neb_utils.F File Reference

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Modules
module	neb_utils
	Module with utility for Nudged Elastic Band Calculation.

Functions/Subroutines
subroutine, public	neb_utils::build_replica_coords (neb_section, particle_set, coords, vels, neb_env, iw, globenv, para_env)
	Constructs or Read the coordinates for all replica.
subroutine, public	neb_utils::neb_calc_energy_forces (rep_env, neb_env, coords, energies, forces, particle_set, output_unit)
	Driver to compute energy and forces within a NEB, Based on the use of the replica_env.
subroutine, public	neb_utils::reorient_images (rotate_frames, particle_set, coords, vels, iw, distances, number_of_replica)
	Reorient iteratively all images of the NEB chain in order to have always the smaller RMSD between two following images.
subroutine, public	neb_utils::reparametrize_images (reparametrize_frames, spline_order, smoothing, coords, sline, distances)
	Reparametrization of the replica for String Method with splines.
logical function, public	neb_utils::check_convergence (neb_env, dcoords, forces)
	Checks for convergence criteria during a NEB run.