Section ERI_MME

• Parameters for the calculation of periodic electron repulsion integrals (ERI) using the Minimax-Ewald (MME) method. Note: N_MINIMAX is the only parameter to be tuned for accuracy, all other parameters can be left to default. MME method is faster than numerical GPW.

• Section path: CP2K_INPUT / TEST / ERI_MME_TEST / ERI_MME

• This section cannot be repeated.

• Subsections

  • CUTOFF_CALIB
  • ERI_MME_INFO

• Keywords

  • CUTOFF
  • DEBUG
  • DEBUG_NSUM_MAX
  • DEBUG_TOLERANCE
  • DO_CALIBRATE_CUTOFF
  • DO_ERROR_ESTIMATE
  • N_MINIMAX
  • PRINT_CALIB
  • SUM_PRECISION

• Keyword descriptions

  CUTOFF
  	CUTOFF {Real}
  	User-defined energy cutoff to be used only if DO_CALIBRATE_CUTOFF is set to .FALSE.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+002

  DEBUG
  	DEBUG {Logical}
  	debug mode (consistency of summation methods is checked).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DEBUG_NSUM_MAX
  	DEBUG_NSUM_MAX {Integer}
  	restrict debug mode for non-ortho cells to this number of summands. Sums with more terms are not checked.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1000000

  DEBUG_TOLERANCE
  	DEBUG_TOLERANCE {Real}
  	tolerance for rel. numerical error in debug mode.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  DO_CALIBRATE_CUTOFF
  	DO_CALIBRATE_CUTOFF {Logical}
  	Whether the energy cutoff shall be calibrated to minimize upper bound error estimate.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DO_ERROR_ESTIMATE
  	DO_ERROR_ESTIMATE {Logical}
  	Whether the error due to minimax approx. and cutoff shall be estimated
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  N_MINIMAX
  	N_MINIMAX {Integer}
  	Number of terms in minimax approximation of reciprocal space potential.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  PRINT_CALIB
  	PRINT_CALIB {Logical}
  	Print detailed info on calibration.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SUM_PRECISION
  	SUM_PRECISION {Real}
  	Terms in lattice sums are ignored if absolute value smaller than this value.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-016