Functions/Subroutines
subroutine, public	energy_manybody (fist_nonbond_env, atomic_kind_set, local_particles, particle_set, cell, pot_manybody, para_env, mm_section)
	computes the embedding contribution to the energy More...

subroutine, public	force_nonbond_manybody (fist_nonbond_env, particle_set, cell, f_nonbond, pv_nonbond, use_virial)
	... More...

Detailed Description

History: Efficient tersoff implementation and general "lifting" of manybody_potential module 12.2007 [tlaino] - Splitting manybody module : In this module we should only keep the main routines for computing energy and forces of manybody potentials. Each potential should have his own module!

Function/Subroutine Documentation

subroutine, public manybody_potential::energy_manybody	(	type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell,
		real(dp), intent(inout)	pot_manybody,
		type(mp_para_env_type), optional, pointer	para_env,
		type(section_vals_type), pointer	mm_section
	)

computes the embedding contribution to the energy

Parameters

Definition at line 93 of file manybody_potential.F.

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subroutine, public manybody_potential::force_nonbond_manybody	(	type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		real(kind=dp), dimension(:, :), intent(inout)	pv_nonbond,
		logical, intent(in)	use_virial
	)

...

Parameters

Definition at line 573 of file manybody_potential.F.

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