Section MP2_GPW

• Parameters for the GPW approach

• Section path: CP2K_INPUT / ATOM / METHOD / XC / MP2 / MP2_GPW

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • CUTOFF
  • EPS_FILTER
  • EPS_GRID
  • PRINT_LEVEL
  • REL_CUTOFF

• Keyword descriptions

  CUTOFF
  	CUTOFF 300
  	The cutoff of the finest grid level in the MP2 gpw integration.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+02

  EPS_FILTER
  	EPS_FILTER 1.0E-6
  	Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-07

  EPS_GRID
  	EPS_GRID 1.0E-5
  	Determines a threshold for the GPW based integration
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  PRINT_LEVEL
  	PRINT_LEVEL HIGH
  	How much output is written by the individual groups.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SILENT
  	List of valid keywords: DEBUG Everything is written out, useful for debugging purposes only HIGH Lots of output LOW Little output MEDIUM Quite some output SILENT Almost no output
  	Alias names for this keyword: IOLEVEL

  REL_CUTOFF
  	REL_CUTOFF 50
  	Determines the grid at which a Gaussian is mapped.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E+01
  	Alias names for this keyword: RELATIVE_CUTOFF