Section 3: library functions
sc::StateInText – Reads state information written with StateOutText. Synopsis #include <state_text.h> Inherits sc::StateInFile. Public Member Functions StateInText (std::istream &s) StateInText (const char *) StateInText (const Ref< KeyVal > &) int getstring (char *&) This restores strings saved with StateOut::putstring. int get_array_char (char *, int) These restore data saved with StateOut’s put. int get_array_uint (unsigned int…
sc::StateInFile – Reads state information from a file. Synopsis #include <state_file.h> Inherits sc::StateIn. Inherited by sc::StateInBin, and sc::StateInText. Public Member Functions StateInFile () State information will be obtained from cin. StateInFile (std::istream &s) State information will be obtained from fp. StateInFile (const char *name) State information will be obtained from name. virtual int open (const…
sc::StateInBin – Read objects written with StateOutBin. Synopsis #include <state_bin.h> Inherits sc::StateInFile. Public Member Functions StateInBin (const Ref< KeyVal > &) StateInBin (std::istream &) StateInBin (const char *) int open (const char *name) State information will be obtained from name. int use_directory () Returns true of this object uses a directory. int tell () Return…
sc::StateIn – Restores objects that derive from SavableState. Synopsis #include <statein.h> Inherits sc::DescribedClass. Inherited by sc::MsgStateBufRecv, and sc::StateInFile. Public Member Functions virtual void get_header () Read in the header information. virtual int version (const ClassDesc *) Returns the version of the ClassDesc in the persistent object or -1 if info on the ClassDesc doesn’t exist….
sc::StateClassData – Synopsis Public Member Functions StateClassData (int v=-1, const ClassDesc *c=0, char *name=0) StateClassData (const StateClassData &d) StateClassData & operator= (const StateClassData &d) Public Attributes int version char * name const ClassDesc * classdesc int ninstance Author Generated automatically by Doxygen for MPQC from the source code.
sc::SphericalTransformV3 – Synopsis Inherits sc::SphericalTransform. Public Member Functions SphericalTransformV3 (int l, int subl=-1) SphericalTransformComponent * new_components () This must create SphericalTransformComponent’s of the appropriate specialization. Member Function Documentation SphericalTransformComponent* sc::SphericalTransformV3::new_components () [inline, virtual] This must create SphericalTransformComponent’s of the appropriate specialization. Implements sc::SphericalTransform. Author Generated automatically by Doxygen for MPQC from the source code.
sc::SphericalTransformIter – This iterates through the components of a SphericalTransform. Synopsis #include <transform.h> Public Member Functions SphericalTransformIter (const SphericalTransform *) void begin () void start () void next () int ready () operator int () int l () int cartindex () int pureindex () int bfn () double coef () int a () int b…
sc::SphericalTransformComponentV3 – Synopsis Inherits sc::SphericalTransformComponent. Public Member Functions void init (int a, int b, int c, double coef, int pureindex) Initialize this object. Member Function Documentation void sc::SphericalTransformComponentV3::init (int a, int b, int c, double coef, int pureindex) [inline, virtual] Initialize this object. This must be provided in all specializations of this class to establish…
sc::SphericalTransformComponentCints – Synopsis Inherits sc::SphericalTransformComponent. Public Member Functions void init (int a, int b, int c, double coef, int pureindex) Initialize this object. Member Function Documentation void sc::SphericalTransformComponentCints::init (int a, int b, int c, double coef, int pureindex) [inline, virtual] Initialize this object. This must be provided in all specializations of this class to establish…
sc::SphericalTransformComponentCCA – Synopsis Inherits sc::SphericalTransformComponent. Public Member Functions void init (int a, int b, int c, double coef, int pureindex) Initialize this object. Member Function Documentation void sc::SphericalTransformComponentCCA::init (int a, int b, int c, double coef, int pureindex) [inline, virtual] Initialize this object. This must be provided in all specializations of this class to establish…
sc::SphericalTransformComponent – This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation. Synopsis #include <transform.h> Inherited by sc::SphericalTransformComponentCCA, sc::SphericalTransformComponentCints, and sc::SphericalTransformComponentV3. Public Member Functions int a () const Returns the exponent of x. int b () const Returns the exponent of y. int c…
sc::SphericalTransformCints – Synopsis Inherits sc::SphericalTransform. Public Member Functions SphericalTransformCints (int l, int subl=-1) SphericalTransformComponent * new_components () This must create SphericalTransformComponent’s of the appropriate specialization. Member Function Documentation SphericalTransformComponent* sc::SphericalTransformCints::new_components () [inline, virtual] This must create SphericalTransformComponent’s of the appropriate specialization. Implements sc::SphericalTransform. Author Generated automatically by Doxygen for MPQC from the source code.
sc::SphericalTransformCCA – Synopsis Inherits sc::SphericalTransform. Public Member Functions SphericalTransformCCA (int l, int subl=-1) SphericalTransformComponent * new_components () This must create SphericalTransformComponent’s of the appropriate specialization. Member Function Documentation SphericalTransformComponent* sc::SphericalTransformCCA::new_components () [inline, virtual] This must create SphericalTransformComponent’s of the appropriate specialization. Implements sc::SphericalTransform. Author Generated automatically by Doxygen for MPQC from the source code.
sc::SphericalTransform – This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation. Synopsis #include <transform.h> Inherited by sc::ISphericalTransform, sc::SphericalTransformCCA, sc::SphericalTransformCints, and sc::SphericalTransformV3. Public Member Functions void add (int a, int b, int c, double coef, int pureindex) Adds another SphericalTransformComponent. int cartindex (int i) const Returns the…
sc::SphereShape – Synopsis Inherits sc::Shape. Public Member Functions SphereShape (const SCVector3 &, double) SphereShape (const Ref< KeyVal > &) SphereShape (const SphereShape &) void boundingbox (double minvalue, double maxvalue, SCVector3 &p1, SCVector3 &p2) double radius () const const SCVector3 & origin () const double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const void print (std::ostream &o=ExEnv::out0())…
sc::SpatialMOPairIter_neq – SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces. Synopsis #include <pairiter.h> Inherits sc::SpatialMOPairIter. Public Member Functions SpatialMOPairIter_neq (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2) Initialize an iterator for the given MO spaces. void start (const int ij_offset=0) Initialize the iterator assuming that iteration will start with…
sc::SpatialMOPairIter_eq – SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space. Synopsis #include <pairiter.h> Inherits sc::SpatialMOPairIter. Public Member Functions SpatialMOPairIter_eq (const Ref< MOIndexSpace > &space1) Initialize an iterator for the given MO spaces. void start (const int ij_offset=0) Initialize the iterator assuming that…
sc::SpatialMOPairIter – SpatialMOPairIter gives the ordering of pairs of spatial orbitals. Synopsis #include <pairiter.h> Inherits sc::MOPairIter. Inherited by sc::SpatialMOPairIter_eq, and sc::SpatialMOPairIter_neq. Public Member Functions SpatialMOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j) Initialize a spatial pair iterator for the given MO spaces. virtual int nij_aa () const =0 Returns the number of…
sc::SlaterXFunctional – Implements the Slater exchange functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions SlaterXFunctional (const Ref< KeyVal > &) SlaterXFunctional (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 point (const PointInputData &, PointOutputData &) Detailed…
sc::SimpleCo – The SimpleCo abstract class describes a simple internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::IntCoor. Inherited by sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo, sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, and sc::TorsSimpleCo. Public Member Functions SimpleCo (int, const char *=0) This constructor takes an integer argument which is the number of atoms needed to describe the coordinate. SimpleCo…