Documentation for module neb_io

I/O Module for Nudged Elastic Band Calculation

source: neb_io.F
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public Subroutines/Functions:

dump print info of a NEB run
dump coordinates of a replica NEB
Handles the correct file names during a band calculation
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
Read data from the NEB input section

SUBROUTINEdump_neb_info(neb_env, coords, vels, forces, particle_set, logger, istep, energies, distances, output_unit)

dump print info of a NEB run

Arguments:
TYPE(neb_type),
POINTER
:: neb_env ...
POINTER
:: coords ...
OPTIONAL, POINTER
:: vels ...
OPTIONAL, POINTER
:: forces ...
POINTER
:: particle_set(:) ...
POINTER
:: logger ...
INTEGER,
INTENT(in)
:: istep ...
REAL(dp),
INTENT(in)
:: energies(:) ...
REAL(dp),
INTENT(in)
:: distances(:) ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEdump_replica_coordinates(particle_set, coords, i_rep, ienum, iw, use_colvar)

dump coordinates of a replica NEB

Arguments:
POINTER
:: particle_set(:) ...
POINTER
:: coords ...
INTEGER,
INTENT(in)
:: i_rep ...
INTEGER,
INTENT(in)
:: ienum ...
INTEGER,
INTENT(in)
:: iw ...
LOGICAL,
INTENT(in)
:: use_colvar ...

SUBROUTINEhandle_band_file_names(rep_env, irep, n_rep, istep)

Handles the correct file names during a band calculation

Arguments:
POINTER
:: rep_env ...
INTEGER,
INTENT(in)
:: irep ...
INTEGER,
INTENT(in)
:: n_rep ...
INTEGER,
INTENT(in)
:: istep ...

SUBROUTINEneb_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

Arguments:
POINTER
:: rep_env ...
TYPE(neb_type),
POINTER
:: neb_env ...

SUBROUTINEread_neb_section(neb_env, neb_section)

Read data from the NEB input section

Arguments:
TYPE(neb_type),
POINTER
:: neb_env ...
POINTER
:: neb_section ...