Section INTEGRALS

• Parameters controlling how to compute integrals that are needed in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).

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

• This section cannot be repeated.

• Subsections

  • ERI_MME
  • INTERACTION_POTENTIAL
  • WFC_GPW

• Keywords

  • ERI_METHOD
  • SIZE_LATTICE_SUM

• Keyword descriptions

  ERI_METHOD
  	ERI_METHOD {Keyword}
  	Method for calculating periodic electron repulsion integrals (MME method is faster but experimental, forces not yet implemented).Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DEFAULT
  	List of valid keywords: DEFAULT Use default ERI method (for periodic systems: GPW, for molecules: OS, for MP2 and RI-MP2: GPW in any case). GPW Uses Gaussian Plane Wave method [DelBen2013]. MME Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic systems with orthorhombic cells). OS Use analytical Obara-Saika method.

  SIZE_LATTICE_SUM
  	SIZE_LATTICE_SUM {Integer}
  	Size of sum range L.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5