MPQC
2.3.1
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An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. More...
#include <integrator.h>
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 () |
Protected Attributes | |
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.
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.
grid
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
.
dynamic
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.
prune_grid
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.
radial
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.
angular
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.
weight
Specifies the IntegrationWeight object. The default is BeckeIntegrationWeight.
void sc::RadialAngularIntegrator::integrate | ( | const Ref< DenFunctional > & | , |
const RefSymmSCMatrix & | densa = 0 , |
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const RefSymmSCMatrix & | densb = 0 , |
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double * | nuclear_grad = 0 |
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) | [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.
Implements sc::DenIntegrator.
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.