An implementation of a Lebedev angular integrator. More...
#include <chemistry/qc/dft/integrator.h>
Public Member Functions | |
| LebedevLaikovIntegrator (const Ref< KeyVal > &) | |
| Construct a LebedevLaikovIntegrator using the given KeyVal input. | |
| LebedevLaikovIntegrator (StateIn &) | |
| LebedevLaikovIntegrator (int) | |
| 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. | |
| int | nw (void) const |
| int | num_angular_points (double r_value, int ir) |
| double | angular_point_cartesian (int iangular, double r, SCVector3 &integration_point) const |
| void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
 Public Member Functions inherited from sc::AngularIntegrator | |
| AngularIntegrator (const Ref< KeyVal > &) | |
| AngularIntegrator (StateIn &) | |
| 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. | |
| 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. | |
| 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< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. | |
| 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. | |
| 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 |
| Return 1 if the object is managed. Otherwise return 0. | |
Protected Member Functions | |
| void | init (int n) |
| 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 | |
| int | npoint_ |
| double * | x_ |
| double * | y_ |
| double * | z_ |
| double * | w_ |
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 implementation of a Lebedev angular integrator.
It uses code written by Dr. Dmitri N. Laikov.
This can generate grids with the following numbers of points: 6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 386, 434, 482, 530, 590, 650, 698, 770, 830, 890, 974, 1046, 1118, 1202, 1274, 1358, 1454, 1538, 1622, 1730, 1814, 1910, 2030, 2126, 2222, 2354, 2450, 2558, 2702, 2810, 2930, 3074, 3182, 3314, 3470, 3590, 3722, 3890, 4010, 4154, 4334, 4466, 4610, 4802, 4934, 5090, 5294, 5438, 5606, and 5810.
V.I. Lebedev, and D.N. Laikov "A quadrature formula for the sphere of the 131st algebraic order of accuracy" Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
V.I. Lebedev "A quadrature formula for the sphere of 59th algebraic order of accuracy" Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
V.I. Lebedev, and A.L. Skorokhodov "Quadrature formulas of orders 41, 47, and 53 for the sphere" Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
V.I. Lebedev "Spherical quadrature formulas exact to orders 25-29" Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
V.I. Lebedev "Quadratures on a sphere" Computational Mathematics and Mathematical Physics, Vol. 16, 1976, pp. 10-24.
V.I. Lebedev "Values of the nodes and weights of ninth to seventeenth order Gauss-Markov quadrature formulae invariant under the octahedron group with inversion" Computational Mathematics and Mathematical Physics, Vol. 15, 1975, pp. 44-51.
Constructor & Destructor Documentation
◆ LebedevLaikovIntegrator()
Construct a LebedevLaikovIntegrator using the given KeyVal input.
The n keyword gives the number of angular points. The default is 302.
Member Function Documentation
◆ angular_point_cartesian()
|
virtual |
Implements sc::AngularIntegrator.
◆ num_angular_points()
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virtual |
Implements sc::AngularIntegrator.
◆ nw()
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virtual |
Implements sc::AngularIntegrator.
◆ print()
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virtual |
Print the object.
Reimplemented from sc::DescribedClass.
◆ save_data_state()
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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::AngularIntegrator.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/dft/integrator.h