| Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
PRINT /
WFN_MIX /
UPDATEORIG_IS_VIRTUAL {Logical} |
|
| The original MO (x) is a LUMO. | |
| This keyword cannot be repeated and it expects precisely one logical. |
ORIG_MARKED_STATE {Integer} |
|
| Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
ORIG_MO_INDEX {Integer} |
|
| Index of the original MO (x). Counting down in energy with HOMO=1 or up from LUMO=1, depending on ORIG_IS_VIRTUAL. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
ORIG_SCALE {Real} |
|
| Scaling factor of the result variable (b). | |
| This keyword cannot be repeated and it expects precisely one real. |
ORIG_SPIN_INDEX {Keyword} |
|
| Spin of the MO (x) to be modified. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ALPHA |
|
List of valid keywords:
|
RESULT_MARKED_STATE {Integer} |
|
| Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
RESULT_MO_INDEX {Integer} |
|
| Index of the MO (y) to be modified. Counting down in energy with HOMO=1 | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
RESULT_SCALE {Real} |
|
| Scaling factor of the result variable (a). | |
| This keyword cannot be repeated and it expects precisely one real. |
RESULT_SPIN_INDEX {Keyword} |
|
| Spin of the MO (y) to be modified. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ALPHA |
|
List of valid keywords:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |