Public Member Functions
RadialAngularIntegrator (const Ref< KeyVal > &)
Construct a RadialAngularIntegrator from KeyVal input.
RadialAngularIntegrator (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 integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0, const RefSymmSCMatrix &densb=0, double *nuclear_gradient=0)
Performs the integration of the given functional using the given alpha and beta density matrices.
void print (std::ostream &=ExEnv::out0()) const
Print the object.
AngularIntegrator * get_angular_grid (double radius, double atomic_radius, int charge, int deriv_order)
RadialIntegrator * get_radial_grid (int charge, int deriv_order)
void init_default_grids (void)
int angular_grid_offset (int i)
void set_grids (void)
int get_atomic_row (int i)
void init_parameters (void)
void init_parameters (const Ref< KeyVal > &keyval)
void init_pruning_coefficients (const Ref< KeyVal > &keyval)
void init_pruning_coefficients (void)
void init_alpha_coefficients (void)
int select_dynamic_grid (void)
Ref< IntegrationWeight > weight ()
Ref< IntegrationWeight > weight_
Ref< RadialIntegrator > radial_user_
Ref< AngularIntegrator > angular_user_
Ref< AngularIntegrator > *** angular_grid_
Ref< RadialIntegrator > ** radial_grid_
An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.
Constructor & Destructor Documentation
sc::RadialAngularIntegrator::RadialAngularIntegrator (const Ref< KeyVal > &)
Construct a RadialAngularIntegrator from KeyVal input. The accepted keyword are listed below. The most important keyword is grid. The dynamic and prune_grid options may be of occassional interest.
- Specifies the fineness of the grid. Possible values are xcoarse, coarse, medium, fine, xfine, and ultrafine, in order of increasing accuracy and cost. The default is fine.
- This gives a boolean value that, if true, will cause the grids to start out coarse, and approach the requested grid value as more accuracy is required, when the calculation is close to convergence. The default is true.
- This gives a boolean value that, if true, will cause more course angular grids to be used near nuclei. The default is true. When this is true, further control over pruning can be obtained with the angular_points and alpha_coeffs keywords.
- Specifies the RadialIntegrator object. If this is given, then specifying the grid and dynamic keywords will not affect the radial grid. The default is controlled by other options, but is always one of several EulerMaclaurinRadialIntegrator objects.
- Specifies the AngularIntegrator object. If this is given, then specifying the grid, prune_grid, and dynamic keywords will not affect the angular grid. The default is controlled by other options, but is always one of several LebedevLaikovIntegrator objects.
- Specifies the IntegrationWeight object. The default is BeckeIntegrationWeight.
Member Function Documentation
void sc::RadialAngularIntegrator::integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix & densa = 0, const RefSymmSCMatrix & densb = 0, double * nuclear_grad = 0) [virtual]
Performs the integration of the given functional using the given alpha and beta density matrices. The nuclear derivative contribution is placed in nuclear_grad, if it is non-null.
void sc::RadialAngularIntegrator::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::DenIntegrator.
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