| Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
TDDFPTCONVERGENCE {Real} |
|
| The convergence of the eigenvalues | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
|
| Alias names for this keyword: CONV |
DIAG_METHOD {Keyword} |
|
| Diagonalization method used in tddfpt | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DAVIDSON |
|
List of valid keywords:
|
|
| Alias names for this keyword: DIAGONALIZATION_METHOD, METHOD |
INVERT_S {Logical} |
|
| use the inverse of the overlap matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
|
| Alias names for this keyword: INVERT_OVERLAP |
KERNEL {Logical} |
|
| compute the kernel (debug purpose only) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
|
| Alias names for this keyword: DO_KERNEL |
LSD_SINGLETS {Logical} |
|
| compute singlets using lsd vxc kernel | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
MAX_KV {Integer} |
|
| maximal number of Krylov space vectors | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
60 |
|
| Alias names for this keyword: MAX_VECTORS |
NEV {Integer} |
|
| number of excitations to calculate | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
|
| Alias names for this keyword: N_EV, EV |
NLUMO {Integer} |
|
| number of additional unoccupied orbitals | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
5 |
NREORTHO {Integer} |
|
| number of reorthogonalization steps | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
2 |
|
| Alias names for this keyword: N_REORTHO, REORTHO, REORTHOGONALITAZIONS |
OE_CORR {Keyword} |
|
| Which type of orbital eigenvalue correction to use\n(to yield better HOMO-LUMO energies) | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
|
| Alias names for this keyword: ORBITAL_EIGENVALUES_CORRECTION |
PRECONDITIONER {Logical} |
|
| use the preconditioner (only for Davidson) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
|
| Alias names for this keyword: PRECOND |
RESTARTS {Integer} |
|
| maximal number subspace search restarts | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
5 |
|
| Alias names for this keyword: N_RESTARTS |
RES_ETYPE {Keyword} |
|
| (singlets/triplets) for restricted calculation | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
S |
|
List of valid keywords:
|
|
| Alias names for this keyword: RESTRICTED_EXCITATIONS_TYPE, RES_E_TYPE |
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |