Back to the main page of this manual  Input reference of CP2K version 7.0 
CP2K_INPUT /
FORCE_EVAL /
DFT /
KG_METHOD /
XC /
WF_CORRELATION /
RI_RPA /
RI_G0W0 /
IC
EPS_DIST {Real} 

Threshold where molecule and image molecule have to coincide. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.58753163E002 

Default unit:
[angstrom]

GW_EIGENVALUES {Real} ... 

List of GW eigenvalues from a previous GW calculation to be used in the optimization of the HOMO and the LUMO. The number of eigenvalues has to match CORR_MOS_OCC+CORR_MOS_VIRT for the IC calculation. Is only active if OPTIMIZE_HOMO_LUMO is true. [Edit on GitHub]  
This keyword cannot be repeated and it expects a list of reals.  
Default value:
2.72113839E+001 

Default unit:
[eV]

GW_EIGENVALUES_BETA {Real} ... 

List of beta GW eigenvalues from a previous GW calculation to be used in the optimization of the HOMO and the LUMO. The number of eigenvalues has to match CORR_MOS_OCC+CORR_MOS_VIRT for the IC calculation. Is only active if OPTIMIZE_HOMO_LUMO is true. [Edit on GitHub]  
This keyword cannot be repeated and it expects a list of reals.  
Default value:
2.72113839E+001 

Default unit:
[eV]

OPTIMIZE_HOMO_LUMO {Logical} 

If true, the image charge correction values are printed in a list, such that it can be used as input for a subsequent evGW calculation. [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. 

Alias names for this keyword: OPTIMIZE 
PRINT_IC_LIST {Logical} 

If true, the image charge correction values are printed in a list, such that it can be used as input for a subsequent evGW calculation. [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. 
Back to the main page of this manual or the CP2K home page  (Last update: 21.10.2019) 