The Linux Manuals (man pages) document is an important part of Linux documents. Linux Manuals are organized as several sections. Each section has a group of commands for a specific area in Linux usage, administration or development.
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…
sc::ShmMessageGrp – The ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared memory. Synopsis #include <messshm.h> Inherits sc::intMessageGrp. Public Member Functions ShmMessageGrp () Reads the number of processors from environmental variable NUMPROC. ShmMessageGrp (const Ref< KeyVal > &) The ShmMessageGrp KeyVal constructor takes a single keyword…
sc::ShmMemoryGrp – The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp. Synopsis #include <memshm.h> Inherits sc::MsgMemoryGrp. Public Member Functions ShmMemoryGrp (const Ref< MessageGrp > &msg) ShmMemoryGrp (const Ref< KeyVal > &) void set_localsize (size_t) Set the size of locally held memory. void * localdata () Returns a pointer to the local data. void * obtain_readwrite…
sc::ShellRotation – Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. Synopsis #include <shellrot.h> Public Member Functions void init (int a, SymmetryOperation &, const Ref< Integral > &) Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operation, and…
sc::ShellQuartetIter – Synopsis Public Member Functions virtual void init (const double *, int, int, int, int, int, int, int, int, int, int, int, int, double, int) virtual void start () virtual void next () int ready () const int i () const int j () const int k () const int l () const int…
sc::ShellPairsCints – ShellPairsCints contains primitive pair data for all shell pairs. Synopsis #include <shellpairs.h> Inherits sc::SavableState. Public Member Functions ShellPairsCints (const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &) ShellPairsCints (const Ref< ShellPairsCints > &) ShellPairsCints (const Ref< KeyVal > &) ShellPairsCints (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)…
sc::ShellPairIter – Synopsis Public Member Functions void init (const double *buffer, int ishell, int jshell, int ioff, int joff, int nfunci, int nfuncj, int redund=0, double scale=1.0) void start () int ready () const void next () int current_i () const int current_j () const int i () const int j () const int nint…
sc::ShellPairCints – ShellPairCints provides all primitive pair data for a given shell pair. Synopsis #include <shellpairs.h> Inherits sc::SavableState. Public Member Functions ShellPairCints (Ref< PrimPairsCints > &) ShellPairCints (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…
sc::ShellExtent – Synopsis Inherits sc::RefCount. Public Member Functions void init (const Ref< GaussianBasisSet > &, double resolution=1.0, double tolerance=DBL_EPSILON) const std::vector< ExtentData > & contributing_shells (int x, int y, int z) Returns the shells that are nonzero at coordinates x, y, z. const std::vector< ExtentData > & contributing_shells (double x, double y, double z) void…
sc::Shape – A Shape is a Volume represents an 3D solid. Synopsis #include <shape.h> Inherits sc::Volume. Inherited by sc::ConnollyShape, sc::SphereShape, sc::Uncapped5SphereExclusionShape, sc::UncappedTorusHoleShape, and sc::UnionShape. Public Member Functions Shape (const Ref< KeyVal > &keyval) virtual double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const =0 virtual int is_outside (const SCVector3 &r) const void compute () Recompute at…
sc::SetIntCoor – The SetIntCoor class describes a set of internal coordinates. Synopsis #include <coor.h> Inherits sc::SavableState. Public Member Functions SetIntCoor (StateIn &) SetIntCoor (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…
sc::SelfConsistentExtrapolation – The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,. Synopsis #include <scextrap.h> Inherits sc::SavableState. Inherited by sc::DIIS. Public Member Functions SelfConsistentExtrapolation (StateIn &) SelfConsistentExtrapolation (const Ref< KeyVal > &) The only keyword read is tolerance#, which is usually not needed since the objects using SelfConsistentExtrapolation…
sc::ScaledTorsSimpleCo – The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions ScaledTorsSimpleCo (const ScaledTorsSimpleCo &) ScaledTorsSimpleCo (const char *refr, int, int, int, int) This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of…
sc::SavableStateProxy – Create a proxy for a SavableState object. Synopsis #include <proxy.h> Inherits sc::DescribedClassProxy. Public Member Functions Ref< DescribedClass > object () Return the object referred to by this proxy. SavableStateProxy (const Ref< KeyVal > &) Create the proxy with a Ref to a KeyVal object. Detailed Description Create a proxy for a SavableState object….
sc::SavableState – Base class for objects that can save/restore state. Synopsis #include <state.h> Inherits sc::DescribedClass. Inherited by sc::AccumH [virtual], sc::AngularIntegrator [virtual], sc::AtomInfo, sc::Convergence [virtual], sc::Debugger, sc::DenFunctional [virtual], sc::DenIntegrator [virtual], sc::Function [virtual], sc::GaussianBasisSet, sc::GaussianShell, sc::HessianUpdate [virtual], sc::IntCoor, sc::IntCoorGen, sc::Integral, sc::IntegrationWeight [virtual], sc::MOIndexSpace [virtual], sc::MOIntsTransformFactory [virtual], sc::MolecularCoor, sc::MolecularFrequencies, sc::MolecularHessian [virtual], sc::Molecule, sc::MP2R12Energy [virtual], sc::Optimize [virtual], sc::OverlapOrthog [virtual],…
sc::SSAccResult – This associates a result datum with an accuracy. Synopsis #include <comptmpl.h> Inherits sc::AccResultInfo. Public Member Functions SSAccResult (Compute *c) SSAccResult (const SSAccResult< T > &r, Compute *c) operator T & () T * operator-> () T & result () T & result_noupdate () const T & result_noupdate () const void operator= (const T…