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

Functions/Subroutines
logical function, public	accept_diis_step (apply_diis, n_diis, err, crr, set_err, sline, coords, check_diis, iw2)
	Performs few basic operations for the NEB DIIS optimization.

subroutine, public	neb_ls (stepsize, sline, rep_env, neb_env, coords, energies, forces, vels, particle_set, iw, output_unit, distances, diis_section, iw2)
	Perform a line minimization search in optimizing a NEB with DIIS.

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)

Function/Subroutine Documentation

logical function, public neb_opt_utils::accept_diis_step	(	logical, intent(in)	apply_diis,
		integer, intent(in)	n_diis,
		real(kind=dp), dimension(:, :), pointer	err,
		real(kind=dp), dimension(:, :), pointer	crr,
		integer, dimension(:), pointer	set_err,
		type(neb_var_type), pointer	sline,
		type(neb_var_type), pointer	coords,
		logical, intent(in)	check_diis,
		integer, intent(in)	iw2
	)

Performs few basic operations for the NEB DIIS optimization.

Parameters

Definition at line 62 of file neb_opt_utils.F.

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subroutine, public neb_opt_utils::neb_ls	(	real(kind=dp), intent(inout)	stepsize,
		type(neb_var_type), pointer	sline,
		type(replica_env_type), pointer	rep_env,
		type(neb_type), optional, pointer	neb_env,
		type(neb_var_type), pointer	coords,
		real(kind=dp), dimension(:), intent(inout)	energies,
		type(neb_var_type), pointer	forces,
		type(neb_var_type), pointer	vels,
		type(particle_type), dimension(:), pointer	particle_set,
		integer, intent(in)	iw,
		integer, intent(in)	output_unit,
		real(kind=dp), dimension(:), intent(inout)	distances,
		type(section_vals_type), pointer	diis_section,
		integer, intent(in)	iw2
	)

Perform a line minimization search in optimizing a NEB with DIIS.

Parameters

Definition at line 304 of file neb_opt_utils.F.

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