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sc::DenFunctional Class Reference An abstract base class for density functionals. More... #include <functional.h> Inheritance diagram for sc::DenFunctional: [legend]Collaboration diagram for sc::DenFunctional: [legend]List of all members. Public Methods   DenFunctional ()   DenFunctional (const Ref< KeyVal > &)   DenFunctional (StateIn &)   ~DenFunctional () 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. More... virtual void  set_spin_polarized (int i) virtual void  set_compute_potential (int i) virtual int  need_density_gradient () virtual int  need_density_hessian () virtual void  point (const PointInputData &, PointOutputData &)=0 void  gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter, GaussianBasisSet *basis, const double *dmat_a, const double *dmat_b, int ncontrib_, const int *contrib_, int ncontrib_bf_, const int *contrib_bf_, const double *bs_values, const double *bsg_values, const double *bsh_values) double  a0 () const void  fd_point (const PointInputData &, PointOutputData &) int  test (const PointInputData &) int  test () Protected Methods void  do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound) Protected Attributes int  spin_polarized_ int  compute_potential_ double  a0_ Detailed Description An abstract base class for density functionals. Member Function Documentation void sc::DenFunctional::save_data_state (  StateOut &    )  [virtual]   Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from sc::SavableState. Reimplemented in sc::NElFunctional. The documentation for this class was generated from the following file: functional.h