ace_nlist Module Reference

Functions/Subroutines
subroutine, public	ace_interface (ace_natom, ace_atype, pot_ace, ace_force, ace_virial, fist_nonbond_env, cell, ace_data)
	...

Detailed Description

History

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

Author

HAF and yury-lysogorskiy and ralf-drautz

Function/Subroutine Documentation

ace_interface()

subroutine, public ace_nlist::ace_interface	(	integer, intent(in)	ace_natom,
		integer, dimension(1:ace_natom), intent(in)	ace_atype,
		real(kind=dp), intent(out)	pot_ace,
		real(kind=dp), dimension(1:3, 1:ace_natom), intent(out)	ace_force,
		real(kind=dp), dimension(1:6), intent(out)	ace_virial,
		type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(cell_type), pointer	cell,
		type(ace_data_type), pointer	ace_data
	)

...

Parameters

ace_natom	...
ace_atype	...
pot_ace	...
ace_force	...
ace_virial	...
fist_nonbond_env	...
cell	...
ace_data	...

Definition at line 51 of file ace_nlist.F.

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