Section RI

• Parameters influencing resolution of the identity (RI) that isused in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA).

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TDDFPT / XC / WF_CORRELATION / RI

• This section cannot be repeated.

• Subsections

  • OPT_RI_BASIS
  • RI_METRIC

• Keywords

  • CALC_COND_NUM
  • COL_BLOCK
  • DO_SVD
  • ERI_BLKSIZE
  • ROW_BLOCK

• Keyword descriptions

  CALC_COND_NUM
  	CALC_COND_NUM {Logical}
  	Calculate the condition number of the (P|Q) matrix for the RI methods.
  	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: CALC_CONDITION_NUMBER

  COL_BLOCK
  	COL_BLOCK {Integer}
  	Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1
  	Alias names for this keyword: COL_BLOCK_SIZE

  DO_SVD
  	DO_SVD {Logical}
  	Wether to perform a singular value decomposition instead of the Cholesky decomposition of the potential operator in the RI basis. Computationally expensive but numerically more stable. It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb potential is employed.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ERI_BLKSIZE
  	ERI_BLKSIZE {Integer} {Integer}
  	block sizes for tensors (only used if ERI_METHOD=MME). First value is the block size for ORB basis, second value is the block size for RI_AUX basis.
  	This keyword cannot be repeated and it expects precisely 2 integers.
  	Default values: 4 16

  ROW_BLOCK
  	ROW_BLOCK {Integer}
  	Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1
  	Alias names for this keyword: ROW_BLOCK_SIZE