Section LRIGPW

• This section specifies optional parameters for LRIGPW.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KG_METHOD / LRIGPW

• This section cannot be repeated.

• This section cites the following reference: [Golze2017b]

• Subsections

  • none

• Keywords

  • DEBUG_LRI_INTEGRALS
  • DISTANT_PAIR_APPROXIMATION
  • DISTANT_PAIR_METHOD
  • DISTANT_PAIR_RADII
  • EPS_O3_INT
  • EXACT_1C_TERMS
  • LRI_OVERLAP_MATRIX
  • MAX_CONDITION_NUM
  • PPL_RI
  • RI_SINV
  • RI_STATISTIC
  • SHG_LRI_INTEGRALS

• Keyword descriptions

  DEBUG_LRI_INTEGRALS
  	DEBUG_LRI_INTEGRALS {Logical}
  	Debug the integrals needed for LRIGPW.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DISTANT_PAIR_APPROXIMATION
  	DISTANT_PAIR_APPROXIMATION {Logical}
  	Calculate distant pairs using an independent atom approximation.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DISTANT_PAIR_METHOD
  	DISTANT_PAIR_METHOD {Word}
  	Method used to separate pair density for distant pairs.Options: EW (equal weights); AW (atomic weights); SW (set weights); LW (shell function weights)
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: LW

  DISTANT_PAIR_RADII
  	DISTANT_PAIR_RADII {Real} {Real}
  	Inner and outer radii used in distant pair separation. Smooth interpolation between inner and outer radius is used.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default values: 8.00000000E+000 1.20000000E+001
  	Default unit: [bohr]

  EPS_O3_INT
  	EPS_O3_INT {Real}
  	Threshold for ABA and ABB integrals in LRI. This is used for screening in the KS and force calculations (tensor contractions).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-014

  EXACT_1C_TERMS
  	EXACT_1C_TERMS {Logical}
  	Don't use LRI for one center densities.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LRI_OVERLAP_MATRIX
  	LRI_OVERLAP_MATRIX {Keyword}
  	Specifies whether to calculate the inverse or the pseudoinverse of the overlap matrix of the auxiliary basis set. Calculating the pseudoinverse is necessary for very large auxiliary basis sets, but more expensive. Using the pseudoinverse, consistent forces are not guaranteed yet.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: INVERSE
  	List of valid keywords: AUTOSELECT Choose automatically for each pair whether to calculate the inverse or pseudoinverse based on the condition number of the overlap matrix for each pair. Calculating the pseudoinverse is much more expensive. INVERSE Calculate inverse of the overlap matrix. PSEUDO_INVERSE_DIAG Calculate the pseudoinverse of the overlap matrix by prior diagonalization. PSEUDO_INVERSE_SVD Calculate the pseuodinverse of the overlap matrix using singular value decomposition.

  MAX_CONDITION_NUM
  	MAX_CONDITION_NUM {Real}
  	If AUTOSELECT is chosen for LRI_OVERLAP_MATRIX, this keyword specifies that the pseudoinverse is calculated only if the LOG of the condition number of the lri overlap matrix is larger than the given value.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+001

  PPL_RI
  	PPL_RI {Logical}
  	Use LRI/RI for local pseudopotential.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  RI_SINV
  	RI_SINV {Word}
  	Approximation to be used for the inverse of the RI overlap matrix. INVF, INVS: exact inverse, apply directly for solver (F:full matrix, S:sparsematrix). AINV approximate inverse, use with PCG. NONE: no approximation used with CG solver.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: INVF

  RI_STATISTIC
  	RI_STATISTIC {Logical}
  	Print statistical information on the RI calculation.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SHG_LRI_INTEGRALS
  	SHG_LRI_INTEGRALS {Logical}
  	Uses the SHG (solid harmonic Gaussian) integral scheme instead of Obara-Saika
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.
  	This keyword cites the following reference: [Golze2017]