Section VIBRATIONAL_ANALYSIS

• Section to setup parameters to perform a Normal Modes analysis.

• Section path: CP2K_INPUT / VIBRATIONAL_ANALYSIS

• This section cannot be repeated and cannot be optional.

• Subsections

  • MODE_SELECTIVE
  • PRINT

• Keywords

  • DX
  • FULLY_PERIODIC
  • INTENSITIES
  • NPROC_REP
  • PROC_DIST_TYPE

• Keyword descriptions

  DX
  	Specify the increment to be used to construct the HESSIAN with finite difference method
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02
  	Default unit: [bohr]

  FULLY_PERIODIC
  	Avoids to clean rotations from the Hessian matrix.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  INTENSITIES
  	Calculation of the IR-Intensities. Calculation of dipols has to be specified explicitly
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NPROC_REP
  	Specify the number of processors to be used per replica environment (for parallel runs). In case of mode selective calculations more than one replica will start a block Davidson algorithm to track more than only one frequency
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  PROC_DIST_TYPE
  	PROC_DIST_TYPE (INTERLEAVED|BLOCKED)
  	Specify the topology of the mapping of processors into replicas.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BLOCKED
  	List of valid keywords: BLOCKED Blocked distribution INTERLEAVED Interleaved distribution