sc::TwoBodyThreeCenterInt – This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions. Synopsis #include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyThreeCenterIntV3. Public Types enum tbint_type { eri = 0, r12 = 1, r12t1 = 2, r12t2 = 3 } Types of two-body integrals that TwoBodyInt understands: eri stands…
sc::TwoBodyThreeCenterDerivInt – This is an abstract base type for classes that compute three centers integrals involving two electrons. Synopsis #include <tbint.h> Inherits sc::RefCount. 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 one. int nbasis2 ()…
sc::TwoBodySOInt – Synopsis Inherits sc::RefCount. Public Member Functions TwoBodySOInt (const Ref< TwoBodyInt > &) Ref< SOBasis > basis () const Ref< SOBasis > basis1 () const Ref< SOBasis > basis2 () const Ref< SOBasis > basis3 () const Ref< SOBasis > basis4 () const const double * buffer () const virtual void compute_shell (int, int,…
sc::TwoBodyMOIntsTransform_ixjy – TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation. Synopsis #include <transform_ixjy.h> Inherits sc::TwoBodyMOIntsTransform. Public Member Functions TwoBodyMOIntsTransform_ixjy (StateIn &) TwoBodyMOIntsTransform_ixjy (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4) void save_data_state (StateOut &)…
sc::TwoBodyMOIntsTransform_ikjy – TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation. Synopsis #include <transform_ikjy.h> Inherits sc::TwoBodyMOIntsTransform. Public Member Functions TwoBodyMOIntsTransform_ikjy (StateIn &) TwoBodyMOIntsTransform_ikjy (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4) void save_data_state (StateOut &)…
sc::TwoBodyMOIntsTransform_ijxy – TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation. Synopsis #include <transform_ijxy.h> Inherits sc::TwoBodyMOIntsTransform. Public Member Functions TwoBodyMOIntsTransform_ijxy (StateIn &) TwoBodyMOIntsTransform_ijxy (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4) void save_data_state (StateOut &)…
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…