ALLS, a generalized crystallographic least squares program

摘要: A new program has been written in FORTRAN for the least-squares refinement of single crystal x-ray diffraction data. The uses same methods to handle symmetry, calculate derivatives, and invert matrix as ORFLS developed at Oak Ridge but includes options block-diagonal refinement, secondary extinction reuse on successive cycles, several input/output improve program's efficiency utility. complete listing detailed instructions its use are included.