Back to the main page of this manual  Input reference of CP2K version 2.3 (Revision 12341) 
APPLY_DELTA_PULSE  
Applies a delta kick to the initial wfn (only RTP for now  the EMD case is not yet implemented).  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .FALSE. 
ASPC_ORDER 3  
Speciefies how many steps will be used for extrapolation. One will be always used which is means X(t+dt)=X(t)  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 3 
DELTA_PULSE_DIRECTION 1 1 1  
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 optional keyword cannot be repeated and it expects precisely 3 integers.  
Default values: 1 0 0 
DELTA_PULSE_SCALE 0.01  
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 optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E03 
EPS_ITER 1.0E5  
Convergence criterium for the self consistent propagator loop.  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E07 
EXP_ACCURACY 1.0E6  
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 optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E09 
EXTRAPOLATION MOS  
Controls which quantity is extrapolated  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: MOS  
List of valid keywords:

HFX_BALANCE_IN_CORE  
If HFX is used, this keyword forces a redistribution/recalculation of the integrals, balanced with respect to the in core steps.  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .FALSE. 
INITIAL_WFN SCF_WFN  
Controls the initial WFN used for propagation.  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: SCF_WFN  
List of valid keywords:

MAT_EXP TAYLOR  
Which method should be used to calculate the exponential in the propagator. For Ehrenfest MD only the Taylor method works, for real time propagation diagonalization works as well.  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: ARNOLDI  
List of valid keywords:

MAX_ITER 10  
Maximal number of iterations for the self consistent propagator loop.  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 10 
PERIODIC  
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 optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .TRUE. 
PROPAGATOR ETRS  
Which propagator should be used for the orbitals  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: ETRS  
List of valid keywords:

SC_CHECK_START 3  
Speciefies how many iteration steps will be done without a check for self consistency. Can save some time in big calculations.  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 0 
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