Difference between revisions of "Mat2axrh.m"
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| − | {{DISPLAYTITLE:mat2axrh.m}} | + | {{DISPLAYTITLE:mat2axrh.m}} __NOTOC__ |
Computes axiality and rhombicity of a symmetric 3x3 interaction tensor from the corresponding matrix. | Computes axiality and rhombicity of a symmetric 3x3 interaction tensor from the corresponding matrix. | ||
==Syntax== | ==Syntax== | ||
| − | [iso,ax,rh]=mat2axrh(M) | + | [iso,ax,rh,eigvals]=mat2axrh(M) |
| − | == | + | ==Parameters== |
M - a real symmetric 3x3 matrix | M - a real symmetric 3x3 matrix | ||
| Line 15: | Line 15: | ||
(xx+yy+zz)/3 in terms of eigenvaues | (xx+yy+zz)/3 in terms of eigenvaues | ||
| − | ax - interaction axiality, defined as zz-(xx+yy) | + | ax - interaction axiality, defined as 2*zz-(xx+yy) |
in terms of eigenvalues | in terms of eigenvalues | ||
| − | rh - interaction rhombicity, defined as (xx | + | rh - interaction rhombicity, defined as (yy-xx) in |
terms of eigenvalues | terms of eigenvalues | ||
| + | |||
| + | eigvals - interaction tensor eigenvalues in Mehring order | ||
==Notes== | ==Notes== | ||
| Line 27: | Line 29: | ||
==See also== | ==See also== | ||
| − | [[axrh2mat.m]], [[spsk2mat.m]], [[anas2mat.m]], [[mat2sphten.m]], [[sphten2mat.m]] | + | [[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]]'' | ''Version 2.1, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 07:03, 30 August 2026
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
