FBIAS R0: Difference between revisions
(Created page with "{{DISPLAYTITLE:FBIAS_R0}} {{TAGDEF|FBIAS_R0|[real (array)]}} Description: The parameter {{TAG|FBIAS_R0}} defines the half-step position (<math>\xi_{0\mu}</math>) for the Ferm...") |
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\tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \; | \tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \; | ||
</math> | </math> | ||
where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE|ICONST}}-file by setting the <code>status</code> to 4. | where the sum runs over all (<math>M_4</math>) coordinates the potential acts upon, which are defined in the {{FILE|ICONST}}-file by setting the <code>status</code> to 4. | ||
Revision as of 14:35, 14 April 2023
FBIAS_R0 = [real (array)]
Description: The parameter FBIAS_R0 defines the half-step position ([math]\displaystyle{ \xi_{0\mu} }[/math]) for the Fermi-like step-shaped bias potential of the following form:
[math]\displaystyle{ \tilde{V}(\xi_1,\dots,\xi_{M_4}) = \sum_{\mu=1}^{M_4}\frac{A_{\mu}}{1+\text{exp}\left [-D_{\mu}(\frac{\xi(q)}{\xi_{0\mu}} -1) \right ]} \; }[/math]
where the sum runs over all ([math]\displaystyle{ M_4 }[/math]) coordinates the potential acts upon, which are defined in the ICONST-file by setting the status to 4.
The units of [math]\displaystyle{ \xi_{0\mu} }[/math] correspond to units of the coordinate the potential acts upon (e.g., [math]\displaystyle{ {\AA} }[/math] for coordinates with flag R, [math]\displaystyle{ rad. }[/math] for coordinates with flag A, dimensionless for coordinates with flag W, etc...).
The number of items defined via FBIAS_R0 must be equal to [math]\displaystyle{ M_4 }[/math], otherwise the calculation terminates with an error message.