TMC
References: Schonherr2014
A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- ALL_CONF_FILE_NAME
Type: string
Usage: ALL_CONF_FILE_NAME {filename}Description: file name for printing every single calculated configuration (e.g. for fitting).
- DOT_TREE
Type: string
Lone keyword: tmc_tree.dot
Usage: DOT_TREE {filename}Description: file name for GrapgViz dot file
- ENERGY_FILE_NAME
Type: string
Usage: ENERGY_FILE_NAME {filename}Description: input file name for the exact potential energy calculation.
- ESIMATE_ACC_PROB
Type: logical
Default: T
Usage: ESIMATE_ACC_PROB {LOGICAL}Description: set the estimation of the acceptance probability using run time information of the energy
- GROUP_ANALYSIS_NR
Type: integer
Default: 1
Lone keyword: 1
Usage: GROUP_ANALYSIS_NR {INTEGER}Description: amount of groups (cores) for analysing the configurations
- GROUP_CC_SIZE
Type: integer
Default: 0
Usage: GROUP_CC_SIZE {INTEGER}Description: amount of of CPUs per group for configurational change
- GROUP_ENERGY_NR
Type: integer
Default: 1
Usage: GROUP_ENERGY_NR {INTEGER}Description: amount of groups for exact energy calculation
- GROUP_ENERGY_SIZE
Type: integer
Default: 1
Usage: GROUP_ENERGY_SIZE {INTEGER}Description: amount of CPUs per group for energy calculation
- INFO_OUT_STEP_SIZE
Type: integer
Default: 1
Usage: INFO_OUT_STEP_SIZE {INTEGER}Description: the number the amount of calculated configurations between to output printings.
- MOVE_CENTER_OF_MASS
Type: logical
Default: F
Lone keyword: T
Usage: MOVE_CENTER_OF_MASS {LOGICAL}Description: Moves the center of mass of defined molecules (in volume moves)
- NR_TEMPERATURE
Type: integer
Default: 1
Usage: NR_TEMPERATURE {INTEGER}Description: the number of different temperature for parallel tempering
- NUM_MC_ELEM
Type: integer
Default: -1
Usage: NUM_MC_ELEM {INTEGER}Description: the minimum Markov Chain elements, to be sampled
- NUM_MV_ELEM_IN_CELL
Type: integer
Default: 0
Usage: NUM_MV_ELEM_IN_CELL {INTEGER}Description: the number of elements (atoms or molecules) moves in cell or sub box. if 0 all elements are moved once in a MC move
- PRESSURE
Type: real
Default: -1.00000000E+000
Usage: PRESSURE {REAL}Description: enables NPT calculation with specified constant pressure [bar]
- PRINT_CELL
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_CELL {LOGICAL}Description: printing the cell vectors of the Markov Chain elements
- PRINT_COORDS
Type: logical
Default: T
Lone keyword: T
Usage: PRINT_COORDS {LOGICAL}Description: printing coordinates of the Markov Chain elements
- PRINT_DIPOLE
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_DIPOLE {LOGICAL}Description: enables the calculation and printing the exact cell dipoles (only for QS methods)
- PRINT_ENERGIES
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_ENERGIES {LOGICAL}Description: printing the different calculated energies (approximated, scf and exact)
- PRINT_FORCES
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_FORCES {LOGICAL}Description: printing forces of the Markov Chain elements
- PRINT_ONLY_ACC
Type: logical
Default: T
Lone keyword: T
Usage: PRINT_ONLY_ACC {LOGICAL}Description: printing only accepted elements of the Markov Chain.
- PRINT_TEST_OUTPUT
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_TEST_OUTPUT {LOGICAL}Description: printing different values for regtest comparison
- RESTART_IN
Type: string
Lone keyword: xxx_unspecified_xxx
Usage: RESTART_IN {FILENAME}Description: if existing use the last restart file
- RESTART_OUT
Type: integer
Default: -1
Lone keyword: -9
Usage: RESTART_OUT {INTEGER}Description: 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
- RESULT_LIST_IN_MEMORY
Type: logical
Default: F
Usage: RESULT_LIST_IN_MEMORY {LOGICAL}Description: enables the storing of the whole Markov Chain
- RND_DETERMINISTIC
Type: integer
Default: -1
Usage: RND_DETERMINISTIC {INTEGER}Description: the initialisation number for the random number generator
- SPECULATIVE_CANCELING
Type: logical
Default: T
Usage: SPECULATIVE_CANCELING {LOGICAL}Description: enables or disables the speculative canceling. If we have further knowledge of acceptance probabilities using parent acceptance or the estimated energy.
- SUB_BOX
Type: real[ ]
Default: -1.00000000E+000
Usage: SUB_BOX {REAL} {REAL} {REAL} OR SUB_BOX {REAL} for cubicDescription: specifies the size ot the sub box. Standard moves only within subbox of random position, to compensate the potential difference of the approximate potential.
- TASK_TYPE
Type: string
Lone keyword: xxx_unspecified_xxx
Usage: TASK_TYPE {OPTION}Description: Select specialized types. Selectable: IDEAL_GAS (constant configuration energy E=0.0)
- TEMPERATURE
Type: real[ ]
Default: 3.30000000E+002
Usage: TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {REAL} …Description: one temperature OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 … If every single temperature is specified, do NOT use keyword NR_TEMPERATURE
- USE_SCF_ENERGY_INFO
Type: logical
Default: F
Lone keyword: T
Usage: USE_SCF_ENERGY_INFO {LOGICAL}Description: enables or disables the usage of SCF energy information for estimating the acceptance probability.
- VOLUME_ISOTROPIC
Type: logical
Default: T
Lone keyword: T
Usage: VOLUME_ISOTROPIC {LOGICAL}Description: volume move is equal in each direction