc::KeyValValueboolean, sc::KeyValValuechar, sc::KeyValValuedouble, sc::KeyValValuefloat, sc::KeyValValueint, sc::KeyValValuepchar, sc::KeyValValueRefDescribedClass, sc::KeyValValuesize, sc::KeyValValueString, and sc::KeyValValuestring. Public Types enum KeyValValueError { OK, WrongType } Public Member Functions KeyValValue (const KeyValValue &) virtual KeyValValue::KeyValValueError doublevalue (double &) const virtual KeyValValue::KeyValValueError booleanvalue (int &) const virtual KeyValValue::KeyValValueError floatvalue (float &) const virtual KeyValValue::KeyValValueError charvalue (char…
sc::KeyVal – The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program. Synopsis #include <keyval.h> Inherits sc::RefCount. Inherited by sc::AggregateKeyVal, sc::AssignedKeyVal, sc::PrefixKeyVal, and sc::StringKeyVal. Public Types enum { MaxKeywordLength = 256 } enum KeyValError { OK, HasNoValue, WrongType, UnknownKeyword, OperationFailed } Public Member Functions…
sc::IrreducibleRepresentation – The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group. Synopsis #include <pointgrp.h> Public Member Functions IrreducibleRepresentation (const IrreducibleRepresentation &) IrreducibleRepresentation (int, int, const char *, const char *=0) This constructor takes as arguments the order of the point group, the degeneracy of the irrep, and the Mulliken…
sc::IntegrationWeight – An abstract base class for computing grid weights. Synopsis #include <integrator.h> Inherits sc::SavableState. Inherited by sc::BeckeIntegrationWeight. Public Member Functions IntegrationWeight (const Ref< KeyVal > &) IntegrationWeight (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 test…
sc::IntegralV3 – IntegralV3 computes integrals between Gaussian basis functions. Synopsis #include <intv3.h> Inherits sc::Integral. Public Member Functions IntegralV3 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) IntegralV3 (StateIn &) IntegralV3 (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes…
sc::IntegralStorer – Synopsis Inherits sc::DescribedClass. Public Member Functions IntegralStorer (const Ref< KeyVal > &) void init (int nbytes) void done () IntegralLink * find (IntegralKey &) int should_store (int cost, int actualsize) void store (IntegralKey &key, const double *buf, int size, int cost, int actualsize) void print_stats () int table_size () const Author Generated automatically…
sc::IntegralLink – Synopsis Public Member Functions IntegralLink (IntegralKey &key, int cost, int size) int actualsize () const int hash () const int cost () const void print () double * buffer () void * operator new (size_t, int) void operator delete (void *, int) void operator delete (void *) Static Public Member Functions static int…