Linux Manuals

sc::OneBody3IntOp – Synopsis Inherits sc::SCElementOp3. Public Member Functions OneBody3IntOp (const Ref< OneBodyInt > &b) OneBody3IntOp (const Ref< OneBodyIntIter > &) void process (SCMatrixBlockIter &, SCMatrixBlockIter &, SCMatrixBlockIter &) void process_spec_rect (SCMatrixRectBlock *, SCMatrixRectBlock *, SCMatrixRectBlock *) void process_spec_ltri (SCMatrixLTriBlock *, SCMatrixLTriBlock *, SCMatrixLTriBlock *) int has_side_effects () int has_side_effects_in_arg1 () int has_side_effects_in_arg2 () Author Generated…

sc::OSSSCF – Synopsis Inherits sc::SCF. Inherited by sc::OSSHF. Public Member Functions OSSSCF (StateIn &) OSSSCF (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 print (std::ostream &o=ExEnv::out0()) const Print information about the object. double occupation…

sc::OSSHF – Synopsis Inherits sc::OSSSCF. Public Member Functions OSSHF (StateIn &) OSSHF (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 print (std::ostream &o=ExEnv::out0()) const Print information about the object. void two_body_energy (double &ec, double…

sc::OOGLRender – Synopsis Inherits sc::FileRender. Public Member Functions OOGLRender (const char *filename) OOGLRender (std::ostream &o=ExEnv::out0()) OOGLRender (const Ref< KeyVal > &) void render (const Ref< RenderedObject > &) void animate (const Ref< AnimatedObject > &) const char * file_extension () void set (const Ref< RenderedObjectSet > &) void sphere (const Ref< RenderedSphere > &) void…

sc::MsgMemoryGrp – A MsgMemoryGrp that initializes its data using a messagegrp. Synopsis #include <memmsg.h> Inherits sc::MemoryGrp. Inherited by sc::ActiveMsgMemoryGrp, sc::RDMAMemoryGrp, and sc::ShmMemoryGrp. Public Member Functions MsgMemoryGrp (const Ref< MessageGrp > &msg) MsgMemoryGrp (const Ref< KeyVal > &keyval) void set_localsize (size_t localsize) Set the size of locally held memory. void sync () Synchronizes all the nodes….

sc::MoleculeColorizer – Synopsis Inherits sc::DescribedClass. Inherited by sc::AtomProximityColorizer, sc::DensityColorizer, and sc::GradDensityColorizer. Public Member Functions MoleculeColorizer (const Ref< Molecule > &) MoleculeColorizer (const Ref< KeyVal > &) virtual void colorize (const Ref< RenderedPolygons > &)=0 Protected Attributes Ref< Molecule > mol_ Author Generated automatically by Doxygen for MPQC from the source code.

sc::Molecule – The Molecule class contains information about molecules. Synopsis #include <molecule.h> Inherits sc::SavableState. Public Member Functions Molecule (const Molecule &) Molecule (StateIn &) Molecule (const Ref< KeyVal > &input) The Molecule KeyVal constructor is used to generate a Molecule object from the input. Molecule & operator= (const Molecule &) void add_atom (int Z, double…

sc::MolecularHessian – MolecularHessian is an abstract class that computes a molecule’s second derivatives of the energy with respect to changes in the nuclear coordinates. Synopsis #include <hess.h> Inherits sc::SavableState. Inherited by sc::DiagMolecularHessian, sc::FinDispMolecularHessian, sc::GuessMolecularHessian, and sc::ReadMolecularHessian. Public Member Functions MolecularHessian (const Ref< KeyVal > &) The MolecularHessian KeyVal constructor is used to generate a MolecularHessian…

sc::MolecularFrequencies – The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information. Synopsis #include <molfreq.h> Inherits sc::SavableState. Public Member Functions MolecularFrequencies (const Ref< KeyVal > &) The KeyVal constructor. MolecularFrequencies (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn…

sc::MolecularFormula – The MolecularFormula class is used to calculate the molecular formula of a Molecule. Synopsis #include <formula.h> Public Member Functions MolecularFormula (const Ref< Molecule > &m) Constructors. The argument must be nonnull. MolecularFormula (const Molecule *m) const char * formula () const Returns a null terminated string containing the molecular formula. int natomtypes ()…

sc::MolecularEnergy – The MolecularEnergy abstract class inherits from the Function class. Synopsis #include <energy.h> Inherits sc::Function. Inherited by sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, and sc::Wavefunction. Public Member Functions MolecularEnergy(const MolecularEnergy &) MolecularEnergy(const Ref<KeyVal> &) The KeyVal constructor. MolecularEnergy(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…

sc::MolecularCoor – The MolecularCoor abstract class describes the coordinate system used to describe a molecule. Synopsis #include <coor.h> Inherits sc::SavableState. Inherited by sc::CartMolecularCoor, and sc::IntMolecularCoor. Public Member Functions MolecularCoor (Ref< Molecule > &) MolecularCoor (StateIn &) MolecularCoor (const Ref< KeyVal > &) The KeyVal constructor. void save_data_state (StateOut &) Save the base classes (with save_data_state)…

sc::MolEnergyConvergence – Synopsis Inherits sc::Convergence. Public Member Functions MolEnergyConvergence (StateIn &) MolEnergyConvergence (const Ref< KeyVal > &) The KeyVal constructor. 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 get_grad (const Ref< Function > &) Set the current gradient and…

sc::MessageGrp – The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine. Synopsis #include <message.h> Inherits sc::DescribedClass. Inherited by sc::intMessageGrp, sc::MPIMessageGrp, and sc::ProcMessageGrp. Public Member Functions MessageGrp (const Ref< KeyVal > &) int n () Returns the number of processors. int me () Returns my processor number….

sc::MemoryGrpBuf – The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp. Synopsis #include <memory.h> Public Member Functions MemoryGrpBuf (const Ref< MemoryGrp > &) Creates a new MemoryGrpBuf given a MemoryGrp reference. data_t * writeonly (distsize_t offset, int length) Request write only access to global memory at…

sc::MemoryGrp – The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine. Synopsis #include <memory.h> Inherits sc::DescribedClass. Inherited by sc::MsgMemoryGrp, and sc::ProcMemoryGrp. Public Member Functions MemoryGrp (const Ref< KeyVal > &) int me () const Returns who I am. int n () const Returns how many nodes there are. virtual…

sc::MemoryGrp – The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine. Synopsis #include <memory.h> Inherits sc::DescribedClass. Inherited by sc::MsgMemoryGrp, and sc::ProcMemoryGrp. Public Member Functions MemoryGrp (const Ref< KeyVal > &) int me () const Returns who I am. int n () const Returns how many nodes there are. virtual…

sc::MemoryDataRequest – Synopsis Public Types enum { NData = 6 } enum Request { Deactivate, Sync, Retrieve, Replace, DoubleSum } Public Member Functions MemoryDataRequest(Request r, int node = 0, int offset = 0, int size = 0, int lock = 0, int serial = 0) void assign(Request r, int node, int offset, int size, int…

sc::MemAllocFailed – This is thrown when a memory allocation fails. Synopsis #include <scexception.h> Inherits sc::SystemException. Public Member Functions MemAllocFailed (const char *description=0, const char *file=0, int line=0, size_t nbyte=0, const ClassDesc *class_desc=0, const char *exception_type=’MemAllocFailed’) throw () MemAllocFailed (const MemAllocFailed &) throw () size_t nbyte () const throw () Returns the number of bytes used…

sc::MaxIterExceeded – This is thrown when an iterative algorithm attempts to use more iterations than allowed. Synopsis #include <scexception.h> Inherits sc::AlgorithmException. Public Member Functions MaxIterExceeded (const char *description=0, const char *file=0, int line=0, int maxiter=0, const ClassDesc *class_desc=0, const char *exception_type=’MaxIterExceeded’) throw () MaxIterExceeded (const MaxIterExceeded &) throw () int max_iter () const throw ()…