Back to the main page of this manual  Input reference of CP2K version 8.0 
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. [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 
COM_NL {Logical} 

Include non local commutator for periodic delta pulse. [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. 
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 
Back to the main page of this manual or the CP2K home page  (Last update: 3.4.2020) 