| Back to the main page of this manual | Input reference of CP2K version 2.3 (Revision 12341) |
| FRACTION 1.0 | |
| The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor. | |
| This optional keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 |
| PW_HFX FALSE | |
| Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only. | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| The lone keyword behaves as a switch to .TRUE. | |
| Default value: .FALSE. |
| PW_HFX_BLOCKSIZE 20 | |
| Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states. | |
| This optional keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 20 |
| TREAT_LSD_IN_CORE TRUE | |
| Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot | |
| This optional keyword cannot be repeated and it expects precisely one logical. | |
| Default value: .FALSE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 3.9.2012) |