Section 3: library functions
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…
sc::TranslateDataIn – Convert data from other formats. Synopsis #include <translate.h> Public Member Functions TranslateDataIn (StateIn *s, TranslateData *t) Input data will come from s. virtual int get (char *, int) Read and translate data. virtual int get (short *, int) virtual int get (unsigned int *, int) virtual int get (int *, int) virtual int…
sc::TranslateDataByteSwap – Data translation to an external representation with bytes swapped. Synopsis #include <translate.h> Inherits sc::TranslateData. Public Member Functions virtual char format_code () Returns a code for the type of format for the external data. virtual void to_native (char *, int n) Overridden translation routines exist for all the basic types. virtual void to_external (char…
sc::TranslateData – Generic data translation. Synopsis #include <translate.h> Inherited by sc::TranslateDataByteSwap. Public Member Functions virtual char format_code () Returns a code for the type of format for the external data. virtual void to_native (char *, int n) Translates to native format in-place. virtual void to_external (char *, int n) Translates to external format in-place. virtual…
sc::Transform – Synopsis Inherits sc::DescribedClass. Public Member Functions Transform (const Ref< KeyVal > &) mat4 & transform () void translate (double, double, double) void translate (const vec3 &) void rotate (const vec3 &, double angle_degrees) void scale (double) void print (std::ostream &=ExEnv::out0()) const Print the object. Author Generated automatically by Doxygen for MPQC from the…
sc::TorsSimpleCo – The TorsSimpleCo class describes an torsion internal coordinate of a molecule. Synopsis #include <simple.h> Inherits sc::SimpleCo. Public Member Functions TorsSimpleCo (const TorsSimpleCo &) TorsSimpleCo (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…