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 ()

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. 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. Ref< Wavefunction > wavefunction () const
Returns the wavefunction used for the integration. 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. const double * alpha_vmat () const
Returns the alpha potential integrals. const double * beta_vmat () const
Returns the beta potential integrals. virtual void init (const Ref< Wavefunction > &)
Called before integrate. virtual void done ()
Must be called between calls to init. virtual void integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0, const RefSymmSCMatrix &densb=0, double *nuclear_grad=0)=0
Performs the integration of the given functional using the given alpha and beta density matrices.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object. 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. virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object. virtual 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.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object. const char * class_name () const
Return the name of the object's exact type. int class_version () const
Return the version of the class. virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

Public Member Functions inherited from sc::RefCount
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. int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Protected Attributes

Ref< IntegrationWeight > weight_
Ref< RadialIntegrator > radial_user_
Ref< AngularIntegrator > angular_user_
Ref< AngularIntegrator > *** angular_grid_
Ref< RadialIntegrator > ** radial_grid_

Protected Attributes inherited from sc::DenIntegrator
Ref< Wavefunction > wfn_
Ref< BatchElectronDensity > den_
Ref< ThreadGrp > threadgrp_
Ref< MessageGrp > messagegrp_
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 SavableState * restore_state (StateIn &si)
Restores objects saved with save_state. static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring. static SavableState * dir_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.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

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.

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.

void sc::RadialAngularIntegrator::print (std::ostream & = ExEnv::out0()) const [virtual]

Print the object.

Reimplemented from sc::DescribedClass.

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.