diff --git a/trex.org b/trex.org index 84a7b69..f3d8e65 100644 --- a/trex.org +++ b/trex.org @@ -257,7 +257,9 @@ *** Numerical orbitals Trexio supports numerical atom centered orbitals. The implementation is - based on the approach of FHI-aims [Reference to paper]. These orbitals are + based on the approach of FHI-aims [Blum, V. et al; Ab initio molecular + simulations with numeric atom-centered orbitals; Computer Physics + Communications 2009]. These orbitals are defined by the atom they are centered on, their angular momentum and a radial function $R_s$, which is of the form \[ @@ -266,9 +268,20 @@ Where $u_i(\mathbf{r})$ is numerically tabulated on a dense logarithmic grid. It is constructed to vanish for any $\mathbf{r}$ outside of the grid. The reference points are stored in ~numgrid_r~ - and ~numgrid_phi~. Additionaly, a separate spline for the gradient and Laplacian - can be stored in ~numgrid_grad~ and ~numgrid_lap~. The index of the first data point for - each shell is stored in ~numgrid_start~, the number of data points per spline + and ~numgrid_phi~. Additionaly, a separate spline for the first and second + derivative of $u(\mathbf{r})$ can be stored in ~numgrid_grad~ and ~numgrid_lap~. + Storing them in this form allows to calculate the actual gradients and + Laplacian easily as follows: + + \[ + \grad_{x_i} \phi = \frac{x_i}{r^2}\left u\prime(r) - \frac{u(r)}{r}\right + \] + \[ + \Delta \phi = \frac{1}{r^3}\left x^2 u''(r) + \left3x^2-r^2\right \left \frac{u(r)}{r^2} - \frac{u'(r)}{r}\right \right + \] + + The index of the first data point for each shell is stored in + ~numgrid_start~, the number of data points per spline is stored in ~numgrid_size~ for convenience. What kind of spline is used can be provided in the ~interpolator_kind~ field.