Section WFC_GPW

• Parameters for the GPW approach in Wavefunction-based Correlation methods

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • CUTOFF
  • DO_CHOLESKY_SUBGROUPS
  • EPS_FILTER
  • EPS_GRID
  • EPS_PGF_ORB_S
  • MULTIPOLE_TWO_CENT_INT
  • PRINT_LEVEL
  • REL_CUTOFF
  • SIZE_CHOLESKY_SUBGROUP

• Keyword descriptions

  CUTOFF
  	CUTOFF {Real}
  	The cutoff of the finest grid level in the MP2 gpw integration.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+002

  DO_CHOLESKY_SUBGROUPS
  	DO_CHOLESKY_SUBGROUPS {Logical}
  	Compute the Cholesky decomposition of V and S (Coulomb and overlap matrix in the RI basis in two different subgroups. May be benefitial for very large systems where cp_fm_cholesky_decompose is expensive. Is only needed for RI with the overlap metric.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: DCS

  EPS_FILTER
  	EPS_FILTER {Real}
  	Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-009

  EPS_GRID
  	EPS_GRID {Real}
  	Determines a threshold for the GPW based integration
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-008

  EPS_PGF_ORB_S
  	EPS_PGF_ORB_S {Real}
  	Screening for overlap matrix in RI. Usually, it is best to choose this parameter to be very small since the inversion of overlap matrix might be ill-conditioned.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-010

  MULTIPOLE_TWO_CENT_INT
  	MULTIPOLE_TWO_CENT_INT {Logical}
  	Use fast algorithm to calculate two-center RI integrals based on multipole expansion
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PRINT_LEVEL
  	PRINT_LEVEL {Keyword}
  	How much output is written by the individual groups.
  	This 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 {Real}
  	Determines the grid at which a Gaussian is mapped.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E+001
  	Alias names for this keyword: RELATIVE_CUTOFF

  SIZE_CHOLESKY_SUBGROUP
  	SIZE_CHOLESKY_SUBGROUP {Integer}
  	Number of MPI ranks for a single Cholesky subgroup. -1: half of the total number of MPI ranks, -2: biggest square number smaller than the total number of MPI ranks, number between 1 and (#MPI ranks)/2: this size is used.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1
  	Alias names for this keyword: SIZE_CS