manybody_e3nn Module Reference

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

Functions/Subroutines
subroutine, public	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	e3nn_add_force_virial (fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
	...

Detailed Description

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

History

Implementation of NequIP and Allegro potentials - [gtocci] 2022 Index mapping of atoms from .xyz to Allegro config.yaml file - [mbilichenko] 2024 Refactoring and update to NequIP version >= v0.7.0 - [gtocci] 2026 Renamed manybody_nequip -> manybody_e3nn as it now also serves MACE - [xysun] 2026

Author

Gabriele Tocci

Function/Subroutine Documentation

e3nn_energy_store_force_virial()

subroutine, public manybody_e3nn::e3nn_energy_store_force_virial	(	type(fist_neighbor_type), pointer	nonbonded,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		type(cell_type), pointer	cell,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(pair_potential_pp_type), pointer	potparm,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		real(kind=dp)	pot_total,
		type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	use_virial,
		integer, intent(in)	target_pot_type )

...

Parameters

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	...

History

Implementation of the nequip potential - [gtocci] 2022 Refactoring and unifying NequIP and Allegro - [gtocci] 2026

Author

Gabriele Tocci - University of Zurich

Definition at line 96 of file manybody_e3nn.F.

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e3nn_add_force_virial()

subroutine, public manybody_e3nn::e3nn_add_force_virial	(	type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		real(kind=dp), dimension(:, :), intent(inout)	pv_nonbond,
		logical, intent(in)	use_virial )

...

Parameters

fist_nonbond_env	...
f_nonbond	...
pv_nonbond	...
use_virial	...

History

Sum forces, virial to nonbond - [gtocci] 2026

Author

Gabriele Tocci - University of Zurich

Definition at line 757 of file manybody_e3nn.F.

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