The CP2K project : input section INTERACTION_POTENTIAL

Section INTERACTION_POTENTIAL

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

Sets up interaction potential if requested. This section can not be repeated and can be optional.

This section cites following reference: [Guidon2008]

Subsections

None

Section keywords

Keyword descriptions

POTENTIAL_TYPE
POTENTIAL_TYPE SHORTRANGE
Which interaction potential should be used (Coulomb, longrange or shortrange).
This optional keyword expects a keyword. Default value: COULOMB
valid keywords:
  • COULOMB: Coulomb potential: 1/r
  • SHORTRANGE: Shortrange potential: erfc(omega*r)/r
  • LONGRANGE: Longrange potential: erf(omega*r)/r
  • MIX_CL: Mix coulomb and longrange potential: 1/r + erf(omega*r)/r
  • GAUSSIAN: Damped Gaussian potential: exp(-omega^2*r^2)
  • MIX_LG: Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)
  • IDENTITY: Overlap
  • TRUNCATED: Truncated coulomb potential: if(r
OMEGA
OMEGA 0.5
Parameter for short/longrange interaction
This optional keyword expects a real. Default value: 0.0000000000000000E+00
SCALE_COULOMB
SCALE_COULOMB 1.0
Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation
This optional keyword expects a real. Default value: 1.0000000000000000E+00
SCALE_LONGRANGE
SCALE_LONGRANGE 1.0
Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation
This optional keyword expects a real. Default value: 1.0000000000000000E+00
SCALE_GAUSSIAN
SCALE_GAUSSIAN 1.0
Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation
This optional keyword expects a real. Default value: 1.0000000000000000E+00
CUTOFF_RADIUS
CUTOFF_RADIUS 10.0
Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation
This required keyword expects a real. Default unit: [angstrom].
T_C_G_DATA
T_C_G_DATA /data/t_c_g.dat
Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function
This optional keyword expects a word. Default value: ../../t_c_g.dat


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