| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
PRINT /
ACTIVE_SPACE /
LOCALIZE&LOCALIZE {Logical} |
|
| controls the activation of the MOS localization procedure | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CG_PO {Logical} |
|
| Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, steepest descent is used instead. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
CPO_GUESS {Keyword} |
|
| Initial guess for coefficients if METHOD GAPO is used | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ATOMIC |
|
List of valid keywords:
|
CPO_GUESS_SPACE {Keyword} |
|
| Orbital space from which initial guess for coefficients is determined if METHOD GAPO and CPO_GUESS ATOMIC are employed | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
WAN |
|
List of valid keywords:
|
CRAZY_SCALE {Real} |
|
| scale angles | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
CRAZY_USE_DIAG {Logical} |
|
| Use diagonalization (slow) or pade based calculation of matrix exponentials. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ENERGY_RANGE {Real} {Real} |
|
| Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range. | |
| This keyword cannot be repeated and it expects precisely 2 reals. | |
Default values:
0.00000000E+000 0.00000000E+000 |
|
Default unit:
[eV]
|
EPS_LOCALIZATION {Real} |
|
| Tolerance used in the convergence criterion of the localization methods. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
EPS_OCCUPATION {Real} |
|
| Tolerance in the occupation number to select only fully occupied orbitals for the rotation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-008 |
JACOBI_FALLBACK {Logical} |
|
| Use Jacobi method in case no convergence was achieved by using the crazy rotations method. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
JACOBI_REFINEMENT {Logical} |
|
| Use Jacobi method to refine the localisation obtained by SCDM | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
LIST {Integer} ... or a range {Integer}..{Integer} |
|
| Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes). | |
| This keyword can be repeated and it expects a list of integers. |
LIST_UNOCCUPIED {Integer} ... or a range {Integer}..{Integer} |
|
| Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes). | |
| This keyword can be repeated and it expects a list of integers. |
LOCHOMO_RESTART_FILE_NAME {String} |
|
| File name where to read the MOS fromwhich to restart the localization procedure for occupied states | |
| This keyword cannot be repeated and it expects precisely one string. |
LOCLUMO_RESTART_FILE_NAME {String} |
|
| File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states | |
| This keyword cannot be repeated and it expects precisely one string. |
LOCMIXD_RESTART_FILE_NAME {String} |
|
| File name where to read the MOS fromwhich to restart the localization procedure for MIXED states | |
| This keyword cannot be repeated and it expects precisely one string. |
MAX_CRAZY_ANGLE {Real} |
|
| Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable). | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E-001 |
|
Default unit:
[rad]
|
MAX_ITER {Integer} |
|
| Maximum number of iterations used for localization methods | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10000 |
METHOD {Keyword} |
|
| Method of optimization if any | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
JACOBI |
|
List of valid keywords:
|
MIN_OR_MAX {Keyword} |
|
| Requires the maximization of the spread of the wfn | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
SPREADMIN |
|
List of valid keywords:
|
NEXTRA {Integer} |
|
| Number of orbitals above fully occupied MOs to be localized, up to now only valid in combination with GPW. This keyword has to be present for STATES MIXED option. Otherwise, only the fully occupied MOs are localized. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
OPERATOR {Keyword} |
|
| Type of opertator which defines the spread functional | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
BERRY |
|
List of valid keywords:
|
OUT_ITER_EACH {Integer} |
|
| Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
100 |
RESTART {Logical} |
|
| Restart the localization from a set of orbitals read from a localization restart file. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
STATES {Keyword} |
|
| Which states to localize, LUMO up to now only available in GPW | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
OCCUPIED |
|
List of valid keywords:
|
USE_HISTORY {Logical} |
|
| Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant. | |
| 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: 31.12.2022) |