Back to the main page of this manual  Input reference of CP2K version 2023.1 (Development Version) 
CP2K_INPUT /
FORCE_EVAL /
DFT /
QS /
LRIGPW
DEBUG_LRI_INTEGRALS {Logical} 

Debug the integrals needed for LRIGPW. [Edit on GitHub]  
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 {Logical} 

Calculate distant pairs using an independent atom approximation. [Edit on GitHub]  
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 {Word} 

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

Inner and outer radii used in distant pair separation. Smooth interpolation between inner and outer radius is used. [Edit on GitHub]  
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 {Real} 

Threshold for ABA and ABB integrals in LRI. This is used for screening in the KS and force calculations (tensor contractions). [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E014 
EXACT_1C_TERMS {Logical} 

Don't use LRI for one center densities. [Edit on GitHub]  
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 {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. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
INVERSE 

List of valid keywords:

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. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
2.00000000E+001 
PPL_RI {Logical} 

Use LRI/RI for local pseudopotential. [Edit on GitHub]  
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 {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. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one word.  
Default value:
INVF 
RI_STATISTIC {Logical} 

Print statistical information on the RI calculation. [Edit on GitHub]  
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 {Logical} 

Uses the SHG (solid harmonic Gaussian) integral scheme instead of ObaraSaika [Edit on GitHub]  
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] 
Back to the main page of this manual or the CP2K home page  (Last update: 21.3.2023) 