neb_md_utils Module Reference

Module with utility to perform MD Nudged Elastic Band Calculation. More...

Functions/Subroutines
subroutine, public	neb_initialize_velocity (vels, neb_section, particle_set, i_rep, iw, globenv, neb_env)
	Initialize velocities of replica in an MD optimized algorithm within NEB. More...
subroutine, public	control_vels_a (vels, particle_set, tc_section, vc_section, output_unit, istep)
	Control on velocities - I part. More...
subroutine, public	control_vels_b (vels, forces, vc_section)
	Control on velocities - II part. More...
subroutine, public	get_temperatures (vels, particle_set, temperatures, ekin, factor)
	Computes temperatures. More...

Detailed Description

Module with utility to perform MD Nudged Elastic Band Calculation.

Note

Numerical accuracy for parallel runs: Each replica starts the SCF run from the one optimized in a previous run. It may happen then energies and derivatives of a serial run and a parallel run could be slightly different 'cause of a different starting density matrix. Exact results are obtained using: EXTRAPOLATION USE_GUESS in QS section (Teo 09.2006)

Author

Teodoro Laino 10.2006

Function/Subroutine Documentation

neb_initialize_velocity()

subroutine, public neb_md_utils::neb_initialize_velocity	(	real(kind=dp), dimension(:, :), pointer	vels,
		type(section_vals_type), pointer	neb_section,
		type(particle_type), dimension(:), pointer	particle_set,
		integer, intent(in)	i_rep,
		integer, intent(in)	iw,
		type(global_environment_type), pointer	globenv,
		type(neb_type), pointer	neb_env
	)

Initialize velocities of replica in an MD optimized algorithm within NEB.

Parameters

vels	...
neb_section	...
particle_set	...
i_rep	...
iw	...
globenv	...
neb_env	...

History

25.11.2010 Consider core-shell model (MK)

Author

Teodoro Laino 09.2006

Definition at line 64 of file neb_md_utils.F.

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control_vels_a()

subroutine, public neb_md_utils::control_vels_a	(	type(neb_var_type), pointer	vels,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	tc_section,
		type(section_vals_type), pointer	vc_section,
		integer, intent(in)	output_unit,
		integer, intent(in)	istep
	)

Control on velocities - I part.

Parameters

vels	...
particle_set	...
tc_section	...
vc_section	...
output_unit	...
istep	...

Author

Teodoro Laino 09.2006

Definition at line 167 of file neb_md_utils.F.

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control_vels_b()

subroutine, public neb_md_utils::control_vels_b	(	type(neb_var_type), pointer	vels,
		type(neb_var_type), pointer	forces,
		type(section_vals_type), pointer	vc_section
	)

Control on velocities - II part.

Parameters

vels	...
forces	...
vc_section	...

Author

Teodoro Laino 09.2006

Definition at line 227 of file neb_md_utils.F.

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get_temperatures()

subroutine, public neb_md_utils::get_temperatures	(	type(neb_var_type), pointer	vels,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), intent(out)	temperatures,
		real(kind=dp), dimension(:), intent(out), optional	ekin,
		real(kind=dp), intent(in), optional	factor
	)

Computes temperatures.

Parameters

vels	...
particle_set	...
temperatures	...
ekin	...
factor	...

History

24.11.2010 rewritten to include core-shell model (MK)

Author

Teodoro Laino 09.2006

Definition at line 271 of file neb_md_utils.F.

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