Sections Atyp n X

Each such section contains the (core- and possibly also valence-) radial density and potential of one particular atom type. X is the atom type label and n is an index running over all atom types in the calculation. The list of all atom types is printed on standard output in the early geometry section.

The radial densities and potentials may be represented as simple tables - a sequence of values for r, the distance to the nucleus, and the corresponding density or potential - or as a piecewise expansion in Chebyshev polynomials over a sequence of intervals (r1,r2).

The core density and potential have been constructed from the Frozen Core orbitals, which are defined in the section Core. If a TAPE12 (corepotentials) file has been attached to the calculation the core data is read off from that TAPE12 and stored also.

rx val

Maximum r-value for which the valence density is non-negligible

nrint val

Number of intervals for piecewise expansion of the valence density in Chebyshev polynomials

rup val

Arrays (1..nrint) of upper bounds of the intervals. The lower bound of the first interval is zero

ncheb val

Array (1..nrint) with the number of expansion coefficients for each interval

ccheb val

Coefficients of the expansion. All coefficients, for all intervals, are stored contiguously in one linear array. The parts pertaining to a particular interval are determined by using the arrays ncheb()

nrad

Number of points used in the direct tabular representation of the atomic densities and potentials

rmin

The first r-value of the table: the radial grid is defined by a first value (rmin), a constant multiplication factor defining rk+1 w.r.t. rk (rfac, see next), and the total nr of points (nrad).

rfac

The multiplication factor of the radial grid

valence den

The valence density, in a table of nrad values.

valence pot

Similar for the Coulomb potential of the density, including a nuclear term Q/r, such that the long-range monopole term in the potential is zero

qval

The number of electrons contained in the valence density

rx core

Maximum r-value for which the core density is non-negligible

nrint core

Number of intervals for piecewise expansion of the core density in Chebyshev polynomials

rup core

Arrays (1..nrint) of upper bounds of the intervals. The lower bound of the first interval is zero

ncheb core

Array (1..nrint) with the number of expansion coefficients for each interval

ccheb core

Coefficients of the expansion. All coefficients, for all intervals, are stored contiguously in one linear array. The parts pertaining to a particular interval are determined by using the arrays ncheb()

qcore

The number of electrons contained in the core density

core den

The core density, in a table of nrad values.

core pot

Similar for the Coulomb potential of the density, including a nuclear term Q/r, such that the long-range monopole term in the potential is zero