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sc::PBECFunctional – Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PBECFunctional (const Ref< KeyVal > &) PBECFunctional (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::P86CFunctional – Implements the Perdew 1986 (P86) correlation functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions P86CFunctional (const Ref< KeyVal > &) P86CFunctional (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…
sc::OverlapOrthog – This class computes the orthogonalizing transform for a basis set. Synopsis #include <orthog.h> Inherits sc::SavableState. Public Types enum OrthogMethod { Symmetric = 1, Canonical = 2, GramSchmidt = 3 } An enum for the types of orthogonalization. Public Member Functions OverlapOrthog (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance,…
sc::OutSimpleCo – Synopsis Inherits sc::SimpleCo. Public Member Functions OutSimpleCo (const OutSimpleCo &) OutSimpleCo (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 the atoms involved in the out-of-plane angle abcd. OutSimpleCo (const Ref< KeyVal > &)…
sc::Orbital – Synopsis Inherits sc::Volume. Public Member Functions Orbital (const Ref< KeyVal > &) Orbital (const Ref< OneBodyWavefunction > &, int orbital) virtual void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) Protected Member Functions virtual void compute () Recompute at least the results that have compute true and are not already computed. Protected…
sc::Optimize – The Optimize class is an abstract base class for classes that find the extreme points of Function’s. Synopsis #include <opt.h> Inherits sc::SavableState. Inherited by sc::EFCOpt, sc::GDIISOpt, sc::LineOpt, sc::NewtonOpt, sc::QNewtonOpt, and sc::SteepestDescentOpt. Public Member Functions Optimize (StateIn &) Restore the state of a Function object. Optimize (const Ref< KeyVal > &) The KeyVal constructor…
sc::OneBodyWavefunction – A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. Synopsis #include <obwfn.h> Inherits sc::Wavefunction. Inherited by sc::ExtendedHuckelWfn, sc::HCoreWfn, and sc::SCF. Public Member Functions OneBodyWavefunction (StateIn &) OneBodyWavefunction (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…
sc::OneBodySOInt – Synopsis Inherits sc::RefCount. Public Member Functions OneBodySOInt (const Ref< OneBodyInt > &) Ref< SOBasis > basis () const Ref< SOBasis > basis1 () const Ref< SOBasis > basis2 () const const double * buffer () const virtual void compute_shell (int, int) virtual void reinitialize () int only_totally_symmetric () const void set_only_totally_symmetric (int i)…
sc::OneBodyOneCenterWrapper – Synopsis Inherits sc::OneBodyOneCenterInt. Public Member Functions OneBodyOneCenterWrapper (const Ref< OneBodyInt > &ob, int sh2=0) void compute_shell (int) Computes the integrals for basis functions on the given shell. Member Function Documentation void sc::OneBodyOneCenterWrapper::compute_shell (int) [virtual] Computes the integrals for basis functions on the given shell. Implements sc::OneBodyOneCenterInt. Author Generated automatically by Doxygen for MPQC…
sc::OneBodyOneCenterInt – OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions. Synopsis #include <obint.h> Inherits sc::RefCount. Inherited by sc::OneBodyOneCenterWrapper. Public Member Functions int nbasis () const Returns the number of basis functions on center one. int nbasis1 () const Returns the number of basis functions on the center one….
sc::OneBodyOneCenterDerivInt – OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. Synopsis #include <obint.h> Inherits sc::RefCount. Public Member Functions OneBodyOneCenterDerivInt (Integral *, const Ref< GaussianBasisSet > &b) int nbasis () const Return the number of basis functions on center one. int nbasis1 () const Return the…
sc::OneBodyIntV3 – This implements most one body integrals in the IntV3 library. Synopsis #include <obintv3.h> Inherits sc::OneBodyInt. Public Member Functions OneBodyIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction) void compute_shell (int, int) Computes the integrals between basis functions in the given shell pair. bool cloneable () Return true if…
sc::OneBodyIntOp – Synopsis Inherits sc::SCElementOp. Public Member Functions OneBodyIntOp (const Ref< OneBodyInt > &) OneBodyIntOp (const Ref< OneBodyIntIter > &) void process (SCMatrixBlockIter &) This is the fallback routine to process blocks and is called by process_spec members that are not overridden. void process_spec_rect (SCMatrixRectBlock *) Matrices should call these members when the type of…
sc::OneBodyIntIter – Synopsis Inherits sc::RefCount. Inherited by sc::SymmOneBodyIntIter. Public Member Functions OneBodyIntIter (const Ref< OneBodyInt > &) virtual void start (int ist=0, int jst=0, int ien=0, int jen=0) virtual void next () int ready () const int ishell () const int jshell () const int ijshell () const int redundant () const void set_redundant (int…
sc::OneBodyIntCints – This implements most one body integrals in the Cints library. Synopsis #include <obintcints.h> Inherits sc::OneBodyInt. Public Member Functions OneBodyIntCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction) void set_multipole_origin (const Ref< DipoleData > &) void set_EdotV_origin (const Ref< EfieldDotVectorData > &) void set_Q_origin (const Ref< PointChargeData > &)…
sc::OneBodyIntCCA – This implements one body integrals through the CCA interface. Synopsis #include <obintcca.h> Inherits sc::OneBodyInt. Public Member Functions OneBodyIntCCA (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralEvaluatorFactory, IntegralFunction, bool) void compute_shell (int, int) Computes the integrals between basis functions in the given shell pair. bool cloneable () Return true…
sc::OneBodyInt – OneBodyInt is an abstract base class for objects that compute integrals between two basis functions. Synopsis #include <obint.h> Inherits sc::RefCount. Inherited by sc::DipoleIntV3, sc::EfieldDotVectorIntV3, sc::OneBodyIntCCA, sc::OneBodyIntCints, sc::OneBodyIntV3, and sc::PointChargeIntV3. Public Member Functions int nbasis () const Returns the number of basis functions on center one. int nbasis1 () const Returns the number of…
sc::OneBodyDerivIntV3 – This implements one body derivative integrals in the IntV3 library. Synopsis #include <obintv3.h> Inherits sc::OneBodyDerivInt. Public Member Functions OneBodyDerivIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction) void compute_shell (int, int, DerivCenters &) Compute the derivative integrals and place the result in the buffer returned by buffer(). void…
sc::OneBodyDerivIntCCA – This implements one body derivative integrals. Synopsis #include <obintcca.h> Inherits sc::OneBodyDerivInt. Public Member Functions OneBodyDerivIntCCA (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralEvaluatorFactory, bool, string) void compute_shell (int, int, DerivCenters &) Compute the derivative integrals and place the result in the buffer returned by buffer(). void compute_shell (int,…
sc::OneBodyDerivInt – OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals. Synopsis #include <obint.h> Inherits sc::RefCount. Inherited by sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3. Public Member Functions OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b) OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) int nbasis () const Return…