manybody_tersoff Module Reference

Functions/Subroutines
subroutine, public	tersoff_energy (pot_loc, tersoff, r_last_update_pbc, atom_a, atom_b, nloc_size, full_loc_list, loc_cell_v, cell_v, drij)
	...
subroutine, public	tersoff_forces (tersoff, r_last_update_pbc, cell_v, n_loc_size, full_loc_list, loc_cell_v, iparticle, jparticle, f_nonbond, pv_nonbond, use_virial, rcutsq)
	...
subroutine, public	setup_tersoff_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
	...
subroutine, public	destroy_tersoff_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a)
	...

Detailed Description

History

Efficient tersoff implementation

Author

CJM, I-Feng W. Kuo, Teodoro Laino

Function/Subroutine Documentation

tersoff_energy()

subroutine, public manybody_tersoff::tersoff_energy	(	real(kind=dp), intent(out)	pot_loc,
		type(tersoff_pot_type), pointer	tersoff,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		integer, intent(in)	atom_a,
		integer, intent(in)	atom_b,
		integer, intent(in)	nloc_size,
		integer, dimension(2, 1:nloc_size)	full_loc_list,
		real(kind=dp), dimension(3, 1:nloc_size)	loc_cell_v,
		real(kind=dp), dimension(3)	cell_v,
		real(kind=dp)	drij
	)

...

Parameters

pot_loc	...
tersoff	...
r_last_update_pbc	...
atom_a	...
atom_b	...
nloc_size	...
full_loc_list	...
loc_cell_v	...
cell_v	...
drij	...

Author

Teodoro Laino [tlaino] - 12.2007 - University of Zurich

Definition at line 51 of file manybody_tersoff.F.

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tersoff_forces()

subroutine, public manybody_tersoff::tersoff_forces	(	type(tersoff_pot_type), pointer	tersoff,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		real(kind=dp), dimension(3)	cell_v,
		integer, intent(in)	n_loc_size,
		integer, dimension(2, 1:n_loc_size)	full_loc_list,
		real(kind=dp), dimension(3, 1:n_loc_size)	loc_cell_v,
		integer, intent(in)	iparticle,
		integer, intent(in)	jparticle,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		real(kind=dp), dimension(:, :), intent(inout)	pv_nonbond,
		logical, intent(in)	use_virial,
		real(kind=dp), intent(in)	rcutsq
	)

...

Parameters

tersoff	...
r_last_update_pbc	...
cell_v	...
n_loc_size	...
full_loc_list	...
loc_cell_v	...
iparticle	...
jparticle	...
f_nonbond	...
pv_nonbond	...
use_virial	...
rcutsq	...

History

Using a local list of neighbors - [tlaino] 2007

Author

I-Feng W. Kuo, Teodoro Laino

Definition at line 555 of file manybody_tersoff.F.

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setup_tersoff_arrays()

subroutine, public manybody_tersoff::setup_tersoff_arrays	(	type(fist_neighbor_type), pointer	nonbonded,
		type(pair_potential_pp_type), pointer	potparm,
		integer, dimension(:, :), pointer	glob_loc_list,
		real(kind=dp), dimension(:, :), pointer	glob_cell_v,
		integer, dimension(:), pointer	glob_loc_list_a,
		type(cell_type), pointer	cell
	)

...

Parameters

nonbonded	...
potparm	...
glob_loc_list	...
glob_cell_v	...
glob_loc_list_a	...
cell	...

History

Fast implementation of the tersoff potential - [tlaino] 2007

Author

Teodoro Laino - University of Zurich

Definition at line 695 of file manybody_tersoff.F.

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destroy_tersoff_arrays()

subroutine, public manybody_tersoff::destroy_tersoff_arrays	(	integer, dimension(:, :), pointer	glob_loc_list,
		real(kind=dp), dimension(:, :), pointer	glob_cell_v,
		integer, dimension(:), pointer	glob_loc_list_a
	)

...

Parameters

glob_loc_list	...
glob_cell_v	...
glob_loc_list_a	...

History

Fast implementation of the tersoff potential - [tlaino] 2007

Author

Teodoro Laino - University of Zurich

Definition at line 799 of file manybody_tersoff.F.

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