Back to the main page of this manual  Input reference of CP2K version 8.0 
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
WF_CORRELATION
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 
ERI_METHOD {Keyword} 

Method for calculating periodic electron repulsion integrals (MME method is faster but experimental, forces not yet implemented).ObaraSaika (OS) for the Coulomb operator can only be used for nonperiodic calculations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
GPW 

List of valid keywords:

GROUP_SIZE {Integer} 

Group size used in the computation of the integrals. To use all processors set GROUP_SIZE 1 (might lead to VERY high computation times).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 

Alias names for this keyword: NUMBER_PROC 
MEMORY {Real} 

Maximum allowed total memory usage during MP2 methods [MiB]. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.02400000E+003 
METHOD {Keyword} 

Which method should be used to compute the MP2 energy [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
DIRECT_CANONICAL 

List of valid keywords:


This keyword cites the following references: [DelBen2012] [DelBen2013] 
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 
SCALE_S {Real} 

Scaling factor of the singlet energy component (opposite spin, OS). [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
SCALE_T {Real} 

Scaling factor of the triplet energy component (same spin, SS). [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
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