QTB

References: Brieuc2016

Controls the QTB-PILE thermostat. Needs the exact harmonic integrator [Edit on GitHub]

Subsections

• RNG_INIT

Keywords

• FP

• LAMBCUT

• LAMBDA

• NF

• TAU

• TAUCUT

• THERMOSTAT_ENERGY

Keyword descriptions

FP

Type: integer
Default: 1
Usage: FP {integer}

Description: Defines which version to use 0: f_P^(0), 1: f_P^(1)

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LAMBCUT

Type: real
Default: 2.00000000E+000
Usage: LAMBCUT {real}

Description: Scaling of cutoff freq. to ring polymer NM freq.

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LAMBDA

Type: real
Default: 5.00000000E-001
Usage: LAMBDA {real}

Description: Scaling of friction to ring polymer NM freq.

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NF

Type: integer
Default: 128
Usage: NF {integer}

Description: Number of points used for the convolution product.

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TAU

Type: real
Default: 2.41888433E+001 [fs]
Usage: TAU {real}

Description: Time constant for centroid motion.

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TAUCUT

Type: real
Default: 1.20944216E-002 [fs]
Usage: TAUCUT {real}

Description: Inverse of cutoff freq. for the centroid mode

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THERMOSTAT_ENERGY

Type: real
Default: 0.00000000E+000
Usage: THERMOSTAT_ENERGY {real}

Description: Thermostat energy for conserved quantity. Only useful in restart files.

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