sc::DenIntegrator Class Referenceabstract
An abstract base class for integrating the electron density. More...
#include <chemistry/qc/dft/integrator.h>
Inheritance diagram for sc::DenIntegrator:
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. More... | |
| 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. | |
| 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. More... | |
| bool | spin_polarized () const |
| Return true if the densities are spin polarized. | |
 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. 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 &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_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. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Ref< DescribedClass > | ref () |
| 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 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. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Ref< GaussianBasisSet > | basis_ |
| Ref< Integral > | integral_ |
| 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. More... | |
| 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
◆ alpha_vmat()
|
inline |
Returns the alpha potential integrals.
Stored as the lower triangular, row-major format.
◆ beta_vmat()
|
inline |
Returns the beta potential integrals.
Stored as the lower triangular, row-major format.
◆ init()
|
virtual |
Called before integrate.
Does not need to be called again unless the geometry changes or done is called.
◆ integrate()
|
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.
◆ save_data_state()
|
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.
◆ set_compute_potential_integrals()
| 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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/dft/integrator.h