ergo
grid_atomic.cc File Reference

Implements radial grid generators. More...

#include <cmath>
#include <stdio.h>
#include <stdlib.h>
#include "grid_atomic.h"

Functions

static real diserr (int l, real rd)
 diserr() provides grid spacing h for given angular momentum L and discretization error RD Based on eqs.
static real outerr (real al, int l, real rd)
 outerr() provides outer grid point for given angular momentum L outer exponent AL and discretization error RD

Variables

const real BraggRadii []
 vector of atoms' Bragg radii.
const unsigned BraggSize = sizeof(BraggRadii)/sizeof(BraggRadii[0])
 Number of defined elements in BraggRadii array.

Detailed Description

Implements radial grid generators.


Function Documentation

static real diserr ( int  l,
real  rd 
)
static

diserr() provides grid spacing h for given angular momentum L and discretization error RD Based on eqs.

(17) and (18) of R. Lindh, P.-Aa. Malmqvist and L. Gagliardi * "Molecular integrals by numerical quadrature", * Theor. Chem. Acc. 106 (2001) 178-187

The array CF(4,L) contains coefficients of a 3rd order polynomial fit to provide start values for the determination of H by a Newton-Raphson search.

Based on Fortran-77 code by T. Saue July 2002 This code DOES need double precision or precision dependent ACC factor.

Referenced by RadialSchemeLMG::init().

static real outerr ( real  al,
int  l,
real  rd 
)
static

outerr() provides outer grid point for given angular momentum L outer exponent AL and discretization error RD

Based on eq. (19) of R. Lindh, P.-Aa. Malmqvist and L. Gagliardi "Molecular integrals by numerical quadrature", Theor. Chem. Acc. 106 (2001) 178-187

The variable U = AL*R*R is found by a Newton-Raphson search. Based on a F77 code by T. Saue July 2002

Referenced by RadialSchemeLMG::init().


Variable Documentation

const real BraggRadii[]

vector of atoms' Bragg radii.

It is indexed by atomic number.

Referenced by BoxPartitioner::prepare(), and RadialGrid::setAngularFixed().

const unsigned BraggSize = sizeof(BraggRadii)/sizeof(BraggRadii[0])

Number of defined elements in BraggRadii array.

Referenced by BoxPartitioner::prepare().