Section RI_LAPLACE

• Parameters influencing the RI-SOS-MP2-Laplace method

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / WF_CORRELATION / RI_LAPLACE

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • QUADRATURE_POINTS
  • SIZE_INTEG_GROUP

• Keyword descriptions

  QUADRATURE_POINTS
  	QUADRATURE_POINTS 6
  	Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5
  	Alias names for this keyword: LAPLACE_NUM_QUAD_POINTS

  SIZE_INTEG_GROUP
  	SIZE_INTEG_GROUP 16
  	Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1
  	Alias names for this keyword: LAPLACE_GROUP_SIZE