manybody_ace Module Reference

Functions/Subroutines
subroutine, public	ace_energy_store_force_virial (particle_set, cell, atomic_kind_set, potparm, fist_nonbond_env, pot_ace)
	... >
subroutine, public	ace_add_force_virial (fist_nonbond_env, force, pv_nonbond, use_virial)
	...

Detailed Description

History

HAF (16-Apr-2025) : Import into CP2K

Author

HAF and yury-lysogorskiy and ralf-drautz

Function/Subroutine Documentation

ace_energy_store_force_virial()

subroutine, public manybody_ace::ace_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), intent(out)	pot_ace
	)

... >

Parameters

particle_set	...
particle_set	...
cell	...
atomic_kind_set	...
potparm	...
fist_nonbond_env	...
pot_ace	...

Definition at line 162 of file manybody_ace.F.

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ace_add_force_virial()

subroutine, public manybody_ace::ace_add_force_virial	(	type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		real(kind=dp), dimension(:, :), intent(inout)	force,
		real(kind=dp), dimension(3, 3), intent(inout)	pv_nonbond,
		logical, optional	use_virial
	)

...

Parameters

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

Definition at line 219 of file manybody_ace.F.

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