| Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
LINRES /
EPR /
PRINT /
G_TENSOR /
XC /
HF /
RI /
LOCALIZE&LOCALIZE {Logical} |
|
| controls the activation of the MOS localization procedure [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. |
CG_PO {Logical} |
|
| Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, steepest descent is used instead. [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:
.TRUE. |
CPO_GUESS {Keyword} |
|
| Initial guess for coefficients if METHOD GAPO is used [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
WAN |
|
List of valid keywords:
|
CRAZY_SCALE {Real} |
|
| scale angles [Edit on GitHub] | |
| 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. [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. |
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. [Edit on GitHub] | |
| 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. [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| 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. [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:
.TRUE. |
JACOBI_REFINEMENT {Logical} |
|
| Use Jacobi method to refine the localisation obtained by SCDM [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. |
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). [Edit on GitHub] | |
| 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). [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| 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). [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10000 |
METHOD {Keyword} |
|
| Method of optimization if any [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| 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. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
OPERATOR {Keyword} |
|
| Type of opertator which defines the spread functional [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| 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. [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. |
STATES {Keyword} |
|
| Which states to localize, LUMO up to now only available in GPW [Edit on GitHub] | |
| 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. [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: 24.3.2023) |