search

brucefan1983 / NEP_CPU

CPU version of NEP
GNU General Public License v3.0
49 stars 15 forks source link

add the hybrid pair_style for lammps #29

Closed luowh35 closed 5 months ago

luowh35 commented 5 months ago

Make the following changes: Added variables Fp_lmp and sum_fxyz_lmp and nlocal to enable correct mapping for the lammps hybrid pair_style.

luowh35 commented 5 months ago

one can use pair_coeff a*b a*b nep nep_model.txt to set the interaction between type A and B

luowh35 commented 5 months ago

One can use atom_style full in lammps_nep

XiTanna commented 5 months ago

We may need to adjust the input format of the potential function （e.g. just as tersoff potential）.