Difference between revisions of "Castep2nqi.m"
(Created page with "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...") |
(Update function See also links and function index membership) |
||
| (4 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
| − | Converts CASTEP EFG tensor (it is printed in atomic units) to NQI 3x3 tensor in Hz that is required by Spinach. | + | {{DISPLAYTITLE:castep2nqi.m}} __NOTOC__ |
| + | Converts CASTEP EFG tensor (it is printed in atomic units) to NQI 3x3 tensor in Hz that is required by ''Spinach''. | ||
| − | + | ==Syntax== | |
| − | Parameters | + | nqi=castep2nqi(V,Q,I) |
| + | |||
| + | ==Parameters== | ||
V - EFG tensor from CASTEP output, a.u. | 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]]'' | |
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
