SPRING K: Difference between revisions
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\tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; | \tilde{V}(\xi_1,\dots,\xi_{M_8}) = \sum_{\mu=1}^{M}\frac{1}{2}\kappa_{\mu} (\xi_{\mu}(q)-\xi_{0\mu})^2 \; | ||
</math> | </math> | ||
where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}}-file by setting the status to 8. | where the sum runs over all (<math>M_8</math>) coordinates the potential acts upon (<math>\xi_{\mu}(q)</math>), which are defined in the {{FILE|ICONST}}-file by setting the <code>status</code> to 8. | ||
The units of <math>\kappa_{\mu} are <math>eV/uc</math> where <math>uc</math> units of coordinate the potential acts upon (e.g., <math>{\AA}</math> for coordinates with <code>flag</code> R, <math>rad.</math> for coordinates with <code>flag</code> A, dimensionless for coordinates with <code>flag</code> W, etc...) | |||
The number of items defined via {{TAG|SPRING_K}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | The number of items defined via {{TAG|SPRING_K}} must be equal to <math>M_8</math>, otherwise the calculation terminates with an error message. | ||
Revision as of 08:20, 11 April 2023
SPRING_K = [real (array)]
Description: The parameter SPRING_K defines force constants ( for the harmonic bias of the following form:
where the sum runs over all () coordinates the potential acts upon (), which are defined in the ICONST-file by setting the status to 8.
The units of where units of coordinate the potential acts upon (e.g., for coordinates with flag R, for coordinates with flag A, dimensionless for coordinates with flag W, etc...)
The number of items defined via SPRING_K must be equal to , otherwise the calculation terminates with an error message.