MPQC  3.0.0-alpha
sc::RadialAngularIntegrator Class Reference

An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. More...

#include <chemistry/qc/dft/integrator.h>

Inheritance diagram for sc::RadialAngularIntegrator:
sc::DenIntegrator sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 RadialAngularIntegrator (const Ref< KeyVal > &)
 Construct a RadialAngularIntegrator from KeyVal input. More...
 
 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. More...
 
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. More...
 
void print (std::ostream &=ExEnv::out0()) const
 Print the object.
 
AngularIntegratorget_angular_grid (double radius, double atomic_radius, int charge, int deriv_order)
 
RadialIntegratorget_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< IntegrationWeightweight ()
 
- Public Member Functions inherited from sc::DenIntegrator
 DenIntegrator ()
 Construct a new DenIntegrator.
 
 DenIntegrator (const Ref< KeyVal > &)
 Construct a new DenIntegrator given the KeyVal input.
 
 DenIntegrator (StateIn &)
 Construct a new DenIntegrator given the StateIn data.
 
const Ref< GaussianBasisSet > & basis () const
 Returns the basis set used for the density.
 
const Ref< Integral > & integral () const
 Returns the integral object that defines the basis function ordering, etc.
 
double value () const
 Returns the result of the integration.
 
void set_accuracy (double a)
 Sets the accuracy to use in the integration.
 
double get_accuracy (void)
 
void set_compute_potential_integrals (int)
 Call with non zero if the potential integrals are to be computed. More...
 
const double * alpha_vmat () const
 Returns the alpha potential integrals. More...
 
const double * beta_vmat () const
 Returns the beta potential integrals. More...
 
virtual void init (const Ref< Wavefunction > &)
 Calls the overloaded init routine with a GaussianBasisSet and a Integral object extracted from the given Wavefunction object.
 
virtual void init (const Ref< GaussianBasisSet > &, const Ref< Integral > &)
 Called before integrate. More...
 
virtual void done ()
 Must be called between calls to init.
 
bool spin_polarized () const
 Return true if the densities are spin polarized.
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
void save_object_state (StateOut &)
 This can be used for saving state when the exact type of the object is known for both the save and the restore. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
int lock_ptr () const
 Lock this object.
 
int unlock_ptr () const
 Unlock this object.
 
void use_locks (bool inVal)
 start and stop using locks on this object
 
refcount_t nreference () const
 Return the reference count.
 
refcount_t reference ()
 Increment the reference count and return the new count.
 
refcount_t dereference ()
 Decrement the reference count and return the new count.
 
int managed () const
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

Protected Attributes

Ref< IntegrationWeightweight_
 
Ref< RadialIntegratorradial_user_
 
Ref< AngularIntegratorangular_user_
 
Ref< AngularIntegrator > *** angular_grid_
 
Ref< RadialIntegrator > ** radial_grid_
 
- Protected Attributes inherited from sc::DenIntegrator
Ref< GaussianBasisSetbasis_
 
Ref< Integralintegral_
 
Ref< BatchElectronDensityden_
 
Ref< ThreadGrpthreadgrp_
 
Ref< MessageGrpmessagegrp_
 
double value_
 
double accuracy_
 
double * alpha_vmat_
 
double * beta_vmat_
 
int spin_polarized_
 
int need_density_
 
double density_
 
int nbasis_
 
int nshell_
 
int n_integration_center_
 
int natom_
 
int compute_potential_integrals_
 
int linear_scaling_
 
int use_dmat_bound_
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- Protected Member Functions inherited from sc::DenIntegrator
void init_integration (const Ref< DenFunctional > &func, const RefSymmSCMatrix &densa, const RefSymmSCMatrix &densb, double *nuclear_gradient)
 
void done_integration ()
 
void init_object ()
 
- Protected Member Functions inherited from sc::SavableState
 SavableState (const SavableState &)
 
 SavableState (StateIn &)
 Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.

Constructor & Destructor Documentation

◆ RadialAngularIntegrator()

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.

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.

Member Function Documentation

◆ integrate()

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.

Implements sc::DenIntegrator.

◆ save_data_state()

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.


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:10 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.