Section WF_CORRELATION

• Sets up the wavefunction-based correlation methods as MP2, RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA).

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

• This section can be repeated.

• This section cites the following references: [DelBen2012] [DelBen2013] [DelBen2015] [DelBen2015b] [Rybkin2016] [Wilhelm2016] [Wilhelm2016b] [Wilhelm2017] [Wilhelm2018]

• Subsections

  • INTEGRALS
  • LOW_SCALING
  • MP2
  • PRINT
  • RI
  • RI_MP2
  • RI_RPA
  • RI_SOS_MP2

• Keywords

  • GROUP_SIZE
  • MEMORY
  • SCALE_S
  • SCALE_T

• Keyword descriptions

  GROUP_SIZE
  	GROUP_SIZE {Integer}
  	Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. The group size must be a divisor of the total number of MPI ranks. A smaller group size (for example the number of MPI ranks per node) accelerates the computation of integrals but a too large group size increases communication costs. A too small group size may lead to out of memory.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1
  	Alias names for this keyword: NUMBER_PROC

  MEMORY
  	MEMORY {Real}
  	Maximum allowed total memory usage during MP2 methods [MiB].
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.02400000E+003

  SCALE_S
  	SCALE_S {Real}
  	Scaling factor of the singlet energy component (opposite spin, OS) of the MP2, RI-MP2 and SOS-MP2 correlation energy.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SCALE_T
  	SCALE_T {Real}
  	Scaling factor of the triplet energy component (same spin, SS) of the MP2 and RI-MP2 correlation energy.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000