Module performing a mdoe selective vibrational analysis. More...

Functions/Subroutines
subroutine, public	ms_vb_anal (input, rep_env, para_env, globenv, particles, nrep, calc_intens, dx, output_unit, logger)
	Module performing a vibrational analysis. More...

Detailed Description

Module performing a mdoe selective 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)

Function/Subroutine Documentation

subroutine, public mode_selective::ms_vb_anal	(	type(section_vals_type), pointer	input,
		type(replica_env_type), pointer	rep_env,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(particle_type), dimension(:), pointer	particles,
		integer	nrep,
		logical	calc_intens,
		real(kind=dp)	dx,
		integer	output_unit,
		type(cp_logger_type), pointer	logger
	)

Module performing a vibrational analysis.

Parameters

Definition at line 101 of file mode_selective.F.

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