64.2 Moving orbitals to the output set (MOVE)


Moves orbitals orb1.sym1 to orb2.sym2 from the input set to the first vector of symmetry sym3 in the output set which is undefined so far. The first orb3-1 vectors in the output set are skipped regardless of whether they have been defined before or not. If sym2 $>$ sym1, sym3 will run from sym1 to sym2 and the input for sym3 has no effect. If orb1.sym1 is negative, abs(orb1) is the maximum number of orbitals to be moved, starting with orbital 1.sym1, up to orb2.sym2. If orb2.sym2 is negative, abs(orb2) is the maximum number of vectors to be moved, starting at orb1.isym1 up to the last orbital in symmetry sym2.

Orbitals from the input set which have already been moved or added to the output set are generally skipped. If orb1 and orb2 are zero, the whole input set is moved to the output set. In this case the input and output dimensions must be identical. If orb1 is nonzero but orb2 is zero, orb2 is set to the last orbital in symmetry sym2. If sym2=0, sym2 is set to sym1. ioff is an offset in the output vector, relative to the global offset set by OFFSET directive. fac has no effect for move. The elements istart to iend of the input vector are moved. If istart=0 and iend=0, the whole input vector is moved.

The usage of the MOVE directive is most easily understood by looking at the examples given below. See also ADD and EXTRA commands.

molpro@molpro.net 2019-06-18