Back to the main page of this manual  Input reference of CP2K version 7.0 
ACCURACY_REFINEMENT {Integer}  
If using density propagation some parts should be calculated with a higher accuracy than the rest to reduce numerical noise. This factor determines by how much the filtering threshold is reduced for these calculations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value: 100 
APPLY_DELTA_PULSE {Logical}  
Applies a delta kick to the initial wfn (only RTP for now  the EMD case is not yet implemented). [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. 
ASPC_ORDER {Integer}  
Speciefies how many steps will be used for extrapolation. One will be always used which is means X(t+dt)=X(t) [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value: 3 
DELTA_PULSE_DIRECTION {Integer} {Integer} {Integer}  
Direction of the applied electric field. The k vector is given as 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely 3 integers.  
Default values: 1 0 0 
DELTA_PULSE_SCALE {Real}  
Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no longer being periodic with the unit cell. The norm of k is the strength of the applied electric field in atomic units. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E003 
DENSITY_PROPAGATION {Logical}  
The density matrix is propagated instead of the molecular orbitals. This can allow a linear scaling simulation. The density matrix is filtered with the threshold based on the EPS_FILTER keyword from the LS_SCF section [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_ITER {Real}  
Convergence criterion for the self consistent propagator loop. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E007 
EXP_ACCURACY {Real}  
Accuracy for the taylor and pade approximation. This is only an upper bound bound since the norm used for the guess is an upper bound for the needed one. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E009 
HFX_BALANCE_IN_CORE {Logical}  
If HFX is used, this keyword forces a redistribution/recalculation of the integrals, balanced with respect to the in core steps. [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. 
INITIAL_WFN {Keyword}  
Controls the initial WFN used for propagation. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value: SCF_WFN  
List of valid keywords:

MAT_EXP {Keyword}  
Which method should be used to calculate the exponential in the propagator. It is recommended to use BCH when employing density_propagation and ARNOLDI otherwise. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value: ARNOLDI  
List of valid keywords:

MAX_ITER {Integer}  
Maximal number of iterations for the self consistent propagator loop. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value: 10 
MCWEENY_EPS {Real}  
Threshold after which McWeeny is terminated [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value: 0.00000000E+000 
MCWEENY_MAX_ITER {Integer}  
Determines the maximum amount of McWeeny steps used after each converged step in density propagation [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value: 1 
PERIODIC {Logical}  
Apply a deltakick that is compatible with periodic boundary conditions for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of the initial wfn. Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN, and not for restarts (RT_RESTART). [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. 
PROPAGATOR {Keyword}  
Which propagator should be used for the orbitals [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value: ETRS  
List of valid keywords:

SC_CHECK_START {Integer}  
Speciefies how many iteration steps will be done without a check for self consistency. Can save some time in big calculations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value: 0 
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