vibrational_analysis Module Reference

Module performing a vibrational analysis. More...

Functions/Subroutines
subroutine, public	vb_anal (input, input_declaration, para_env, globenv)
	Module performing a vibrational analysis.

Detailed Description

Module performing a vibrational analysis.

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 08.2006)

Author

Teodoro Laino 08.2006

Function/Subroutine Documentation

vb_anal()

subroutine, public vibrational_analysis::vb_anal	(	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
	)

Module performing a vibrational analysis.

Parameters

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

Author

Teodoro Laino 08.2006

Definition at line 101 of file vibrational_analysis.F.

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