manybody_e3nn.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	manybody_e3nn
	Shared TorchScript evaluation path for e3nn-based equivariant message-passing potentials (NequIP, Allegro and MACE).

Functions/Subroutines
subroutine, public	manybody_e3nn::e3nn_energy_store_force_virial (nonbonded, particle_set, local_particles, cell, atomic_kind_set, potparm, r_last_update_pbc, pot_total, fist_nonbond_env, para_env, use_virial, target_pot_type)
	...
subroutine, public	manybody_e3nn::e3nn_add_force_virial (fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
	...