Back to the main page of this manual  Input reference of CP2K version 8.1 
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.  
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  
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.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E006 
EPS_LANCZOS {Real} 

Threshold used for lanczos estimates.  
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.  
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  
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.  
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.  
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.  
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.  
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  
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.  
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.  
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.  
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.  
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.  
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.  
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.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
3 

Alias names for this keyword: SIGN_SQRT_ORDER 
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