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CP2K_INPUT /
EXT_RESTARTBINARY_RESTART_FILE_NAME {String} |
|
| Specifies the name of an additional restart file from which selected input sections are read in binary format (see SPLIT_RESTART_FILE). [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Alias names for this keyword: BINARY_RESTART_FILE |
CUSTOM_PATH {Word} |
|
| Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts. [Edit on GitHub] | |
| This keyword can be repeated and it expects precisely one word. |
RESTART_AVERAGES {Logical} |
|
| Restarts information for AVERAGES. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_BAND {Logical} |
|
| Restarts positions and velocities of the Band. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_BAROSTAT {Logical} |
|
| Restarts the barostat from the external file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_BAROSTAT_THERMOSTAT {Logical} |
|
| Restarts the barostat thermostat from the external file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_BSSE {Logical} |
|
| Restarts information for BSSE calculations. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_CELL {Logical} |
|
| Restarts the cell (and cell_ref) from the EXTERNAL file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_CONSTRAINT {Logical} |
|
| Restarts constraint section. It's necessary when doing restraint calculation to have a perfect energy conservation. For constraints only its use is optional. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_CORE_POS {Logical} |
|
| Takes the positions of the cores from the external file (only if shell-model) [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_CORE_VELOCITY {Logical} |
|
| Takes the velocities of the shells from the external file (only if shell-model) [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_COUNTERS {Logical} |
|
| Restarts the counters in MD schemes and optimization STEP [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_DEFAULT {Logical} |
|
| This keyword controls the default value for all possible restartable keywords, unless explicitly defined. For example setting this keyword to .FALSE. does not restart any quantity. If, at the same time, one keyword is set to .TRUE. only that quantity will be restarted. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
RESTART_DIMER {Logical} |
|
| Restarts information for DIMER geometry optimizations. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_FILE_NAME {String} |
|
| Specifies the name of restart file (or any other input file) to be read. Only fields relevant to a restart will be used (unless switched off with the keywords in this section) [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Alias names for this keyword: EXTERNAL_FILE |
RESTART_HELIUM_AVERAGES {Logical} |
|
| Restarts average properties from PINT%HELIUM%AVERAGES. [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. |
RESTART_HELIUM_DENSITIES {Logical} |
|
| Restarts helium density distributions from PINT%HELIUM%RHO. [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. |
RESTART_HELIUM_FORCE {Logical} |
|
| Restart helium forces exerted on the solute from PINT%HELIUM%FORCE. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_HELIUM_PERMUTATION {Logical} |
|
| Restart helium permutation state from PINT%HELIUM%PERM. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_HELIUM_POS {Logical} |
|
| Restart helium positions from PINT%HELIUM%COORD. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_HELIUM_RNG {Logical} |
|
| Restarts helium random number generators from PINT%HELIUM%RNG_STATE. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_METADYNAMICS {Logical} |
|
| Restarts hills from a previous metadynamics run from the EXTERNAL file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_OPTIMIZE_INPUT_VARIABLES {Logical} |
|
| Restart with the optimize input variables [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_PINT_GLE {Logical} |
|
| Restart GLE thermostat for beads from PINT%GLE. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_PINT_NOSE {Logical} |
|
| Restart Nose thermostat for beads from PINT%NOSE. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_PINT_POS {Logical} |
|
| Restart bead positions from PINT%BEADS%COORD. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_PINT_VEL {Logical} |
|
| Restart bead velocities from PINT%BEADS%VELOCITY. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_POS {Logical} |
|
| Takes the positions from the external file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_QMMM {Logical} |
|
| Restarts the following specific QMMM info: translation vectors. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_RANDOMG {Logical} |
|
| Restarts the random number generator from the external file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_RTP {Logical} |
|
| Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS. [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_SHELL_POS {Logical} |
|
| Takes the positions of the shells from the external file (only if shell-model) [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_SHELL_THERMOSTAT {Logical} |
|
| Restarts the shell thermostat from the external file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_SHELL_VELOCITY {Logical} |
|
| Takes the velocities of the shells from the external file (only if shell-model) [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_TEMPERATURE_ANNEALING {Logical} |
|
| Restarts external temperature when using TEMPERATURE_ANNEALING. [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. |
RESTART_THERMOSTAT {Logical} |
|
| Restarts the nose thermostats of the particles from the EXTERNAL file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_VEL {Logical} |
|
| Takes the velocities from the external file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
RESTART_WALKERS {Logical} |
|
| Restarts walkers informations from a previous metadynamics run from the EXTERNAL file [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
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