Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
WF_CORRELATION /
RI_RPA /
RI_G0W0 /
IC
EPS_DIST {Real} |
|
Threshold where molecule and image molecule have to coincide. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.58753163E-002 |
|
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. | |
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. | |
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. | |
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. | |
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: 14.12.2021) |