#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) |
| double | a0 () const |
| 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_ |
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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 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.
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