neb_io Module Reference

I/O Module for Nudged Elastic Band Calculation. More...

Functions/Subroutines
subroutine, public	read_neb_section (neb_env, neb_section)
	Read data from the NEB input section.
subroutine, public	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	dump_replica_coordinates (particle_set, coords, i_rep, ienum, iw, use_colvar)
	dump coordinates of a replica NEB
subroutine, public	handle_band_file_names (rep_env, irep, n_rep, istep)
	Handles the correct file names during a band calculation.
subroutine, public	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.

Detailed Description

I/O Module for Nudged Elastic Band Calculation.

Note

Numerical accuracy for parallel runs: Each replica starts the SCF run from the one optimized in a previous run. It may happen then energies and derivatives of a serial run and a parallel run could be slightly different 'cause of a different starting density matrix. Exact results are obtained using: EXTRAPOLATION USE_GUESS in QS section (Teo 09.2006)

Author

Teodoro Laino 10.2006

Function/Subroutine Documentation

read_neb_section()

subroutine, public neb_io::read_neb_section	(	type(neb_type), pointer	neb_env,
		type(section_vals_type), pointer	neb_section
	)

Read data from the NEB input section.

Parameters

neb_env	...
neb_section	...

Author

Teodoro Laino 09.2006

Definition at line 91 of file neb_io.F.

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dump_neb_info()

subroutine, public neb_io::dump_neb_info	(	type(neb_type), pointer	neb_env,
		type(neb_var_type), pointer	coords,
		type(neb_var_type), optional, pointer	vels,
		type(neb_var_type), optional, pointer	forces,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cp_logger_type), pointer	logger,
		integer, intent(in)	istep,
		real(kind=dp), dimension(:), intent(in)	energies,
		real(kind=dp), dimension(:), intent(in)	distances,
		integer, intent(in)	output_unit
	)

dump print info of a NEB run

Parameters

neb_env	...
coords	...
vels	...
forces	...
particle_set	...
logger	...
istep	...
energies	...
distances	...
output_unit	...

Author

Teodoro Laino 09.2006

Definition at line 167 of file neb_io.F.

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dump_replica_coordinates()

subroutine, public neb_io::dump_replica_coordinates	(	type(particle_type), dimension(:), pointer	particle_set,
		type(neb_var_type), pointer	coords,
		integer, intent(in)	i_rep,
		integer, intent(in)	ienum,
		integer, intent(in)	iw,
		logical, intent(in)	use_colvar
	)

dump coordinates of a replica NEB

Parameters

particle_set	...
coords	...
i_rep	...
ienum	...
iw	...
use_colvar	...

Author

Teodoro Laino 09.2006

Definition at line 374 of file neb_io.F.

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handle_band_file_names()

subroutine, public neb_io::handle_band_file_names	(	type(replica_env_type), pointer	rep_env,
		integer, intent(in)	irep,
		integer, intent(in)	n_rep,
		integer, intent(in)	istep
	)

Handles the correct file names during a band calculation.

Parameters

rep_env	...
irep	...
n_rep	...
istep	...

Author

Teodoro Laino 06.2009

Definition at line 412 of file neb_io.F.

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neb_rep_env_map_info()

subroutine, public neb_io::neb_rep_env_map_info	(	type(replica_env_type), pointer	rep_env,
		type(neb_type), pointer	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.

Parameters

rep_env	...
neb_env	...

Author

Teodoro Laino 06.2009

Definition at line 528 of file neb_io.F.

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