Section Basis

Information about the (valence) basis set

nbset

The total number of basis 'sets', where a 'set' here means a Cartesian function set (3 for a p-type function, 6 for a d-type function, and so on), given by an entry in the 'list-of-basis-functions' in the data base file.

nbaspt

Cumulative number of basis sets (see previous variable, for 'set'), on a per atom type basis. Only non-dummy atoms (type) are considered. nbaspt(k) is 1+nr-of-basis sets up to, but not including atom type #k

nqbas

Main quantum number of each basis set. A 1s function has nqbas()=1

lqbas

Angular momentum quantum number of each basis set. The current implementation of ADF supports only l, p, d, and f basis functions, so the allowed lqbas values are 0, 1, 2, and 3

alfbas

The exponential decay parameters of the STO functions in the basis set

basnrm

Normalization coefficients for the basis sets

naos

The total number of basis functions, counting all Cartesian polynomials and all copies of the functions on the atoms of the pertaining atom type

nbos

The total number of Cartesian basis functions, not counting the copies of the functions on the different atoms of the atom type: the functions are defined per atom type and are (for nbos) counted only once.
The next few variables relate to lists of basis functions that run from 1 to nbos: all the Cartesian polynomials, but counting the function only once per atom type. Essentially, this means counting all functions with distinct characteristics (apart from their geometrical center).

nbptr

Index array of the nbos functions, where the entries are the cumulative numbers of functions (+1) up to, but not including the atom type. The size of the array is (ntyp+1): one plus the number of (non-dummy) atom types.

kx

Powers of x of the nbos Cartesian STO basis functions

ky

Powers of y of the nbos Cartesian STO basis functions

kz

Powers of z of the nbos Cartesian STO basis functions

kr

Powers of r of the nbos Cartesian STO basis functions

alf

Exponential decay factors of the nbos Cartesian STO basis functions

bnorm

Normalization factors for the nbos Cartesian STO basis functions

nprta

Consider a list of all (naos) Cartesian STO basis functions, including copies of the functions on all atoms of the same atom type. Build that list by first taking all true valence functions on all atoms (loop over atom types, inner loops over atoms, inner loop over basis sets of the atom type, inner loop over Cartesian polynomials for the function set), then all auxiliary core-orthogonalization functions (similar loop structure). nprta(i) gives the index in that list of function #i, where i corresponds to a similar list of all naos functions in which the core and valence subsets are not separated.

norde

An array that runs over the non-dummy atom types. Each element gives the maximum of the main quantum number for all STO basis and fit functions corresponding to that atom type.

lorde

As norde, but lorde applies to the angular momentum quantum numbers.