neb_opt_utils.F File Reference

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Modules
module	neb_opt_utils
	Module with utility to perform MD Nudged Elastic Band Calculation.

Functions/Subroutines
logical function, public	neb_opt_utils::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. More...
subroutine, public	neb_opt_utils::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. More...