Section TMC

• A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements

• Section path: CP2K_INPUT / MOTION / TMC

• This section cannot be repeated.

• This section cites the following reference: [Schonherr2014]

• Subsections

  • MOVE_TYPE
  • NMC_MOVES
  • TMC_ANALYSIS
  • TMC_ANALYSIS_FILES

• Keywords

  • ALL_CONF_FILE_NAME
  • DOT_TREE
  • ENERGY_FILE_NAME
  • ESIMATE_ACC_PROB
  • GROUP_ANLYSIS_NR
  • GROUP_CC_SIZE
  • GROUP_ENERGY_NR
  • GROUP_ENERGY_SIZE
  • INFO_OUT_STEP_SIZE
  • MOVE_CENTER_OF_MASS
  • NR_TEMPERATURE
  • NUM_MC_ELEM
  • NUM_MV_ELEM_IN_CELL
  • PRESSURE
  • PRINT_CELL
  • PRINT_COORDS
  • PRINT_DIPOLE
  • PRINT_ENERGIES
  • PRINT_FORCES
  • PRINT_ONLY_ACC
  • PRINT_TEST_OUTPUT
  • RESTART_IN
  • RESTART_OUT
  • RESULT_LIST_IN_MEMORY
  • RND_DETERMINISTIC
  • SPECULATIVE_CANCELING
  • SUB_BOX
  • TASK_TYPE
  • TEMPERATURE
  • USE_SCF_ENERGY_INFO
  • VOLUME_ISOTROPIC

• Keyword descriptions

  ALL_CONF_FILE_NAME
  	ALL_CONF_FILE_NAME {String}
  	file name for printing every single calculated configuration (e.g. for fitting).
  	This keyword cannot be repeated and it expects precisely one string.

  DOT_TREE
  	DOT_TREE {Word}
  	file name for GrapgViz dot file
  	This keyword cannot be repeated and it expects precisely one word.

  ENERGY_FILE_NAME
  	ENERGY_FILE_NAME {Word}
  	input file name for the exact potential energy calculation.
  	This keyword cannot be repeated and it expects precisely one word.

  ESIMATE_ACC_PROB
  	ESIMATE_ACC_PROB {Logical}
  	set the estimation of the acceptance probability using run time information of the energy
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  GROUP_ANLYSIS_NR
  	GROUP_ANLYSIS_NR {Integer}
  	amount of groups (cores) for analysing the configurations
  	This keyword cannot be repeated and it expects precisely one integer.
  	The lone keyword defaults to 1
  	Default value: 1

  GROUP_CC_SIZE
  	GROUP_CC_SIZE {Integer}
  	amount of of CPUs per group for configurational change
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  GROUP_ENERGY_NR
  	GROUP_ENERGY_NR {Integer}
  	amount of groups for exact energy calculation
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  GROUP_ENERGY_SIZE
  	GROUP_ENERGY_SIZE {Integer}
  	amount of CPUs per group for energy calculation
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  INFO_OUT_STEP_SIZE
  	INFO_OUT_STEP_SIZE {Integer}
  	the number the amount of calculated configurations between to output printings.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  MOVE_CENTER_OF_MASS
  	MOVE_CENTER_OF_MASS {Logical}
  	Moves the center of mass of defined molecules (in volume moves)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NR_TEMPERATURE
  	NR_TEMPERATURE {Integer}
  	the number of different temperature for parallel tempering
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NUM_MC_ELEM
  	NUM_MC_ELEM {Integer}
  	the minimum Markov Chain elements, to be sampled
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  NUM_MV_ELEM_IN_CELL
  	NUM_MV_ELEM_IN_CELL {Integer}
  	the number of elements (atoms or molecules) moves in cell or sub box.if 0 all elements are moved once in a MC move
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  PRESSURE
  	PRESSURE {Real}
  	enables NPT calculation with specified constant pressure [bar]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  PRINT_CELL
  	PRINT_CELL {Logical}
  	printing the cell vectors of the Markov Chain elements
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PRINT_COORDS
  	PRINT_COORDS {Logical}
  	printing coordinates of the Markov Chain elements
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  PRINT_DIPOLE
  	PRINT_DIPOLE {Logical}
  	enables the calculation and printing the exact cell dipoles (only for QS methods)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PRINT_ENERGIES
  	PRINT_ENERGIES {Logical}
  	printing the different calculated energies (approximated, scf and exact)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PRINT_FORCES
  	PRINT_FORCES {Logical}
  	printing forces of the Markov Chain elements
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PRINT_ONLY_ACC
  	PRINT_ONLY_ACC {Logical}
  	printing only accepted elements of the Markov Chain.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  PRINT_TEST_OUTPUT
  	PRINT_TEST_OUTPUT {Logical}
  	printing different values for regtest comparison
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  RESTART_IN
  	RESTART_IN {Word}
  	if existing use the last restart file
  	This keyword cannot be repeated and it expects precisely one word.

  RESTART_OUT
  	RESTART_OUT {Integer}
  	Defines the frequency to write restart files. If no frequency is specified (lone keyword) the restart file is written at the end (only). If the value is 0, no restart file is written at all. The frequency specifies is related to the calculated Markov chain elements
  	This keyword cannot be repeated and it expects precisely one integer.
  	The lone keyword defaults to -9
  	Default value: -1

  RESULT_LIST_IN_MEMORY
  	RESULT_LIST_IN_MEMORY {Logical}
  	enables the storing of the whole Markov Chain
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  RND_DETERMINISTIC
  	RND_DETERMINISTIC {Integer}
  	the initialisation number for the random number generator
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  SPECULATIVE_CANCELING
  	SPECULATIVE_CANCELING {Logical}
  	enables or disables the speculative canceling. If we have further knowledge of acceptance probabilities using parent acceptance or the estimated energy.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  SUB_BOX
  	SUB_BOX {Real} ...
  	specifies the size ot the sub box. Standard moves only within subbox of random position, to compensate the potential difference of the approximate potential.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: -1.00000000E+000

  TASK_TYPE
  	TASK_TYPE {Word}
  	Select specialized types. Selectable:IDEAL_GAS (constant configuration energy E=0.0),
  	This keyword cannot be repeated and it expects precisely one word.

  TEMPERATURE
  	TEMPERATURE {Real} ...
  	one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 3.30000000E+002

  USE_SCF_ENERGY_INFO
  	USE_SCF_ENERGY_INFO {Logical}
  	enables or disables the usage of SCF energy information for estimating the acceptance probability.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  VOLUME_ISOTROPIC
  	VOLUME_ISOTROPIC {Logical}
  	volume move is equal in each direction
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.