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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: 1.58753163E-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. [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: 17.8.2019) |