sc::GaussianBasisSet::ValueData – This holds scratch data needed to compute basis function values. Synopsis #include <gaussbas.h> Public Member Functions ValueData (const Ref< GaussianBasisSet > &, const Ref< Integral > &) CartesianIter ** civec () SphericalTransformIter ** sivec () Protected Attributes CartesianIter ** civec_ SphericalTransformIter ** sivec_ int maxam_ Detailed Description This holds scratch data needed to…
sc::GaussianBasisSet – The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals. Synopsis #include <gaussbas.h> Inherits sc::SavableState. Classes class ValueData This holds scratch data needed to compute basis function values. Public Types enum UnitType { Unit } This can be given to a CTOR to construct a unit basis function. Public…
sc::GaussLegendreAngularIntegrator – An implementation of an angular integrator using the Gauss-Legendre weights and grid points. Synopsis #include <integrator.h> Inherits sc::AngularIntegrator. Public Member Functions GaussLegendreAngularIntegrator (const Ref< KeyVal > &) Contract a GaussLegendreAngularIntegrator from KeyVal input. GaussLegendreAngularIntegrator (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order…
sc::GRTCints – GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods. Synopsis #include <grt.h> Inherits sc::Int2eCints. Public Member Functions GRTCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage) double * buffer (TwoBodyInt::tbint_type te_type)…
sc::GPetite4 – This class provides a generalized four index petite list. Synopsis #include <gpetite.h> Inherits sc::GenPetite4. Public Member Functions GPetite4 (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, const C4 &c) int in_p4 (int i, int j, int k, int l) Detailed Description…
sc::GDIISOpt – Synopsis Inherits sc::Optimize. Public Member Functions GDIISOpt (const Ref< KeyVal > &) GDIISOpt (StateIn &) 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. void init () Initialize the optimizer. int update () Take a step. Protected Attributes int…
sc::GBuild – Synopsis Inherits sc::Thread. Inherited by sc::LocalGBuild< T >, and sc::LocalLBGBuild< T >. Public Member Functions GBuild (T &t) Protected Attributes T & contribution double accuracy_ template<class T> class sc::GBuild< T > Author Generated automatically by Doxygen for MPQC from the source code.
sc::G96XFunctional – Implements the Gill 1996 (G96) exchange functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions G96XFunctional (const Ref< KeyVal > &) G96XFunctional (StateIn &) 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. int need_density_gradient () void point (const…
sc::Function – The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point. Synopsis #include <function.h> Inherits sc::SavableState, and sc::Compute. Inherited by sc::MolecularEnergy, and sc::Volume. Public Member Functions Function (StateIn &) Function (const Function &) Function (const Ref< KeyVal…
sc::ForceLinkBase – This, together with ForceLink, is used to force code for particular classes to be linked into executables. Synopsis #include <class.h> Inherited by sc::ForceLink< T, A >. Public Member Functions virtual DescribedClass * create (A)=0 Detailed Description template<class A> class sc::ForceLinkBase< A > This, together with ForceLink, is used to force code for particular…
sc::ForceLink – This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables. Synopsis #include <class.h> Inherits sc::ForceLinkBase< A >. Public Member Functions DescribedClass * create (A a) Detailed Description template<class T, class A = const Ref<KeyVal> &> class sc::ForceLink< T, A > This, together with ForceLinkBase, is used…
sc::FinDispMolecularHessian – Computes the molecular hessian by finite displacements of gradients. Synopsis #include <fdhess.h> Inherits sc::MolecularHessian. Public Member Functions FinDispMolecularHessian (const Ref< MolecularEnergy > &) FinDispMolecularHessian (const Ref< KeyVal > &) The FinDispMolecularHessian KeyVal constructor is used to generate a FinDispMolecularHessian object from the input. FinDispMolecularHessian (StateIn &) void save_data_state (StateOut &) Save the base…
sc::FileRender – Synopsis Inherits sc::Render. Inherited by sc::OOGLRender. Public Member Functions FileRender (const char *filename) FileRender (std::ostream &o=ExEnv::out0()) FileRender (const Ref< KeyVal > &) void clear () virtual void set_filename (const char *name) virtual void set_basename (const char *name) virtual const char * file_extension () Protected Member Functions char * get_filename (const char *objectname) void…
sc::FileOperationFailed – This is thrown when an operation on a file fails. Synopsis #include <scexception.h> Inherits sc::SystemException. Public Types enum FileOperation { Unknown, OpenR, OpenW, OpenRW, Close, Read, Write, Corrupt, Other } Public Member Functions FileOperationFailed (const char *description=0, const char *source_file=0, int line=0, const char *filename=0, FileOperation operation=Unknown, const ClassDesc *class_desc=0, const char *exception_type=’FileOperationFailed’)…
sc::FileGrp – The FileGrp abstract class provides a way of accessing distributed file in a parallel machine. Synopsis #include <file.h> Inherits sc::DescribedClass. Inherited by sc::ProcFileGrp. Public Member Functions FileGrp (const Ref< KeyVal > &) void open () Opens the files. void close () Closes the files. void set_filename (char *name) Sets the filename for the…
sc::FeatureNotImplemented – This is thrown when an attempt is made to use a feature that is not yet implemented. Synopsis #include <scexception.h> Inherits sc::ProgrammingError. Public Member Functions FeatureNotImplemented (const char *description=0, const char *file=0, int line=0, const ClassDesc *class_desc=0, const char *exception_type=’FeatureNotImplemented’) throw () FeatureNotImplemented (const FeatureNotImplemented &) throw () Detailed Description This is thrown…
sc::ExtendedHuckelWfn – Synopsis Inherits sc::OneBodyWavefunction. Public Member Functions ExtendedHuckelWfn (StateIn &) ExtendedHuckelWfn (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. double occupation (int irrep, int vectornum) Returns the occupation. RefSCMatrix oso_eigenvectors () Returns the orthogonal…
sc::ExEnv – The ExEnv class is used to find out about how the program is being run. Synopsis #include <exenv.h> Static Public Member Functions static void init (int &argcref, char **&argvref) Set the argument count and vector. static int initialized () Return nonzero if ExEnv has been initialized. static int & argc () Return an…
sc::EulerMaclaurinRadialIntegrator – An implementation of a radial integrator using the Euler-Maclaurin weights and grid points. Synopsis #include <integrator.h> Inherits sc::RadialIntegrator. Public Member Functions EulerMaclaurinRadialIntegrator (int i) EulerMaclaurinRadialIntegrator (const Ref< KeyVal > &) Constructs a EulerMaclaurinRadialIntegrator from KeyVal input. EulerMaclaurinRadialIntegrator (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in…
sc::EriCints – EriCints is a specialization of Int2eCints that computes electron repulsion integrals. Synopsis #include <eri.h> Inherits sc::Int2eCints. Public Member Functions EriCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage) double * buffer (TwoBodyInt::tbint_type te_type) const Returns the location…