Back to the main page of this manual  Input reference of CP2K version 8.1 
CP2K_INPUT /
FORCE_EVAL /
DFT /
REAL_TIME_PROPAGATION
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.  
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).  
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)  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
3 
COM_NL {Logical} 

Include non local commutator for periodic delta pulse.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
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.  
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.  
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  
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.  
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.  
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.  
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.  
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.  
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.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
10 
MCWEENY_EPS {Real} 

Threshold after which McWeeny is terminated  
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  
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).  
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  
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.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
0 
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