Section 3: library functions
sc::MOPairIter – MOPairIter gives the ordering of orbital pairs. Synopsis #include <pairiter.h> Inherits sc::RefCount. Inherited by sc::SpatialMOPairIter. Public Member Functions MOPairIter (const Ref< MOIndexSpace > &space_i, const Ref< MOIndexSpace > &space_j) Initialize an iterator for the given MO spaces. virtual void start (const int first_ij=0)=0 Start the iteration. virtual void next ()=0 Move to the…
sc::MOIntsTransformFactory – MOIntsTransformFactory is a factory that produces MOIntsTransform objects. Synopsis #include <transform_factory.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. Public Member Functions MOIntsTransformFactory (StateIn &) MOIntsTransformFactory (const Ref< Integral >…
sc::MOIndexSpace – Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g. Synopsis #include <moindexspace.h> Inherits sc::SavableState. Public Types enum IndexOrder { symmetry = 0, energy = 1, undefined = 2 } Describes the ordering of indices. Public Member Functions MOIndexSpace (StateIn &) MOIndexSpace (std::string name,…
sc::MCSearch – This performs line searches with cubic steps. Synopsis #include <mcsearch.h> Inherits sc::LineOpt. Public Member Functions MCSearch (const Ref< KeyVal > &) The MCSearch KeyVal CTOR does not read any input. int update () Take a step. void init (RefSCVector &direction) Initializes the line search object. void init (RefSCVector &direction, Ref< Function > function)…
sc::MBPT2_R12 – The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods. Synopsis #include <mbptr12.h> Inherits sc::MBPT2. Public Member Functions MBPT2_R12 (StateIn &) MBPT2_R12 (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…
sc::MBPT2 – The MBPT2 class implements several second-order perturbation theory methods. Synopsis #include <mbpt.h> Inherits sc::Wavefunction. Inherited by sc::MBPT2_R12. Public Member Functions MBPT2 (StateIn &) MBPT2 (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…
sc::LocalUKSEnergyContribution – Synopsis Public Member Functions LocalUKSEnergyContribution (double *a, double *b, double an) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl,…
sc::LocalUHFEnergyContribution – Synopsis Public Member Functions LocalUHFEnergyContribution (double *a, double *b) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl, double val)…
sc::LocalTCContribution – Synopsis Public Member Functions LocalTCContribution (double *ga, double *pa, double *gb, double *pb, double *ka, double *opa, double *kb, double *opb) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij,…
sc::LocalTBGrad – Synopsis Inherits sc::TBGrad< T >. Public Member Functions LocalTBGrad (T &t, const Ref< TwoBodyDerivInt > &tbdi, const Ref< PetiteList > &pl, const Ref< GaussianBasisSet > &bs, const Ref< MessageGrp > &g, double *tbg, double pm, double a, int nt=1, int tn=0, double exchange_fraction=1.0) void run () This is called with the Thread is…
sc::LocalSymmSCMatrix – Synopsis Inherits sc::SymmSCMatrix. Public Member Functions LocalSymmSCMatrix (const RefSCDimension &, LocalSCMatrixKit *) double get_element (int, int) const Return or modify an element. void set_element (int, int, double) void accumulate_element (int, int, double) SCMatrix * get_subblock (int, int, int, int) Return a subblock of this. SymmSCMatrix * get_subblock (int, int) void assign_subblock (SCMatrix *,…
sc::LocalSCVector – Synopsis Inherits sc::SCVector. Public Member Functions LocalSCVector (const RefSCDimension &, LocalSCMatrixKit *) void assign_val (double) Overridden to implement the assign functions. void assign_v (SCVector *) void assign_p (const double *) void set_element (int, double) Set element i to val. void accumulate_element (int, double) Add val to element i. double get_element (int) const Return…
sc::LocalSCMatrixKit – The LocalSCMatrixKit produces matrices that work in a single processor environment. Synopsis #include <local.h> Inherits sc::SCMatrixKit. Public Member Functions LocalSCMatrixKit (const Ref< KeyVal > &) SCMatrix * matrix (const RefSCDimension &, const RefSCDimension &) Given the dimensions, create matrices or vectors. SymmSCMatrix * symmmatrix (const RefSCDimension &) DiagSCMatrix * diagmatrix (const RefSCDimension &)…
sc::LocalSCMatrix – Synopsis Inherits sc::SCMatrix. Public Member Functions LocalSCMatrix (const RefSCDimension &, const RefSCDimension &, LocalSCMatrixKit *) void assign_val (double) Overridden to implement to assign members. double get_element (int, int) const Return or modify an element. void set_element (int, int, double) void accumulate_element (int, int, double) SCMatrix * get_subblock (int, int, int, int) Return a…
sc::LocalOSSEnergyContribution – Synopsis Public Member Functions void set_bound (double, double) LocalOSSEnergyContribution (double *p, double *pa, double *pb) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl,…
sc::LocalOSSContribution – Synopsis Public Member Functions LocalOSSContribution (double *g, double *p, double *ga, double *pa, double *gb, double *pb) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val)…
sc::LocalLBGBuild – Synopsis Inherits sc::GBuild< T >. Public Member Functions LocalLBGBuild (T &t, const Ref< TwoBodyInt > &tbi, const Ref< Integral > &ints, const Ref< GaussianBasisSet > &bs, const Ref< MessageGrp > &g, signed char *pm) void build_gmat (double accuracy) Protected Attributes Ref< MessageGrp > grp_ Ref< TwoBodyInt > tbi_ Ref< Integral > integral_ Ref<…
sc::LocalHSOSKSEnergyContribution – Synopsis Public Member Functions LocalHSOSKSEnergyContribution (double *p, double *po, double _a0) void set_bound (double, double) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl,…
LocalHSOSEnergyContribution – Synopsis Public Member Functions void set_bound (double, double) LocalHSOSEnergyContribution (double *p, double *po) void cont1 (int ij, int kl, double val) void cont2 (int ij, int kl, double val) void cont3 (int ij, int kl, double val) void cont4 (int ij, int kl, double val) void cont5 (int ij, int kl, double val)…
sc::LocalGBuild – Synopsis Inherits sc::GBuild< T >. Public Member Functions LocalGBuild (T &t, const Ref< TwoBodyInt > &tbi, const Ref< PetiteList > &rpl, const Ref< GaussianBasisSet > &bs, const Ref< MessageGrp > &g, signed char *pm, double acc, int nt=1, int tn=0) void run () This is called with the Thread is run from a…