Section 3: library functions
sc::UnionShape – A UnionShape is volume enclosed by a set of Shape’s. Synopsis #include <shape.h> Inherits sc::Shape. Inherited by sc::DiscreteConnollyShape, and sc::VDWShape. Public Member Functions void add_shape (Ref< Shape >) double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const int is_outside (const SCVector3 &r) const void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) int…
sc::UncappedTorusHoleShape – Synopsis Inherits sc::Shape. Inherited by sc::NonreentrantUncappedTorusHoleShape, and sc::ReentrantUncappedTorusHoleShape. Public Member Functions const SphereShape & sphere (int i) const const SCVector3 A () const const SCVector3 B () const double radius () const void print (std::ostream &o=ExEnv::out0()) const Print information about the object. void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) int…
sc::Uncapped5SphereExclusionShape – Synopsis Inherits sc::Shape. Public Member Functions const SCVector3 A () const const SCVector3 B () const const SCVector3 C () const double rA () const double rB () const double rC () const double r () const int solution_exists () const double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const int is_outside (const SCVector3…
sc::UKS – This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems. Synopsis #include <uks.h> Inherits sc::UnrestrictedSCF. Public Member Functions UKS (StateIn &) UKS (const Ref< KeyVal > &) This KeyVal constructor reads the following keywords:. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn…
sc::UHF – This provides an unrestricted Hartree-Fock implementation. Synopsis #include <uhf.h> Inherits sc::UnrestrictedSCF. Public Member Functions UHF (StateIn &) UHF (const Ref< KeyVal > &) The UHF KeyVal constructor reads no keywords. 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::TwoBodyTwoCenterIntV3 – This implements electron repulsion integrals involving two centers in the IntV3 library. Synopsis #include <tbintv3.h> Inherits sc::TwoBodyTwoCenterInt. Public Member Functions TwoBodyTwoCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, size_t storage) int log2_shell_bound (int, int) Return log base 2 of the maximum magnitude of any integral in a shell…
sc::TwoBodyTwoCenterInt – This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. Synopsis #include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyTwoCenterIntV3. Public Types enum tbint_type { eri = 0, r12 = 1, r12t1 = 2, r12t2 = 3 } Types of two-body integrals that TwoBodyInt understands: eri stands…
sc::TwoBodyTwoCenterDerivInt – This is an abstract base type for classes that compute two 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::TwoBodyThreeCenterIntV3 – This implements electron repulsion integrals involving three centers in the IntV3 library. Synopsis #include <tbintv3.h> Inherits sc::TwoBodyThreeCenterInt. Public Member Functions TwoBodyThreeCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, size_t storage) int log2_shell_bound (int, int, int) Return log base 2 of the maximum magnitude…
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…