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….
sc::StateRecv – StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp. Synopsis #include <mstate.h> Inherits sc::MsgStateRecv. Public Member Functions StateRecv (const Ref< MessageGrp > &) Create a StateRecv given a MessageGrp. void source (int) Specify the source node. Protected Member Functions void next_buffer ()…
sc::StateOutText – Writes out state information in an almost human readable format. Synopsis #include <state_text.h> Inherits sc::StateOutFile. Public Member Functions StateOutText (std::ostream &s) StateOutText (const char *) int putstring (const char *) This is like put except the length of the char array is determined by interpreting the character array as a character string. int…
sc::StateOutFile – Writes state information to files. Synopsis #include <state_file.h> Inherits sc::StateOut. Inherited by sc::StateOutBin, and sc::StateOutText. Public Member Functions StateOutFile () State information will be written to ExEnv::outn(). StateOutFile (std::ostream &s) State information will be written to s. StateOutFile (const char *name) State information will be written to name. virtual int open (const char…
sc::StateOutBin – Save state to a binary file. Synopsis #include <state_bin.h> Inherits sc::StateOutFile. Public Member Functions StateOutBin (std::ostream &) StateOutBin (const char *) int open (const char *name) State information will be written to name. void close () Close the output stream. int use_directory () Returns true if this object uses a directory. int tell…
sc::StateOut – Serializes objects that derive from SavableState. Synopsis #include <stateout.h> Inherits sc::DescribedClass. Inherited by sc::MsgStateSend, and sc::StateOutFile. Public Member Functions virtual void put_header () Write out header information. virtual int putstring (const char *) This is like put except the length of the char array is determined by interpreting the character array as a…
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.