Section RI_MP2

• Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / WF_CORRELATION / RI_MP2

• This section cannot be repeated.

• This section cites the following reference: [DelBen2013]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • BLOCK_SIZE
  • NUMBER_INTEGRATION_GROUPS
  • PRINT_DGEMM_INFO

• Keyword descriptions

  SECTION_PARAMETERS
  	&RI_MP2 {Logical}
  	Putting the &RI_MP2 section activates RI-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.

  BLOCK_SIZE
  	BLOCK_SIZE {Integer}
  	Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1
  	Alias names for this keyword: MESSAGE_SIZE

  NUMBER_INTEGRATION_GROUPS
  	NUMBER_INTEGRATION_GROUPS {Integer}
  	Sets the number of integration groups of the communication scheme in RI-MP2.Integrals will be replicated such that each integration group has all integrals available. Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION section. Smaller groups reduce the communication costs but increase the memory developments. If the provided value is non-positive or not a divisor of the number of subgroups, the number of integration groups is determined automatically (default).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  PRINT_DGEMM_INFO
  	PRINT_DGEMM_INFO {Logical}
  	Print details about all DGEMM calls.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.