Section QTB

• Controls the QTB-PILE thermostat. Needs the exact harmonic integrator

• Section path: CP2K_INPUT / MOTION / PINT / QTB

• This section cannot be repeated.

• This section cites the following reference: [Brieuc2016]

• Subsections

  • RNG_INIT

• Keywords

  • FP
  • LAMBCUT
  • LAMBDA
  • NF
  • TAU
  • TAUCUT
  • THERMOSTAT_ENERGY

• Keyword descriptions

  FP
  	FP {Integer}
  	Defines which version to use 0: f_P^(0), 1: f_P^(1)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  LAMBCUT
  	LAMBCUT {Real}
  	Scaling of cutoff freq. to ring polymer NM freq.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+000

  LAMBDA
  	LAMBDA {Real}
  	Scaling of friction to ring polymer NM freq.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-001

  NF
  	NF {Integer}
  	Number of points used for the convolution product.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 128

  TAU
  	TAU {Real}
  	Time constant for centroid motion.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.41888433E+001
  	Default unit: [fs]

  TAUCUT
  	TAUCUT {Real}
  	Inverse of cutoff freq. for the centroid mode
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.20944216E-002
  	Default unit: [fs]

  THERMOSTAT_ENERGY
  	THERMOSTAT_ENERGY {Real}
  	Thermostat energy for conserved quantity. Only useful in restart files.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000