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sc::RadialAngularIntegrator(3) MPQC sc::RadialAngularIntegrator(3) NAME sc::RadialAngularIntegrator - An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. SYNOPSIS #include <integrator.h> Inherits sc::DenIntegrator. 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 &) Detailed Description An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. Constructor & Destructor Documentation 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 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. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::RadialAngularIntegrator(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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