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_TYPE
  • TRUNCATION_RADIUS
  • TSHPSC_DATA

• Keyword descriptions

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

  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 Coulomg potential: erf(w*r)/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 {Real}
  	Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.29177209E+000
  	Default unit: [angstrom]

  TSHPSC_DATA
  	TSHPSC_DATA {Word}
  	Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: t_sh_p_s_c.dat