Section RI_SOS_MP2

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

• Section path: CP2K_INPUT / ATOM / METHOD / XC / WF_CORRELATION / RI_SOS_MP2

• This section cannot be repeated.

• This section cites the following reference: [DelBen2013]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • NUM_INTEG_GROUPS
  • QUADRATURE_POINTS

• Keyword descriptions

  SECTION_PARAMETERS
  	&RI_SOS_MP2 {Logical}
  	Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NUM_INTEG_GROUPS
  	NUM_INTEG_GROUPS {Integer}
  	Number of groups for the integration in the Laplace method. Each groups processes the same amount of quadrature points. It must be a divisor of the number of quadrature points and NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

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