Back to the main page of this manual  Input reference of CP2K version 9.0 
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
WF_CORRELATION /
RI
CALC_COND_NUM {Logical} 

Calculate the condition number of the (PQ) matrix for the RI methods. [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. 

Alias names for this keyword: CALC_CONDITION_NUMBER 
COL_BLOCK {Integer} 

Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RIRPA and RISOSMP2Laplace. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 

Alias names for this keyword: COL_BLOCK_SIZE 
DO_SVD {Logical} 

Wether to perform a singular value decomposition instead of the Cholesky decomposition of the potential operator in the RI basis. Computationally expensive but numerically more stable. It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb potential is employed. [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. 
EPS_SVD {Real} 

Include all singular vectors with a singular value smaller than EPS_SVD. Is used to provide info on smallest eigenvalues. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E003 
ERI_BLKSIZE {Integer} {Integer} 

block sizes for tensors (only used if ERI_METHOD=MME). First value is the block size for ORB basis, second value is the block size for RI_AUX basis. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely 2 integers.  
Default values:
4 16 
ROW_BLOCK {Integer} 

Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RIRPA and RISOSMP2Laplace. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 

Alias names for this keyword: ROW_BLOCK_SIZE 
Back to the main page of this manual or the CP2K home page  (Last update: 17.6.2021) 