#include <grid_atomic.h>
Public Member Functions | |
RadialSchemeLMG (const GridGenMolInfo &ggmi_) | |
virtual void | init (int myNumber, int charge, real threshold) |
Initializes the LMG radial grid generator for given atom charge and acceptable error threshold. | |
virtual void | generate (real *r, real *w) |
Generates grid point positions and associated weights using LMG method. | |
virtual | ~RadialSchemeLMG () |
Private Attributes | |
const GridGenMolInfo & | ggmi |
int * | nucorb |
real(* | aa )[2] |
int | maxL |
real | rl |
real | grdc |
real | h |
real | eph |
RadialSchemeLMG::RadialSchemeLMG | ( | const GridGenMolInfo & | ggmi_ | ) | [explicit] |
References aa, GridGenMolInfo::getExps(), ggmi, maxL, and nucorb.
Generates grid point positions and associated weights using LMG method.
Implements RadialScheme.
References eph, grdc, RadialScheme::gridSize, h, and rl.
void RadialSchemeLMG::init | ( | int | myNumber, | |
int | charge, | |||
real | thrl | |||
) | [virtual] |
Initializes the LMG radial grid generator for given atom charge and acceptable error threshold.
Implements RadialScheme.
References aa, diserr(), eph, grdc, RadialScheme::gridSize, h, maxL, nucorb, outerr(), rl, template_blas_exp(), and template_blas_log().
real(* RadialSchemeLMG::aa)[2] [private] |
Referenced by init(), RadialSchemeLMG(), and ~RadialSchemeLMG().
real RadialSchemeLMG::eph [private] |
Referenced by generate(), and init().
const GridGenMolInfo& RadialSchemeLMG::ggmi [private] |
Referenced by RadialSchemeLMG().
real RadialSchemeLMG::grdc [private] |
Referenced by generate(), and init().
real RadialSchemeLMG::h [private] |
Referenced by generate(), and init().
int RadialSchemeLMG::maxL [private] |
Referenced by init(), and RadialSchemeLMG().
int* RadialSchemeLMG::nucorb [private] |
Referenced by init(), RadialSchemeLMG(), and ~RadialSchemeLMG().
real RadialSchemeLMG::rl [private] |
Referenced by generate(), and init().