tmc_moves Module Reference

different move types are applied More...

Functions/Subroutines
subroutine, public	change_pos (tmc_params, move_types, rng_stream, elem, mv_conf, new_subbox, move_rejected)
	applying the preselected move type More...
subroutine, public	elements_in_new_subbox (tmc_params, rng_stream, elem, nr_of_sub_box_elements)
	set a new random sub box center and counte the number of atoms in it More...

Detailed Description

different move types are applied

History

11.2012 created [Mandes Schoenherr]

Author

Mandes 11/2012

Function/Subroutine Documentation

change_pos()

subroutine, public tmc_moves::change_pos	(	type(tmc_param_type), pointer	tmc_params,
		type(tmc_move_type), pointer	move_types,
		type(rng_stream_type), intent(inout)	rng_stream,
		type(tree_type), pointer	elem,
		integer	mv_conf,
		logical	new_subbox,
		logical	move_rejected
	)

applying the preselected move type

Parameters

tmc_params	TMC parameters with dimensions ...
move_types	...
rng_stream	random number stream
elem	configuration to change
mv_conf	temperature index for determinig the move size
new_subbox	flag if new sub box should be crated
move_rejected	return flag if during configurational change configuration should still be accepted (not if e.g. atom/molecule leave the sub box

Author

Mandes 12.2012

Definition at line 68 of file tmc_moves.F.

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elements_in_new_subbox()

subroutine, public tmc_moves::elements_in_new_subbox	(	type(tmc_param_type), pointer	tmc_params,
		type(rng_stream_type), intent(inout)	rng_stream,
		type(tree_type), pointer	elem,
		integer, intent(out)	nr_of_sub_box_elements
	)

set a new random sub box center and counte the number of atoms in it

Parameters

tmc_params	...
rng_stream	...
elem	...
nr_of_sub_box_elements	...

Definition at line 464 of file tmc_moves.F.

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