neb_io.F File Reference

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Modules
module	neb_io
	I/O Module for Nudged Elastic Band Calculation.

Functions/Subroutines
subroutine, public	neb_io::read_neb_section (neb_env, neb_section)
	Read data from the NEB input section.
subroutine, public	neb_io::dump_neb_info (neb_env, coords, vels, forces, particle_set, logger, istep, energies, distances, output_unit)
	dump print info of a NEB run
subroutine, public	neb_io::dump_replica_coordinates (particle_set, coords, i_rep, ienum, iw, use_colvar)
	dump coordinates of a replica NEB
subroutine, public	neb_io::handle_band_file_names (rep_env, irep, n_rep, istep)
	Handles the correct file names during a band calculation.
subroutine, public	neb_io::neb_rep_env_map_info (rep_env, neb_env)
	Print some mapping infos in the replica_env setup output files i.e. prints in which files one can find information for each band replica.