sc_DenIntegrator - Man Page

An abstract base class for integrating the electron density.

Synopsis

#include <integrator.h>

Inherits sc::SavableState.

Inherited by sc::RadialAngularIntegrator.

Public Member Functions

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 Member Functions

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 &)

Protected Attributes

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)

Detailed Description

An abstract base class for integrating the electron density.

Member Function Documentation

const double * sc::DenIntegrator::alpha_vmat () const [inline]

Returns the alpha potential integrals. Stored as the lower triangular, row-major format.

const double * sc::DenIntegrator::beta_vmat () const [inline]

Returns the beta potential integrals. Stored as the lower triangular, row-major format.

virtual void sc::DenIntegrator::init (const Ref< Wavefunction > &) [virtual]

Called before integrate. Does not need to be called again unless the geometry changes or done is called.

virtual void sc::DenIntegrator::integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix & densa = 0, const RefSymmSCMatrix & densb = 0, double * nuclear_grad = 0) [pure 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.

Implemented in sc::RadialAngularIntegrator.

void sc::DenIntegrator::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::SavableState.

Reimplemented in sc::RadialAngularIntegrator.

void sc::DenIntegrator::set_compute_potential_integrals (int)

Call with non zero if the potential integrals are to be computed. They can be returned with the vmat() member.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC