Difference between revisions of "Eeqq2nqi.m"
(Sync syntax/arguments/outputs with current Spinach source) |
(Restore pre-bulk-edit wiki content) |
||
| Line 1: | Line 1: | ||
| − | {{DISPLAYTITLE:eeqq2nqi.m}} | + | {{DISPLAYTITLE:eeqq2nqi.m}} |
| − | |||
Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz. | Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz. | ||
==Syntax== | ==Syntax== | ||
| − | Q=eeqq2nqi(C_q,eta_q,I, | + | Q=eeqq2nqi(C_q,eta_q,I,euler_angles) |
==Arguments== | ==Arguments== | ||
| − | C_q - quadrupolar coupling constant e^2*q*Q/h | + | C_q - quadrupolar coupling constant e^2*q*Q/h |
in Hz | in Hz | ||
| Line 22: | Line 21: | ||
==Outputs== | ==Outputs== | ||
| − | Q - quadrupolar coupling tensor as a 3x3 | + | Q - quadrupolar coupling tensor as a 3x3 |
matrix in Hz | matrix in Hz | ||
==Examples== | ==Examples== | ||
| − | |||
Most quadrupolar NMR examples in examples/nmr_solids and examples/optimal_control make use of this function. | Most quadrupolar NMR examples in examples/nmr_solids and examples/optimal_control make use of this function. | ||
==Notes== | ==Notes== | ||
| − | |||
We do not recommend storing quadrupolar tensors in Cq/eta_q format - the 3x3 matrix is always better. This function is provided for historical compatibility reasons. | We do not recommend storing quadrupolar tensors in Cq/eta_q format - the 3x3 matrix is always better. This function is provided for historical compatibility reasons. | ||
==See also== | ==See also== | ||
| − | |||
[[rlx_nqi.m]], [[castep2nqi.m]], [[zfs2mat.m]], [[anas2mat.m]] | [[rlx_nqi.m]], [[castep2nqi.m]], [[zfs2mat.m]], [[anas2mat.m]] | ||
''Version 2.2, authors: [[Ilya Kuprov]]'' | ''Version 2.2, authors: [[Ilya Kuprov]]'' | ||
Revision as of 15:48, 5 April 2026
Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz.
Contents
Syntax
Q=eeqq2nqi(C_q,eta_q,I,euler_angles)
Arguments
C_q - quadrupolar coupling constant e^2*q*Q/h
in Hz
eta_q - quadrupolar tensor asymmetry parameter
I - spin quantum number
euler_angles - vector of three Euler angles in radians,
giving the orientation of the principal
axis frame relative to the lab frame.
Outputs
Q - quadrupolar coupling tensor as a 3x3
matrix in Hz
Examples
Most quadrupolar NMR examples in examples/nmr_solids and examples/optimal_control make use of this function.
Notes
We do not recommend storing quadrupolar tensors in Cq/eta_q format - the 3x3 matrix is always better. This function is provided for historical compatibility reasons.
See also
rlx_nqi.m, castep2nqi.m, zfs2mat.m, anas2mat.m
Version 2.2, authors: Ilya Kuprov
