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Merge pull request #140 from addman2/fix-equation-nao

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Fix errors in latex formating of equations in Numerical orbitals
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Anthony Scemama 2024-03-13 14:14:25 +01:00 committed by GitHub
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@ -276,10 +276,10 @@
Laplacian easily as follows: Laplacian easily as follows:
\[ \[
\grad_{x_i} \phi = \frac{x_i}{r^2}\left u\prime(r) - \frac{u(r)}{r}\right \nabla_{x_i} \phi = \frac{x_i}{r^2}\left( u^\prime\left(r\right) - \frac{u\left(r\right)}{r}\right)
\] \]
\[ \[
\Delta \phi = \frac{1}{r^3}\left x^2 u''(r) + \left3x^2-r^2\right \left \frac{u(r)}{r^2} - \frac{u'(r)}{r}\right \right \Delta \phi = \frac{1}{r^3}\left(x^2 u^{\prime\prime}(r) + \left( 3x^2-r^2\right) \left( \frac{u(r)}{r^2} - \frac{u'(r)}{r}\right) \right)
\] \]
The index of the first data point for each shell is stored in The index of the first data point for each shell is stored in
@ -303,7 +303,7 @@
\] \]
where where
\[ \[
c = \log\left \frac{r_1}{r_0}\right. c = \log\left(\frac{r_1}{r_0}\right)
\] \]
For convenience, this conversion and functions to evaluate the splines For convenience, this conversion and functions to evaluate the splines
are provided with trexio. Since these implementations are not adapted to are provided with trexio. Since these implementations are not adapted to