manybody_nequip Module Reference

Functions/Subroutines
subroutine, public	setup_nequip_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
	...
subroutine, public	destroy_nequip_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a)
	...
subroutine, public	nequip_energy_store_force_virial (nonbonded, particle_set, cell, atomic_kind_set, potparm, nequip, glob_loc_list_a, r_last_update_pbc, pot_nequip, fist_nonbond_env, para_env, use_virial)
	...
subroutine, public	nequip_add_force_virial (fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
	...

Detailed Description

History

nequip implementation

Author

Gabriele Tocci

Function/Subroutine Documentation

setup_nequip_arrays()

subroutine, public manybody_nequip::setup_nequip_arrays	(	type(fist_neighbor_type), pointer	nonbonded,
		type(pair_potential_pp_type), pointer	potparm,
		integer, dimension(:, :), pointer	glob_loc_list,
		real(kind=dp), dimension(:, :), pointer	glob_cell_v,
		integer, dimension(:), pointer	glob_loc_list_a,
		type(cell_type), pointer	cell
	)

...

Parameters

nonbonded	...
potparm	...
glob_loc_list	...
glob_cell_v	...
glob_loc_list_a	...
cell	...

History

Implementation of the nequip potential - [gtocci] 2022

Author

Gabriele Tocci - University of Zurich

Definition at line 61 of file manybody_nequip.F.

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destroy_nequip_arrays()

subroutine, public manybody_nequip::destroy_nequip_arrays	(	integer, dimension(:, :), pointer	glob_loc_list,
		real(kind=dp), dimension(:, :), pointer	glob_cell_v,
		integer, dimension(:), pointer	glob_loc_list_a
	)

...

Parameters

glob_loc_list	...
glob_cell_v	...
glob_loc_list_a	...

History

Implementation of the nequip potential - [gtocci] 2022

Author

Gabriele Tocci - University of Zurich

Definition at line 165 of file manybody_nequip.F.

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nequip_energy_store_force_virial()

subroutine, public manybody_nequip::nequip_energy_store_force_virial	(	type(fist_neighbor_type), pointer	nonbonded,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(pair_potential_pp_type), pointer	potparm,
		type(nequip_pot_type), pointer	nequip,
		integer, dimension(:), pointer	glob_loc_list_a,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		real(kind=dp)	pot_nequip,
		type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	use_virial
	)

...

Parameters

nonbonded	...
particle_set	...
cell	...
atomic_kind_set	...
potparm	...
nequip	...
glob_loc_list_a	...
r_last_update_pbc	...
pot_nequip	...
fist_nonbond_env	...
para_env	...
use_virial	...

History

Implementation of the nequip potential - [gtocci] 2022 Index mapping of atoms from .xyz to Allegro config.yaml file - [mbilichenko] 2024

Author

Gabriele Tocci - University of Zurich

Definition at line 200 of file manybody_nequip.F.

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nequip_add_force_virial()

subroutine, public manybody_nequip::nequip_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	...

Definition at line 504 of file manybody_nequip.F.

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