pair_potential Module Reference

Functions/Subroutines
subroutine, public	init_genpot (potparm, ntype)
	Initialize genpot.
subroutine, public	spline_nonbond_control (spline_env, potparm, atomic_kind_set, eps_spline, max_energy, rlow_nb, emax_spline, npoints, iw, iw2, iw3, do_zbl, shift_cutoff, nonbonded_type)
	creates the splines for the potentials
subroutine, public	get_nonbond_storage (spline_env, potparm, atomic_kind_set, do_zbl, shift_cutoff)
	Prescreening of the effective bonds evaluations. linear scaling algorithm.

Detailed Description

History

September 2005 - Introduced the Born-Mayer-Huggins-Fumi-Tosi Potential (BMHTF) 2006 - Major rewriting of the routines.. Linear scaling setup of splines 2007 - Teodoro Laino - University of Zurich - Multiple potential Major rewriting nr.2

Author

CJM

Function/Subroutine Documentation

init_genpot()

subroutine, public pair_potential::init_genpot	(	type(pair_potential_pp_type), pointer	potparm,
		integer, intent(in)	ntype
	)

Initialize genpot.

Parameters

potparm	...
ntype	...

History

Teo 2007.06 - Zurich University

Definition at line 78 of file pair_potential.F.

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spline_nonbond_control()

subroutine, public pair_potential::spline_nonbond_control	(	type(spline_environment_type), pointer	spline_env,
		type(pair_potential_pp_type), pointer	potparm,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		real(kind=dp), intent(in)	eps_spline,
		real(kind=dp), intent(in)	max_energy,
		real(kind=dp), intent(in)	rlow_nb,
		real(kind=dp), intent(in)	emax_spline,
		integer, intent(in)	npoints,
		integer, intent(in)	iw,
		integer, intent(in)	iw2,
		integer, intent(in)	iw3,
		logical, intent(in)	do_zbl,
		logical, intent(in)	shift_cutoff,
		character(len=*), intent(in)	nonbonded_type
	)

creates the splines for the potentials

Parameters

spline_env	...
potparm	...
atomic_kind_set	...
eps_spline	...
max_energy	...
rlow_nb	...
emax_spline	...
npoints	...
iw	...
iw2	...
iw3	...
do_zbl	...
shift_cutoff	...
nonbonded_type	...

History

Teo 2006.05 : Improved speed and accuracy. Linear scaling of the setup

Definition at line 135 of file pair_potential.F.

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get_nonbond_storage()

subroutine, public pair_potential::get_nonbond_storage	(	type(spline_environment_type), pointer	spline_env,
		type(pair_potential_pp_type), pointer	potparm,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		logical, intent(in)	do_zbl,
		logical, intent(in)	shift_cutoff
	)

Prescreening of the effective bonds evaluations. linear scaling algorithm.

Parameters

spline_env	...
potparm	...
atomic_kind_set	...
do_zbl	...
shift_cutoff	...

Author

Teodoro Laino [tlaino] 2006.05

Definition at line 554 of file pair_potential.F.

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