Section ERI

• Parameters for the electron repulsion integrals.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / ACTIVE_SPACE / ERI

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • CUTOFF_RADIUS
  • EPS_INTEGRAL
  • METHOD
  • OPERATOR
  • OPERATOR_PARAMETER
  • PERIODICITY

• Keyword descriptions

  CUTOFF_RADIUS
  	CUTOFF_RADIUS {Real}
  	Radius of operator interactions in non-periodic cases.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  EPS_INTEGRAL
  	EPS_INTEGRAL {Real}
  	Accuracy of ERIs that will be stored.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  METHOD
  	METHOD {Keyword}
  	Method used in ERI calculation.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GPW_HALF_TRANSFORM
  	List of valid keywords: FULL_GPW Use the GPW approach with MOs GPW_HALF_TRANSFORM Use the GPW approach for half-transformed MO ERIs

  OPERATOR
  	OPERATOR {Keyword}
  	Operator used in ERI calculation.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: <1/R>
  	List of valid keywords: <1/R> Coulomb operator <ERF(A*R)/R> Error function potential operator <ERFC(A*R)/R> Complementary error function potential operator <EXP(-A*R)/R> Yukawa potential operator <EXP(-A*R2)/R> Gaussian potential operator

  OPERATOR_PARAMETER
  	OPERATOR_PARAMETER {Real}
  	Range parameter for ERI operator.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E+000

  PERIODICITY
  	PERIODICITY {Integer} ...
  	Periodicity used for operators in ERI calclulation.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 1 1 1