Section Symmetry

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.