sc::EulerMaclaurinRadialIntegrator Class Reference
An implementation of a radial integrator using the Euler-Maclaurin weights and grid points. More...
#include <chemistry/qc/dft/integrator.h>
Inheritance diagram for sc::EulerMaclaurinRadialIntegrator:
Public Member Functions | |
| EulerMaclaurinRadialIntegrator (int i) | |
| EulerMaclaurinRadialIntegrator (const Ref< KeyVal > &) | |
| Constructs a EulerMaclaurinRadialIntegrator from KeyVal input. | |
| EulerMaclaurinRadialIntegrator (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. | |
| int | nr () const |
| The number of quadrature points (redundant since radial_value takes this as a parameter). | |
| double | radial_value (int ir, int nr, double radii, double &multiplier) |
| returns the radius for the quadrature point ir. | |
| void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
Detailed Description
An implementation of a radial integrator using the Euler-Maclaurin weights and grid points.
Constructor & Destructor Documentation
Constructs a EulerMaclaurinRadialIntegrator from KeyVal input.
The nr keyword gives the number of radial integration points. The default is 75.
Member Function Documentation
| void sc::EulerMaclaurinRadialIntegrator::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::RadialIntegrator.
| double sc::EulerMaclaurinRadialIntegrator::radial_value | ( | int | ir, | |
| int | nr, | |||
| double | radii, | |||
| double & | multiplier | |||
| ) | [virtual] |
returns the radius for the quadrature point ir.
multiplier returns the quadrature weight which includes the Jacobian (r^2).
Implements sc::RadialIntegrator.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/dft/integrator.h