Section 3: library functions
sc::BlockedSCMatrix – Synopsis Inherits sc::SCMatrix. Public Member Functions BlockedSCMatrix (const RefSCDimension &, const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this in an implementation independent way. void restore (StateIn &) void assign_val (double) Overridden to implement to assign members. double get_element (int, int) const Return or modify an element. void set_element…
sc::BlockedDiagSCMatrix – Synopsis Inherits sc::DiagSCMatrix. Public Member Functions BlockedDiagSCMatrix (const RefSCDimension &, BlockedSCMatrixKit *) void save (StateOut &) Save and restore this in an implementation independent way. void restore (StateIn &) 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…
sc::BitArrayLTri – Synopsis Public Member Functions BitArrayLTri (int=0, int=0) void set (unsigned int i) void set (unsigned int i, unsigned int j) int is_set (unsigned int i, unsigned int j) const int is_set (unsigned int i) const int operator() (unsigned int i, unsigned int j) const int operator() (unsigned int i) const int operator[] (unsigned…
sc::BiggestContribs – Synopsis Public Member Functions BiggestContribs (int nindex, int maxcontrib) double val (int i) int ncontrib () const int * indices (int i) void insert (double val, const int *) void insert (double val, int i0, int i1) void insert (double val, int i0, int i1, int i2, int i3) void insert (double val,…
sc::BendSimpleCo – The BendSimpleCo class describes an bend internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions BendSimpleCo (const BendSimpleCo &) BendSimpleCo (const char *, int, int, int) This constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved…
sc::BeckeIntegrationWeight – Implements Becke’s integration weight scheme. Synopsis #include <integrator.h> Inherits sc::IntegrationWeight. Public Member Functions BeckeIntegrationWeight (const Ref< KeyVal > &) BeckeIntegrationWeight (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 (const Ref< Molecule > &, double…
sc::Becke88XFunctional – Implements Becke’s 1988 exchange functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions Becke88XFunctional (const Ref< KeyVal > &) Becke88XFunctional (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 PointInputData &,…
sc::BcastStateSend – BcastStateSend does the send part of a broadcast of an object to all nodes. Synopsis #include <mstate.h> Inherits sc::MsgStateSend. Public Member Functions BcastStateSend (const Ref< MessageGrp > &) Create the BcastStateSend. void flush () Flush the data remaining in the buffer. Detailed Description BcastStateSend does the send part of a broadcast of an…
sc::BcastStateRecv – BcastStateRecv does the receive part of a broadcast of an object to all nodes. Synopsis #include <mstate.h> Inherits sc::MsgStateRecv. Public Member Functions BcastStateRecv (const Ref< MessageGrp > &, int source=0) Create the BcastStateRecv. void source (int s) Set the source node. Protected Member Functions void next_buffer () Specializations must implement next_buffer(). Protected Attributes…
sc::BcastStateInBin – BcastStateBin reads a file in written by StateInBin on node 0 and broadcasts it to all nodes so state can be simultaneously restored on all nodes. Synopsis #include <mstate.h> Inherits sc::MsgStateBufRecv. Public Member Functions BcastStateInBin (const Ref< KeyVal > &) Create the BcastStateRecv using the default MessageGrp. BcastStateInBin (const Ref< MessageGrp > &,…
sc::BcastState – This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor. Synopsis #include <mstate.h> Public Member Functions BcastState (const Ref< MessageGrp > &, int source=0) Create a BcastState object. The default source is node 0. void bcast (int &) Broadcast data to all…
sc::BatchElectronDensity – This a more highly optimized than ElectronDensity since everything is precomputed. Synopsis #include <density.h> Inherits sc::Volume. Public Types enum { X = 0, Y = 1, Z = 2 } This gives the elements of gradient arrays. enum { XX = 0, YX = 1, YY = 2, ZX = 3, ZY =…
sc::Backtrack – Synopsis Inherits sc::LineOpt. Public Member Functions Backtrack (const Ref< KeyVal > &) int update () Take a step. Protected Attributes double backtrack_factor_ Member Function Documentation int sc::Backtrack::update () [virtual] Take a step. Returns 1 if the optimization has converged, otherwise 0. Implements sc::Optimize. Author Generated automatically by Doxygen for MPQC from the source…
sc::BLevelShift – Synopsis Inherits sc::LevelShift. Public Member Functions BLevelShift (SCF *) void process (SCMatrixBlockIter &) This is the fallback routine to process blocks and is called by process_spec members that are not overridden. Member Function Documentation void sc::BLevelShift::process (SCMatrixBlockIter &) [virtual] This is the fallback routine to process blocks and is called by process_spec members…
sc::BFGSUpdate – The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme. Synopsis #include <update.h> Inherits sc::DFPUpdate. Public Member Functions BFGSUpdate (StateIn &) BFGSUpdate (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::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…