Functions/Subroutines
subroutine, public	force_nonbond (fist_nonbond_env, ewald_env, particle_set, cell, pot_nonbond, f_nonbond, pv_nonbond, fshell_nonbond, fcore_nonbond, atprop_env, atomic_kind_set, use_virial)
	Calculates the force and the potential of the minimum image, and the pressure tensor.

subroutine, public	bonded_correct_gaussian (fist_nonbond_env, atomic_kind_set, local_particles, particle_set, ewald_env, v_bonded_corr, pv_bc, shell_particle_set, core_particle_set, atprop_env, cell, use_virial)
	corrects electrostatics for bonded terms

Detailed Description

History: JGH (11 May 2001) : cleaning up of support structures CJM & HAF (27 July 2001): fixed bug with handling of cutoff larger than half the boxsize. 07.02.2005: getting rid of scaled_to_real calls in force loop (MK) 22.06.2013: OpenMP parallelisation of pair interaction loop (MK)

Function/Subroutine Documentation

subroutine, public fist_nonbond_force::force_nonbond	(	type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(ewald_environment_type), pointer	ewald_env,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(cell_type), pointer	cell,
		real(kind=dp), intent(out)	pot_nonbond,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		real(kind=dp), dimension(:, :), intent(inout)	pv_nonbond,
		real(kind=dp), dimension(:, :), intent(out), optional	fshell_nonbond,
		real(kind=dp), dimension(:, :), intent(out), optional	fcore_nonbond,
		type(atprop_type), pointer	atprop_env,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		logical, intent(in)	use_virial
	)

Calculates the force and the potential of the minimum image, and the pressure tensor.

Parameters

Definition at line 79 of file fist_nonbond_force.F.

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subroutine, public fist_nonbond_force::bonded_correct_gaussian	(	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(ewald_environment_type), pointer	ewald_env,
		real(kind=dp), intent(out)	v_bonded_corr,
		real(kind=dp), dimension(:, :), intent(out)	pv_bc,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		type(atprop_type), pointer	atprop_env,
		type(cell_type), pointer	cell,
		logical, intent(in)	use_virial
	)

corrects electrostatics for bonded terms

Parameters

History: Split routines to clean and to fix a bug with the tensor whose original definition was not correct for PBC.. [Teodoro Laino -06/2007]

Definition at line 637 of file fist_nonbond_force.F.

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