neb_methods Module Reference

Module performing a Nudged Elastic Band Calculation. More...

Functions/Subroutines
subroutine, public	neb (input, input_declaration, para_env, globenv)
	Real subroutine for NEB calculations. More...

Detailed Description

Module performing a 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 09.2006

History

• Teodoro Laino 10.2008 [tlaino] - University of Zurich Extension to a subspace of collective variables

Function/Subroutine Documentation

neb()

subroutine, public neb_methods::neb	(	type(section_vals_type), pointer	input,
		type(section_type), pointer	input_declaration,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv
	)

Real subroutine for NEB calculations.

Parameters

input	...
input_declaration	...
para_env	...
globenv	...

Author

Teodoro Laino 09.2006

Note

Based on the use of replica_env

Definition at line 92 of file neb_methods.F.

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