Section INTERACTION_POTENTIAL

• Parameters the interaction potential in computing the biel integrals

• Section path: CP2K_INPUT / ATOM / METHOD / XC / WF_CORRELATION / INTEGRALS / INTERACTION_POTENTIAL

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • OMEGA
  • POTENTIAL_DATA
  • POTENTIAL_TYPE
  • SCALE_COULOMB
  • SCALE_LONGRANGE
  • TRUNCATION_RADIUS

• Keyword descriptions

  OMEGA
  	OMEGA {Real}
  	Range separation parameter for the longrange or shortrange potential. Only valid when longrange or shortrange potential is requested.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-001

  POTENTIAL_DATA
  	POTENTIAL_DATA {Word}
  	Location of the file TShPSC.dat or t_c_g.dat that contains the data for the evaluation of the evaluation of the truncated potentials
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: t_sh_p_s_c.dat
  	Alias names for this keyword: TSHPSC_DATA, T_C_G_DATA

  POTENTIAL_TYPE
  	POTENTIAL_TYPE {Keyword}
  	Which interaction potential should be used (Coulomb, TShPSC operator).
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COULOMB
  	List of valid keywords: COULOMB Coulomb potential: 1/r LONGRANGE Longrange Coulomb potential: erf(w*r)/r) MIX_CL Mixed Coulomb/Longrange Coulomb potential SHORTRANGE Shortrange Coulomb potential: erfc(w*r)/r TRUNCATED Truncated Coulomb potential 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

  SCALE_COULOMB
  	SCALE_COULOMB {Real}
  	Scaling factor of (truncated) Coulomb potential in mixed (truncated) Coulomb/Longrange potential.Only valid when mixed potential is requested.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SCALE_LONGRANGE
  	SCALE_LONGRANGE {Real}
  	Scaling factor of longrange Coulomb potential in mixed (truncated) Coulomb/Longrange potential.Only valid when mixed potential is requested.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  TRUNCATION_RADIUS
  	TRUNCATION_RADIUS {Real}
  	Determines truncation radius for the truncated potentials. Only valid when doing truncated calculations
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.29177209E+000
  	Default unit: [angstrom]
  	Alias names for this keyword: CUTOFF_RADIUS