diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index e2655585f3..37705ff005 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -464,15 +464,8 @@ gradient components where :math:`a` is the Cartesian direction for the gradient. The rows are organized in chunks, where each chunk corresponds to an atom :math:`j` in the system of :math:`N` atoms. The rows in an atom :math:`j` chunk correspond to -atoms :math:`i` that have :math:`j` as a neighbor. The number of rows in the -atom :math:`j` chunk is therefore equal to the number of neighbors -:math:`N_{neighs}[j]` within the SNAP potential cutoff radius of atom :math:`j` -, times 3 for each Cartesian direction. The total number of rows for these -descriptor gradients is therefore - -.. math:: - - 3 \sum_j^{N} N_{neighs}[j]. +atoms :math:`i` in the system of :math:`N` atoms. The total number of rows for +these descriptor gradients is therefore :math:`3N^2`. For *dgradflag=1*, the number of columns is equal to the number of bispectrum components, plus 3 additional columns representing the indices :math:`i`, :math:`j`, and :math:`a` which @@ -483,8 +476,9 @@ For the descriptor gradient rows, the first 3 columns contain the indices of different descriptors indexed by :math:`k`. The first 3 columns of the first :math:`N` rows belong to the reference potential force components. The first column of the last row, after the first -:math:`N + 3 \sum_j^{N} N_{neighs}[j]` rows, contains the reference potential -energy. The virial components are not used with this option. +:math:`N + 3N^2` rows, contains the reference potential +energy. The virial components are not used with this option. The total number of +rows is therefore :math:`N + 3N^2 + 1` and the number of columns is :math:`K + 3`. These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc