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...") |
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| − | 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== | |
| − | + | nqi=castep2nqi(V,Q,I) | |
| + | |||
| + | ==Arguments== | ||
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 | ||
| + | |||
| + | ==Notes== | ||
| + | Further notes on good and bad practices. | ||
| + | |||
| + | ==See also== | ||
| + | [[ang2cgsppm.m]], [[eeqq2nqi.m]], [[g2freq.m]], [[hartree2joule.m]] | ||
| − | |||
| − | + | ''Version 2.3, authors: [[Ilya Kuprov]]'' | |
Revision as of 18:38, 26 December 2018
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)
Arguments
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
Notes
Further notes on good and bad practices.
See also
ang2cgsppm.m, eeqq2nqi.m, g2freq.m, hartree2joule.m
Version 2.3, authors: Ilya Kuprov
