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sc::VWN2LCFunctional – The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN2LCFunctional () Construct a VWN2 functional. VWN2LCFunctional (const Ref< KeyVal > &) Construct a VWN2 functional. VWN2LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with…
sc::VWN1LCFunctional – The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN1LCFunctional () Construct a VWN1 functional using Monte-Carlo parameters. VWN1LCFunctional (int use_rpa) Construct a VWN1 functional using the RPA parameters. VWN1LCFunctional (const Ref< KeyVal > &) Construct a…
sc::VDWShape – The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom. Synopsis #include <molshape.h> Inherits sc::UnionShape. Public Member Functions VDWShape (const Ref< Molecule > &) VDWShape (const Ref< KeyVal > &) void initialize (const Ref< Molecule > &) Detailed…
sc::UnrestrictedSCF – A base class for unrestricted self-consistent-field methods. Synopsis #include <uscf.h> Inherits sc::SCF. Inherited by sc::UHF, and sc::UKS. Public Member Functions UnrestrictedSCF (StateIn &) UnrestrictedSCF (const Ref< KeyVal > &) 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. RefSCMatrix…
sc::Units – The Units class is used to perform unit converions. Synopsis #include <units.h> Inherits sc::SavableState. Public Types enum Storage { Steal, Copy } Public Member Functions Units (const char *strrep) Create using a string representation, like ‘kcal/mol’. Units (char *strrep, Units::Storage=Units::Copy) Create using a string representation, like ‘kcal/mol’. Units (StateIn &s) Restore the state…
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 &)…