Section INTERACTION_POTENTIAL

• Sets up interaction potential if requested

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / HF / INTERACTION_POTENTIAL

• This section cannot be repeated and can be optional.

• This section cites the following references: [Guidon2008] [Guidon2009]

• Subsections

  • none

• Keywords

  • CUTOFF_RADIUS
  • OMEGA
  • POTENTIAL_TYPE
  • SCALE_COULOMB
  • SCALE_GAUSSIAN
  • SCALE_LONGRANGE
  • T_C_G_DATA

• Keyword descriptions

  CUTOFF_RADIUS
  	CUTOFF_RADIUS 10.0
  	Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  OMEGA
  	OMEGA 0.5
  	Parameter for short/longrange interaction
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  POTENTIAL_TYPE
  	POTENTIAL_TYPE SHORTRANGE
  	Which interaction potential should be used (Coulomb, longrange or shortrange).
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COULOMB
  	List of valid keywords: COULOMB Coulomb potential: 1/r GAUSSIAN Damped Gaussian potential: exp(-omega^2*r^2) IDENTITY Overlap LONGRANGE Longrange potential: erf(omega*r)/r MIX_CL Mix coulomb and longrange potential: 1/r + erf(omega*r)/r MIX_LG Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2) SHORTRANGE Shortrange potential: erfc(omega*r)/r TRUNCATED Truncated coulomb potential: if(r<R_c) 1/r else 0

  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 cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+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 cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+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 cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  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 cannot be repeated and it expects precisely one word.
  	Default value: ../../t_c_g.dat