neb_types Module Reference

Typo for Nudged Elastic Band Calculation. More...

Data Types
type	neb_type
type	neb_var_type

Functions/Subroutines
subroutine, public	neb_var_create (neb_var, neb_env, full_allocation)
	Creates a variable type for BAND calculation.
subroutine, public	neb_var_release (neb_var)
	Releases a variable type for BAND calculation.

Detailed Description

Typo 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

neb_var_create()

subroutine, public neb_types::neb_var_create	(	type(neb_var_type), pointer	neb_var,
		type(neb_type), pointer	neb_env,
		logical, intent(in), optional	full_allocation
	)

Creates a variable type for BAND calculation.

Parameters

neb_var	...
neb_env	...
full_allocation	...

Date

05.2007

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 83 of file neb_types.F.

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neb_var_release()

subroutine, public neb_types::neb_var_release

(

type(neb_var_type), pointer

neb_var

)

Releases a variable type for BAND calculation.

Parameters

neb_var

...

Date

05.2007

Author

Teodoro Laino [tlaino] - University of Zurich

Definition at line 126 of file neb_types.F.

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