Section PEXSI

• Parameters for the PEXSI solver to be used within OMEN.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TRANSPORT / PEXSI

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • NP_SYMB_FACT
  • ORDERING
  • ROW_ORDERING
  • VERBOSITY

• Keyword descriptions

  NP_SYMB_FACT
  	NP_SYMB_FACT {Integer}
  	Number of processors for PARMETIS/PT-SCOTCH. Only used if ORDERING is set to PARALLEL. If 0, the number of processors for PARMETIS/PT-SCOTCH will be set equal to the number of MPI ranks per pole. Note: if more than one processor is used, a segmentation fault may occur in the symbolic factorization phase.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  ORDERING
  	ORDERING {Keyword}
  	Ordering strategy for factorization and selected inversion.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SEQUENTIAL
  	List of valid keywords: MULTIPLE_MINIMUM_DEGREE Multiple minimum degree ordering (MMD_AT_PLUS_A option in SuperLU_DIST) PARALLEL Parallel ordering using ParMETIS/PT-SCOTCH (PARMETIS option in SuperLU_DIST) SEQUENTIAL Sequential ordering using METIS (METIS_AT_PLUS_A option in SuperLU_DIST)

  ROW_ORDERING
  	ROW_ORDERING {Keyword}
  	row permutation strategy for factorization and selected inversion.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NOROWPERM
  	List of valid keywords: LARGEDIAG Make diagonal entry larger than off diagonal (LargeDiag option in SuperLU_DIST) NOROWPERM No row permutation (NOROWPERM option in SuperLU_DIST)

  VERBOSITY
  	VERBOSITY {Keyword}
  	The level of output information.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SILENT
  	List of valid keywords: BASIC Without description, yet. DETAILED Without description, yet. SILENT Without description, yet.