Difference between revisions of "Castep2nqi.m"
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nqi=castep2nqi(V,Q,I) | nqi=castep2nqi(V,Q,I) | ||
| − | == | + | ==Parameters== |
V - EFG tensor from CASTEP output, a.u. | V - EFG tensor from CASTEP output, a.u. | ||
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==See also== | ==See also== | ||
| − | [[ang2cgsppm.m]], [[eeqq2nqi.m]], [[g2freq.m]], [[hartree2joule.m]] | + | [[ang2cgsppm.m]], [[eeqq2nqi.m]], [[g2freq.m]], [[hartree2joule.m]], [[create.m]], [[anas2mat.m]], [[axrh2mat.m]], [[cgsppm2ang.m]], [[conmat.m]], [[dictum.m]], [[dihedral.m]], [[frac2cart.m]], [[gauss2mhz.m]], [[ham2nqi.m]], [[hz2icm.m]], [[hz2ppm.m]], [[ias2mat.m]], [[mat2axrh.m]], [[mat2ias.m]], [[mhz2gauss.m]], [[mt2hz.m]], [[offsetof.m]], [[ppm2hz.m]], [[spsk2mat.m]], [[tsm2param.m]], [[xyz2dd.m]], [[zfs2mat.m]], [[Kernel_utilities]] |
''Version 2.3, authors: [[Ilya Kuprov]]'' | ''Version 2.3, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:34, 6 June 2026
Converts CASTEP EFG tensor (it is printed in atomic units) to NQI 3x3 tensor in Hz that is required by Spinach.
Syntax
nqi=castep2nqi(V,Q,I)
Parameters
V - EFG tensor from CASTEP output, a.u.
Q - nuclear quadrupole moment, barn
I - nuclear spin quantum number
Outputs
nqi - 3x3 matrix in Hz, ready for input
into create.m function
See also
ang2cgsppm.m, eeqq2nqi.m, g2freq.m, hartree2joule.m, create.m, anas2mat.m, axrh2mat.m, cgsppm2ang.m, conmat.m, dictum.m, dihedral.m, frac2cart.m, gauss2mhz.m, ham2nqi.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2axrh.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, spsk2mat.m, tsm2param.m, xyz2dd.m, zfs2mat.m, Kernel_utilities
Version 2.3, authors: Ilya Kuprov
