Go to the source code of this file.
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module | neb_io |
| I/O Module for Nudged Elastic Band Calculation.
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subroutine, public | neb_io::read_neb_section (neb_env, neb_section) |
| Read data from the NEB input section. More...
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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 More...
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subroutine, public | neb_io::dump_replica_coordinates (particle_set, coords, i_rep, ienum, iw, use_colvar) |
| dump coordinates of a replica NEB More...
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subroutine, public | neb_io::handle_band_file_names (rep_env, irep, n_rep, istep) |
| Handles the correct file names during a band calculation. More...
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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. More...
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