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sc::TwoBodyMOIntsTransform_13Inds – Synopsis Inherits sc::Thread. Public Member Functions TwoBodyMOIntsTransform_13Inds (const Ref< TwoBodyMOIntsTransform > &tform, int mythread, int nthread, const Ref< ThreadLock > &lock, const Ref< TwoBodyInt > &tbint, double tol, int debug) void set_i_offset (const int ioff) void set_ni (const int nivalue) void run () This is called with the Thread is run from a…
sc::TwoBodyMOIntsTransform_12Inds – Synopsis Inherits sc::Thread. Public Member Functions TwoBodyMOIntsTransform_12Inds (const Ref< TwoBodyMOIntsTransform > &tform, int mythread, int nthread, const Ref< ThreadLock > &lock, const Ref< TwoBodyInt > &tbint, double tol, int debug) void set_i_offset (const int ioff) void set_ni (const int nivalue) void run () This is called with the Thread is run from a…
sc::TwoBodyMOIntsTransform_123Inds – Synopsis Inherits sc::Thread. Public Member Functions TwoBodyMOIntsTransform_123Inds (const Ref< TwoBodyMOIntsTransform > &tform, int mythread, int nthread, const Ref< ThreadLock > &lock, const Ref< TwoBodyInt > &tbint, double tol, int debug) void set_i_offset (const int ioff) void set_ni (const int nivalue) void run () This is called with the Thread is run from a…
sc::TwoBodyMOIntsTransform – TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation. Synopsis #include <transform_tbint.h> Inherits sc::SavableState. Inherited by sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy. Classes struct MOSpaces Predefined enumerated type for the MO spaces. Public Member Functions TwoBodyMOIntsTransform (StateIn &) TwoBodyMOIntsTransform (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1,…
sc::TwoBodyIntV3 – This implements electron repulsion integrals in the IntV3 library. Synopsis #include <tbintv3.h> Inherits sc::TwoBodyInt. Public Member Functions TwoBodyIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage) int log2_shell_bound (int, int, int, int) Return log base 2 of…
sc::TwoBodyIntIter – Synopsis Inherited by sc::SymmTwoBodyIntIter. Public Member Functions TwoBodyIntIter (const Ref< TwoBodyInt > &) virtual void start () virtual void next () int ready () const int ishell () const int jshell () const int kshell () const int lshell () const virtual double scale () const ShellQuartetIter & current_quartet () Protected Attributes Ref<…
sc::TwoBodyIntCints – This implements electron repulsion integrals in the IntCints library. Synopsis #include <tbintcints.h> Inherits sc::TwoBodyInt. Public Member Functions TwoBodyIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype) int log2_shell_bound (int, int, int, int) Return log base…
sc::TwoBodyIntCCA – This implements two body integrals through the CCA interface. Synopsis #include <tbintcca.h> Inherits sc::TwoBodyInt. Public Member Functions TwoBodyIntCCA (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, IntegralEvaluatorFactory, bool, string) int log2_shell_bound (int, int, int, int) Return log…
sc::TwoBodyInt – This is an abstract base type for classes that compute integrals involving two electrons. Synopsis #include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyIntCCA, sc::TwoBodyIntCints, and sc::TwoBodyIntV3. Public Types enum tbint_type { eri = 0, r12 = 1, r12t1 = 2, r12t2 = 3 } Types of two-body integrals that TwoBodyInt understands: eri stands for…
sc::TwoBodyGrid – Class TwoBodyGrid describes a set of coordinates of 2 particles. Synopsis #include <twobodygrid.h> Inherits sc::SavableState. Public Member Functions TwoBodyGrid (StateIn &) TwoBodyGrid (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….
sc::TwoBodyDerivIntV3 – This implements electron repulsion derivative integrals in the IntV3 library. Synopsis #include <tbintv3.h> Inherits sc::TwoBodyDerivInt. Public Member Functions TwoBodyDerivIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage) int log2_shell_bound (int, int, int, int) Return log base 2…
sc::TwoBodyDerivIntCints – This implements electron repulsion derivative integrals in the IntV3 library. Synopsis #include <tbintcints.h> Inherits sc::TwoBodyDerivInt. Public Member Functions TwoBodyDerivIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype) int log2_shell_bound (int, int, int, int) Return log…
sc::TwoBodyDerivIntCCA – This implements two body derivative integrals through the CCA interface. Synopsis #include <tbintcca.h> Inherits sc::TwoBodyDerivInt. Public Member Functions TwoBodyDerivIntCCA (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, IntegralEvaluatorFactory, bool, string) int log2_shell_bound (int, int, int, int) Return…
sc::TwoBodyDerivInt – This is an abstract base type for classes that compute integrals involving two electrons. Synopsis #include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyDerivIntCCA, sc::TwoBodyDerivIntCints, and sc::TwoBodyDerivIntV3. Public Member Functions int nbasis () const Return the number of basis functions on center one. int nbasis1 () const Return the number of basis functions on center…
sc::TriangulatedSurfaceIntegrator – Synopsis Public Member Functions TriangulatedSurfaceIntegrator (const Ref< TriangulatedSurface > &) void operator= (const TriangulatedSurfaceIntegrator &) TriangulatedSurfaceIntegrator (const TriangulatedSurfaceIntegrator &i) int n () void set_surface (const Ref< TriangulatedSurface > &) int vertex_number (int i) double r () const double s () const double w () const double surface_element () const double weight () const…
sc::TriangulatedSurface – Synopsis Inherits sc::DescribedClass. Inherited by sc::TriangulatedImplicitSurface. Public Member Functions TriangulatedSurface (const Ref< KeyVal > &) int verbose () const void verbose (int v) void set_integrator (const Ref< TriangleIntegrator > &) void set_fast_integrator (const Ref< TriangleIntegrator > &) void set_accurate_integrator (const Ref< TriangleIntegrator > &) virtual Ref< TriangleIntegrator > integrator (int itri) virtual Ref<…
sc::TriangleIntegrator – Synopsis Inherits sc::DescribedClass. Inherited by sc::GaussTriangleIntegrator. Public Member Functions TriangleIntegrator (const Ref< KeyVal > &) TriangleIntegrator (int n) double w (int i) double r (int i) double s (int i) int n () virtual void set_n (int n) Ref< TriInterpCoef > coef (int order, int i) Protected Member Functions void set_r (int i,…
sc::Triangle – Synopsis Inherits sc::RefCount. Public Types enum { max_order = 10 } Public Member Functions Triangle(const Ref<Edge> &v1, const Ref<Edge> &v2, const Ref<Edge> &v3, unsigned int orient0 = 0) Ref<Edge> edge(int i) int contains(const Ref<Edge> &) const unsigned int orientation(int i) const unsigned int orientation(const Ref<Edge> &) const void add_edges(std::set<Ref<Edge>> &) void add_vertices(std::set<Ref<Vertex>> &)…
sc::TriInterpCoef – Synopsis Inherits sc::RefCount. Public Member Functions TriInterpCoef (const TriInterpCoefKey &key) double & coef (int i, int j, int k) double & rderiv (int i, int j, int k) double & sderiv (int i, int j, int k) Static Public Member Functions static int ijk_to_index (int i, int j, int k) static int order_to_nvertex…
sc::TranslateDataOut – Convert data to other formats. Synopsis #include <translate.h> Public Member Functions TranslateDataOut (StateOut *s, TranslateData *t) Write to s using the translation defined by t. virtual int put (const char *, int) Translate and write the data. virtual int put (const short *, int) virtual int put (const unsigned int *, int) virtual…