manybody_deepmd Module Reference

Functions/Subroutines
subroutine, public	deepmd_energy_store_force_virial (particle_set, cell, atomic_kind_set, potparm, fist_nonbond_env, pot_deepmd, para_env)
	...
subroutine, public	deepmd_add_force_virial (fist_nonbond_env, force, pv_nonbond, use_virial)
	...

Function/Subroutine Documentation

deepmd_energy_store_force_virial()

subroutine, public manybody_deepmd::deepmd_energy_store_force_virial	(	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(fist_nonbond_env_type), pointer	fist_nonbond_env,
		real(kind=dp)	pot_deepmd,
		type(mp_para_env_type), optional, pointer	para_env
	)

...

Parameters

particle_set	...
cell	...
atomic_kind_set	...
potparm	...
fist_nonbond_env	...
pot_deepmd	...
para_env	...

Definition at line 51 of file manybody_deepmd.F.

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deepmd_add_force_virial()

subroutine, public manybody_deepmd::deepmd_add_force_virial	(	type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		real(kind=dp), dimension(:, :)	force,
		real(kind=dp), dimension(3, 3)	pv_nonbond,
		logical, optional	use_virial
	)

...

Parameters

fist_nonbond_env	...
force	...
pv_nonbond	...
use_virial	...

Definition at line 193 of file manybody_deepmd.F.

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