#include <functional.h>
Inheritance diagram for DenFunctional
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_ |
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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 SavableState. Reimplemented in NElFunctional, SumDenFunctional, StdDenFunctional, LSDACFunctional, PBECFunctional, PW91CFunctional, P86CFunctional, SlaterXFunctional, VWNLCFunctional, VWN1LCFunctional, VWN2LCFunctional, VWN3LCFunctional, VWN4LCFunctional, VWN5LCFunctional, PW92LCFunctional, PZ81LCFunctional, XalphaFunctional, Becke88XFunctional, LYPCFunctional, PW86XFunctional, PBEXFunctional, PW91XFunctional, mPW91XFunctional, and G96XFunctional. |