Section INTERACTION_POTENTIAL

• Parameters the interaction potential in computing the biel integrals

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / MP2 / INTERACTION_POTENTIAL

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • POTENTIAL_TYPE
  • TRUNCATION_RADIUS
  • TSHPSC_DATA

• Keyword descriptions

  POTENTIAL_TYPE
  	POTENTIAL_TYPE TSHPSC
  	Which interaction potential should be used (Coulomb, TShPSC operator).
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COULOMB
  	List of valid keywords: COULOMB Coulomb potential: 1/r TSHPSC TShPSC: 1/x - s/Rc -> for x<=Rc (1-s)/Rc - (x-Rc)/Rc^2 + (x-Rc)^2/Rc^3 - (2*n^2-7*n+9-4*s)*(x-Rc)^3/(Rc^4*(n^2-2*n+1)*(n-1)) + (6-3*s-4*n+n^2)*(x-Rc)^4/(Rc^5*(n^4-4*n^3+6*n^2-4*n+1)) -> for Rc<x<=n*Rc (4th order polynomial) 0 -> for x>n*Rc

  TRUNCATION_RADIUS
  	TRUNCATION_RADIUS 10.0
  	Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.29177209E+00
  	Default unit: [angstrom]

  TSHPSC_DATA
  	TSHPSC_DATA /DATA/T_SH_P_S_C.DAT
  	Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: ../../t_sh_p_s_c.dat