Section ETS

Technical data used in the ets procedure.

nff

Size of array ncspt (next)

ncspt

Pointer array to find, for each atom type, the first element corresponding to that atom type's section in the arrays ncsett, alfcst, and cfcset, see below

ncs

Size of the matrices ncsett, alfcst, and cfcset, see below

ncsett

Build a list of products of core orbital expansion functions, taking only the one-center products and looping over the atom types (not the atoms). ncsett stores the powers of the radial variable r for the products (from the main quantum numbers, one subtracted). A product of a 1s and a 2p yields ncsett()=1

alfcst

Similar as ncsett: the sum of the exponential decay factors of the factor functions

cfcset

The density matrix corresponding build from the frozen core orbitals (all atom types, but no copies for the distinct atoms of a type), in the representation of the core orbital expansion functions. Stored are, per atom and per l-value (0..3) the upper-triangles of the corresponding density matrices, one after the other, all in cfcset

nnuc

The number of (non-dummy) nuclei

qcore

For each atom the number of electrons summed over its core orbitals, resulting from analytical integration of the core orbital expansions in STO core expansion functions.