ergo
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#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. More... | |
virtual void | generate (real *r, real *w) |
Generates grid point positions and associated weights using LMG method. More... | |
virtual | ~RadialSchemeLMG () |
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RadialScheme (const char *n) | |
int | size () const |
virtual | ~RadialScheme () |
Private Attributes | |
const GridGenMolInfo & | ggmi |
int * | nucorb |
real(* | aa )[2] |
int | maxL |
real | rl |
real | grdc |
real | h |
real | eph |
Additional Inherited Members | |
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const char * | name |
int | gridSize |
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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.
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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().
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private |
Referenced by init(), RadialSchemeLMG(), and ~RadialSchemeLMG().
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private |
Referenced by generate(), and init().
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private |
Referenced by RadialSchemeLMG().
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private |
Referenced by generate(), and init().
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private |
Referenced by generate(), and init().
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private |
Referenced by init(), and RadialSchemeLMG().
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private |
Referenced by init(), RadialSchemeLMG(), and ~RadialSchemeLMG().
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private |
Referenced by generate(), and init().