Back to the main page of this manual  Input reference of CP2K version 9.0 
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
LS_SOLVER
CHECK_S_INV {Logical} 

Perform an accuracy check on the inverse/sqrt of the s matrix. [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. 
DYNAMIC_THRESHOLD {Logical} 

Should the threshold for the purification be chosen dynamically [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_FILTER {Real} 

Threshold used for filtering matrix operations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E006 
EPS_LANCZOS {Real} 

Threshold used for lanczos estimates. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E003 
EXTRAPOLATION_ORDER {Integer} 

Number of previous matrices used for the ASPC extrapolation of the initial guess. 0 implies that an atomic guess is used at each step. low (12) will result in a drift of the constant of motion during MD. high (>5) might be somewhat unstable, leading to more SCF iterations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
4 
FIXED_MU {Logical} 

Should the calculation be performed at fixed chemical potential, or should it be found fixing the number of electrons [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. 
MATRIX_CLUSTER_TYPE {Keyword} 

Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used.Furthermore, since screening is on matrix blocks, slightly more accurate results can be expected with molecular. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
ATOMIC 

List of valid keywords:

MAX_ITER_LANCZOS {Integer} 

Maximum number of lanczos iterations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
128 
MU {Real} 

Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E001 
NON_MONOTONIC {Logical} 

Should the purification be performed nonmonotonically. Relevant for TC2 only. [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. 
REPORT_ALL_SPARSITIES {Logical} 

Run the sparsity report at the end of the SCF [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. 
SIGN_METHOD {Keyword} 

Method used for the computation of the sign matrix. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
NEWTONSCHULZ 

List of valid keywords:


This keyword cites the following references: [Niklasson2003] [VandeVondele2012] 
SIGN_ORDER {Integer} 

Order of the method used for the computation of the sign matrix. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
2 
SINGLE_PRECISION_MATRICES {Logical} 

Matrices used within the LS code can be either double or single precision. [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. 
S_INVERSION {Keyword} 

Method used to compute the inverse of S. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
SIGN_SQRT 

List of valid keywords:

S_PRECONDITIONER {Keyword} 

Preconditions S with some appropriate form. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
ATOMIC 

List of valid keywords:

S_SQRT_METHOD {Keyword} 

Method for the caclulation of the sqrt of S. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
NEWTONSCHULZ 

List of valid keywords:

S_SQRT_ORDER {Integer} 

Order of the iteration method for the calculation of the sqrt of S. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
3 

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