The CP2K project : input section ADIABATIC_RESCALING

Section ADIABATIC_RESCALING

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%XC%ADIABATIC_RESCALING.

Parameters for self interation corrected hybrid functionals. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

FUNCTIONAL_TYPE
FUNCTIONAL_TYPE MCY3
Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).
This optional keyword expects a keyword. Default value: MCY3
valid keywords:
  • MCY3: Use MCY3 hybrid functional
LAMBDA
LAMBDA 0.71
The point to be used along the adiabatic curve (0
This optional keyword expects a real. Default value: 7.0999999999999996E-01
OMEGA
OMEGA 0.2
Long-range parameter
This optional keyword expects a real. Default value: 2.0000000000000001E-01
FUNCTIONAL_MODEL
FUNCTIONAL_MODEL PADE
Which model for the coupling constant integration should be used.
This optional keyword expects a keyword. Default value: PADE
valid keywords:
  • PADE: Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)


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