Closed brucefan1983 closed 2 months ago
Try the idea of descriptor products
usage:
version 5 l_max <lmax_3body> <lmax_quadratic> <lmax_cubic>
lmax_3body must be 4, which gives 4 angular terms for each radial function.
lmax_3body
lmax_quadratic can be up to 4, getting 1, 3, 6, 10 more angular terms from lmax_quadratic= 1 to 4.
lmax_quadratic
lmax_quadratic=
lmax_cubic can be up to 4, getting 1, 4, 10, 20 more angular terms from lmax_cubic=1 to 4.
lmax_cubic
lmax_cubic=
lmax_cubic should <= lmax_quadratic
Try the idea of descriptor products
usage:
lmax_3bodymust be 4, which gives 4 angular terms for each radial function.lmax_quadraticcan be up to 4, getting 1, 3, 6, 10 more angular terms fromlmax_quadratic=1 to 4.lmax_cubiccan be up to 4, getting 1, 4, 10, 20 more angular terms fromlmax_cubic=1 to 4.lmax_cubicshould <=lmax_quadratic