diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index f156133521..9d1bf8bd75 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -33,7 +33,7 @@ Syntax * R_1, R_2,... = list of cutoff radii, one for each type (distance units) * w_1, w_2,... = list of neighbor weights, one for each type * zero or more keyword/value pairs may be appended -* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* +* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* .. parsed-literal:: @@ -56,6 +56,9 @@ Syntax *wselfallflag* value = *0* or *1* *0* = self-contribution only for element of central atom *1* = self-contribution for all elements + *bikflag* value = *0* or *1* (only implemented for compute snap) + *0* = per-atom bispectrum descriptors are summed over atoms + *1* = per-atom bispectrum descriptors are not summed over atoms Examples """""""" @@ -296,6 +299,14 @@ This option is typically used in conjunction with the *chem* keyword, and LAMMPS will generate a warning if both *chem* and *bnormflag* are not both set or not both unset. +The keyword *bikflag* determines whether or not to expand the bispectrum +rows of the global array returned by compute snap. If *bikflag* is set +to *1* then the bispectrum row, which is typically the per-atom bispectrum +descriptors :math:`B_{i,k}` summed over all atoms *i* to produce +:math:`B_k`, becomes bispectrum rows equal to the number of atoms. Thus, +the resulting bispectrum rows are :math:`B_{i,k}` instead of just +:math:`B_k`. + .. note:: If you have a bonded system, then the settings of :doc:`special_bonds