Symmetry related data.
nogr
The number of symmetry operators in the point group used in the calculation. NB, for the special cases of infinite symmetries, only the operators corresponding to finite elements are counted. Therefore, ATOM has nogr=1 (only the unit operator); C(LIN) has nogr=1, D(LIN) has nogr=2.
faith
An array that stores all the (3,3) symmetry operator matrices in the real space representation
nsetat
The number of sets of symmetry equivalent atoms under the used symmetry
napp
An array that stores for each atom the number of the symmetry set it belongs to
notyps
An array that stores for each set of symmetry equivalent atoms, the atom type to which the set belongs
noat
Map between the normal list of atoms and the symmetry sets. When you loop over the symmetry sets and, inside, loop over the atoms in each set, you thereby run over the index of noat(). The value points to the position of that atom in the original (not set-ordered) list.
ntr
An array (nogr,nnuc) that stores for the each atom A and each symmetry operator R, the atom onto with A is mapped by R. The row index runs over all symmetry operators, the column index over the atoms.
npeq
The number of symmetry unique pairs of atoms
jjsym
An array that runs over the npeq sets of symmetry equivalent atom pairs. Its value gives for the indicated set the index of a (c.f. the first) atom pair in that set.
jasym
An array that runs over the npeq sets of equivalent atom pairs. Its value gives for the indicated the set the number of pairs in that set.
ja1ok
An array (1:npeq), with values 0 or 1. 1=the pair density can be fitted using A1 fit functions only. 0=all fit functions (on the involved atoms) are to be used. The value 1 may arise because of symmetry properties, or because the distance between the atoms is so large that the inaccuracy from using only A1 fit functions can be neglected.
ntr_setat
A condensed variety of array ntr: the columns are not the atoms, but the nsetat sets of symmetry equivalent atoms. The value is the index of the atom, onto which a representative (c.f. the first) atom of the indicated symmetry set is mapped by the given symmetry operator.
igr
A code that fixes, together with nogr and ngr, the point group symmetry. See the header of routine adf/maisya for a list
ngr
One of the code components that fix the symmetry group. See routine adf/maisya
grouplabel
Schönfliess symbol as used in ADF
nsym
The number of symmetry representation (including subspecies) used in the calculation.
norb
For each of the nsym representations the number of basis function combinations (SFOs) that belong to it.
nfcn
For each of the nsym representations the number of primitive atom centered basis functions that participate in the representation.
ncbs
For each of the nsym representations the number of core orthogonalization functions that participate in the representation.
jsyml
For each of the nsym representations: if it belongs to a one-dimensional irrep, the value is 1, otherwise: for the first subspecies in the irrep the value is the dimension of the irrep, for the other subspecies in the same irrep the value is 0
symlab
For each of the nsym representations the label (string) of the representation
norboc
An array (-2:2,nsym). The column runs over the symmetry representations. The positive row indices (1,2) specify for spin-A and spin-B (the latter only if the calculation is spin-unrestricted), the highest non-empty orbital. The negative indices (-1,-2) specify for spin-A and spin-B (if the unrestricted fragment option is used) the total number of non-empty SFOs. The zero row index specifies the number of non-empty SFOs, before applying any fragment occupation changes.
