Section ERI_MME

• Parameters for the calculation of 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. Method may not yet be sufficiently accurate since the number of terms in minimax approximation is limited to 15 in the current implementation.

• Section path: CP2K_INPUT / TEST / ERI_MME_TEST / ERI_MME

• This section cannot be repeated.

• Subsections

  • CUTOFF_CALIB
  • ERI_MME_INFO

• Keywords

  • CUTOFF
  • DO_CALIBRATE_CUTOFF
  • DO_CALIBRATE_GR_SWITCH
  • N_MINIMAX
  • PRINT_CALIB

• 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

  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_CALIBRATE_GR_SWITCH
  	DO_CALIBRATE_GR_SWITCH {Logical}
  	Whether the optimal compound exponent for switching between G and R space summation shall be calibrated w.r.t. CPU time. Not implemented for non-orthorhombic cells. Note: this feature is experimental.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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: 15

  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.