ergo
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Implements radial grid generators. More...
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. More... | |
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 More... | |
Variables | |
const real | BraggRadii [] |
vector of atoms' Bragg radii. More... | |
const unsigned | BraggSize = sizeof(BraggRadii)/sizeof(BraggRadii[0]) |
Number of defined elements in BraggRadii array. More... | |
Implements radial grid generators.
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.
References template_blas_exp(), template_blas_fabs(), and template_blas_log().
Referenced by RadialSchemeLMG::init().
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
References template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by RadialSchemeLMG::init().
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().