mat2axrh.m

Computes axiality and rhombicity of a symmetric 3x3 interaction tensor from the corresponding matrix.

Syntax

    [iso,ax,rh,eigvals]=mat2axrh(M)

Parameters

    M   - a real symmetric 3x3 matrix

Outputs

       iso  - isotropic part of the interaction, defined as
              (xx+yy+zz)/3 in terms of eigenvaues

        ax  - interaction axiality, defined as 2*zz-(xx+yy)
              in terms of eigenvalues

        rh  - interaction rhombicity, defined as (yy-xx) in
              terms of eigenvalues

   eigvals  - interaction tensor eigenvalues in Mehring order

Notes

1. Eigenvalues [xx yy zz] are sorted in Mehring order, that is xx<=yy<=zz.

2. Euler angles are not returned because the transformation in question is ill-defined.

See also

axrh2mat.m, spsk2mat.m, anas2mat.m, mat2sphten.m, sphten2mat.m, ang2cgsppm.m, castep2nqi.m, cgsppm2ang.m, conmat.m, dictum.m, dihedral.m, eeqq2nqi.m, frac2cart.m, g2freq.m, gauss2mhz.m, ham2nqi.m, hartree2joule.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, tsm2param.m, xyz2dd.m, zfs2mat.m, Kernel_utilities

Version 2.1, authors: Ilya Kuprov