Linux Manuals session 3

sc::RedundantCartesianSubIter – Like RedundantCartesianIter, except a, b, and c are fixed to a given value. Synopsis #include <cartiter.h> Inherited by sc::RedundantCartesianSubIterCCA, sc::RedundantCartesianSubIterCints, and sc::RedundantCartesianSubIterV3. Public Member Functions RedundantCartesianSubIter (int l) Create a object for the given angular momentum. virtual int bfn ()=0 Return the current Cartesian basis function number. void start (int a, int b,…

sc::RedundantCartesianIter – RedundantCartesianIter objects loop through all possible combinations of a given number of axes. Synopsis #include <cartiter.h> Inherited by sc::RedundantCartesianIterCCA, sc::RedundantCartesianIterCints, and sc::RedundantCartesianIterV3. Public Member Functions RedundantCartesianIter (int l) Create a object for the given angular momentum. virtual int bfn ()=0 Return the current Cartesian basis function number. void start () Initialize the iterator….

sc::RedundMolecularCoor – The RedundMolecularCoor class provides a redundant set of simple internal coordinates. Synopsis #include <coor.h> Inherits sc::IntMolecularCoor. Public Member Functions RedundMolecularCoor (Ref< Molecule > &mol) RedundMolecularCoor (StateIn &) RedundMolecularCoor (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…

sc::ReadMolecularHessian – ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. Synopsis #include <hess.h> Inherits sc::MolecularHessian. Public Member Functions ReadMolecularHessian (const Ref< KeyVal > &) The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input. ReadMolecularHessian (StateIn &) void save_data_state (StateOut &) Save the base classes (with…

sc::RangeLockItem – Synopsis Public Member Functions RangeLockItem (RangeLockItem *p, RangeLockItem *n, int s, int f, int v) Static Public Member Functions static void * operator new (size_t, Pool *) static void operator delete (void *, Pool *) Public Attributes RangeLockItem * prev RangeLockItem * next int start int fence int value Author Generated automatically by…

sc::RangeLock – Synopsis Public Member Functions RangeLock (Pool *pool=0) void increment (int start, int fence) void decrement (int start, int fence) void set (int start, int fence, int value) void sum (int start, int fence, int delta) int checkeq (int start, int fence, int value) int checkgr (int start, int fence, int value) void check…

sc::RadialIntegrator – An abstract base class for radial integrators. Synopsis #include <integrator.h> Inherits sc::SavableState. Inherited by sc::EulerMaclaurinRadialIntegrator. Public Member Functions RadialIntegrator (const Ref< KeyVal > &) RadialIntegrator (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. virtual int nr…

sc::RadialAngularIntegrator – An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. Synopsis #include <integrator.h> Inherits sc::DenIntegrator. Public Member Functions RadialAngularIntegrator (const Ref< KeyVal > &) Construct a RadialAngularIntegrator from KeyVal input. RadialAngularIntegrator (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same…

sc::RDMAMemoryGrp – The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class. Synopsis #include <memrdma.h> Inherits sc::MsgMemoryGrp. Inherited by sc::ARMCIMemoryGrp. Public Member Functions RDMAMemoryGrp (const Ref< MessageGrp > &msg) RDMAMemoryGrp (const Ref< KeyVal > &) void * localdata () Returns a pointer to the local data. void set_localsize (size_t localsize) Set the size of locally held memory….

sc::R12IntsAcc_Node0File – Synopsis Inherits sc::R12IntsAcc. Classes struct PairBlkInfo Public Member Functions R12IntsAcc_Node0File (Ref< MemoryGrp > &mem, const char *filename, int num_te_types, int ni, int nj, int nx, int ny) R12IntsAcc_Node0File (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….

sc::R12IntsAcc_MemoryGrp – Synopsis Inherits sc::R12IntsAcc. Classes struct PairBlkInfo Public Member Functions R12IntsAcc_MemoryGrp (Ref< MemoryGrp > &, int num_te_types, int ni, int nj, int nx, int ny) R12IntsAcc_MemoryGrp (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 store_memorygrp (Ref<…

sc::R12IntsAcc_MPIIOFile_Ind – Synopsis Inherits sc::R12IntsAcc_MPIIOFile. Public Member Functions R12IntsAcc_MPIIOFile_Ind (Ref< MemoryGrp > &mem, const char *filename, int num_te_types, int ni, int nj, int nx, int ny) R12IntsAcc_MPIIOFile_Ind (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 store_memorygrp (Ref<…

sc::R12IntsAcc_MPIIOFile – Synopsis Inherits sc::R12IntsAcc. Inherited by sc::R12IntsAcc_MPIIOFile_Ind. Classes struct PairBlkInfo Public Member Functions R12IntsAcc_MPIIOFile (Ref< MemoryGrp > &mem, const char *filename, int num_te_types, int ni, int nj, int nx, int ny) R12IntsAcc_MPIIOFile (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::R12IntsAcc – R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively. Synopsis #include <r12ia.h> Inherits sc::SavableState. Inherited by sc::R12IntsAcc_MemoryGrp, sc::R12IntsAcc_MPIIOFile, and sc::R12IntsAcc_Node0File. Public Types enum tbint_type { eri = 0, r12 = 1, r12t1 = 2, r12t2 = 3 } Types…

sc::R12IntEvalInfo – Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators. Synopsis #include <vxb_eval_info.h> Inherits sc::SavableState. Public Types enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 } Describes the method of storing transformed MO integrals. See MBPT2_R12. Public Member Functions R12IntEvalInfo (StateIn &) R12IntEvalInfo (MBPT2_R12…

sc::R12IntEval – R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories. Synopsis #include <r12int_eval.h> Inherits sc::SavableState. Public Member Functions R12IntEval (StateIn &) R12IntEval (const Ref< R12IntEvalInfo > &info, bool gbc=true, bool ebc=true, LinearR12::ABSMethod abs_method=LinearR12::ABS_CABSPlus, LinearR12::StandardApproximation stdapprox=LinearR12::StdApprox_Ap, bool follow_ks_ebcfree=false) Constructs R12IntEval. void save_data_state (StateOut &) Save the base classes (with save_data_state) and…

sc::R12Amplitudes – R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. Synopsis #include <r12_amps.h> Inherits sc::RefCount. Public Member Functions R12Amplitudes (const RefSCMatrix &T2_aa, const RefSCMatrix &T2_ab, const RefSCMatrix &Rvv_aa, const RefSCMatrix &Rvv_ab, const RefSCMatrix &Roo_aa, const RefSCMatrix &Roo_ab, const RefSCMatrix &Rvo_aa, const RefSCMatrix &Rvo_ab, const RefSCMatrix &Rxo_aa, const RefSCMatrix &Rxo_ab) const RefSCMatrix T2_aa…

sc::QNewtonOpt – The QNewtonOpt implements a quasi-Newton optimization scheme. Synopsis #include <qnewton.h> Inherits sc::Optimize. Public Member Functions QNewtonOpt (const Ref< KeyVal > &) The KeyVal constructor. QNewtonOpt (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 apply_transform (const…

sc::PumaThreadGrp – The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine. Synopsis #include <thpuma.h> Inherits sc::ThreadGrp. Public Member Functions PumaThreadGrp (const Ref< KeyVal > &) int start_threads () Starts the threads running. int wait_threads () Wait for all the threads to complete. Ref< ThreadLock > new_lock () Return a local…

sc::PthreadThreadGrp – The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available. Synopsis #include <thpthd.h> Inherits sc::ThreadGrp. Public Member Functions PthreadThreadGrp (const PthreadThreadGrp &, int nthread=-1) PthreadThreadGrp (const Ref< KeyVal > &) int start_threads () Starts the threads running. int wait_threads () Wait for all the threads to complete….