Back to the main page of this manual  Input reference of CP2K version 8.1 
CP2K_INPUT /
ATOM /
METHOD /
XC /
WF_CORRELATION /
RI_RPA /
HF /
RI
&RI {Logical} 

controls the activation of RI  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
2C_MATRIX_FUNCTIONS {Keyword} 

Methods for matrix inverse and matrix square root.  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
CHOLESKY 

List of valid keywords:

CALC_COND_NUM {Logical} 

Calculate the condition number of integral matrices.  
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 
CHECK_2C_MATRIX {Logical} 

Report accuracy for the inverse/sqrt of the 2center integral matrix.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
CUTOFF_RADIUS {Real} 

The cutoff radius (in Angstrom) for the truncated Coulomb operator. Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
0.00000000E+000 

Default unit:
[angstrom]

EPS_EIGVAL {Real} 

Throw away linear combinations of RI basis functions with a small eigenvalue, this is applied only if 2C_MATRIX_FUNCTIONS DIAG  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E007 
EPS_FILTER {Real} 

Filter threshold for DBCSR tensor contraction.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E009 
EPS_FILTER_2C {Real} 

Filter threshold for 2c integrals. Default should be kept.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E012 
EPS_FILTER_MO {Real} 

Filter threshold for contraction of 3center integrals with MOs. Default should be kept.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E012 
EPS_LANCZOS {Real} 

Threshold used for lanczos estimates.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E003 
EPS_PGF_ORB {Real} 

Sets precision of the integral tensors.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E005 
EPS_STORAGE_SCALING {Real} 

Scaling factor to scale EPS_FILTER for storage of 3center integrals. Storage threshold will be EPS_FILTER*EPS_STORAGE_SCALING.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E002 
MAX_ITER_LANCZOS {Integer} 

Maximum number of lanczos iterations.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
500 
MEMORY_CUT {Integer} 

Memory reduction factor. For RI_FLAVOR RHO, this should be a square number (if not, the next greater square number is used).  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
9 
MIN_BLOCK_SIZE {Integer} 

Minimum tensor block size.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
3 
MIN_BLOCK_SIZE_MO {Integer} 

Minimum tensor block size for MOs.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
64 
OMEGA {Real} 

The range parameter for the short range operator (in 1/a0). Default is OMEGA from INTERACTION_POTENTIAL.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
0.00000000E+000 
RI_FLAVOR {Keyword} 

Flavor of RI: how to contract 3center integrals  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
RHO 

List of valid keywords:

RI_METRIC {Keyword} 

The type of RI operator. Default is POTENTIAL_TYPE from INTERACTION_POTENTIAL. The standard Coulomb operator cannot be used in periodic systems.  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
HFX 

List of valid keywords:

SQRT_ORDER {Integer} 

Order of the iteration method for the calculation of the sqrt of 2center integral matrix.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
3 
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