#include <functional.h>
Inheritance diagram for sc::DenFunctional:
Public Member Functions | |
DenFunctional (const Ref< KeyVal > &) | |
DenFunctional (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. | |
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) |
virtual double | a0 () const |
Returns the fraction of Hartee-Fock exchange to be included. | |
void | fd_point (const PointInputData &, PointOutputData &) |
int | test (const PointInputData &) |
int | test () |
Protected Member Functions | |
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_ |
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, sc::SumDenFunctional, sc::StdDenFunctional, sc::LSDACFunctional, sc::PBECFunctional, sc::PW91CFunctional, sc::P86CFunctional, sc::SlaterXFunctional, sc::VWNLCFunctional, sc::VWN1LCFunctional, sc::VWN2LCFunctional, sc::VWN3LCFunctional, sc::VWN4LCFunctional, sc::VWN5LCFunctional, sc::PW92LCFunctional, sc::PZ81LCFunctional, sc::XalphaFunctional, sc::Becke88XFunctional, sc::LYPCFunctional, sc::PW86XFunctional, sc::PBEXFunctional, sc::PW91XFunctional, sc::mPW91XFunctional, and sc::G96XFunctional.