Documentation for module tmc_file_io

- writing and printing the files, trajectory (pos, cell, dipoles) as well as restart files - usually just the Markov Chain elements are regarded, the elements beside this trajectory are neglected - futrthermore (by option) just the accepted configurations are print out to reduce the file sizes

source: tmc_file_io.F
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public Subroutines/Functions:

close the files for reading configurations data to analyze
opens the files for reading configurations data to analyze
placing a character string at the end of a file name (before the file extention)
placing an integer at the end of a file name (before the file extention)
placing the temperature at the end of a file name (before the file extention)
prints out the TMC restart files with all last configurations and counters etc.
read the trajectory element from a file from sub tree element
reads the TMC restart file with all last configurations and counters etc.
writes the cell dipoles in dipole trajectory file
writes the trajectory element in a file from sub tree element
select the correct configuration to print out the (coordinates, forces, cell ...)

SUBROUTINEanalyse_files_close(tmc_ana)

close the files for reading configurations data to analyze

Arguments:
POINTER
:: tmc_ana ...

SUBROUTINEanalyse_files_open(tmc_ana, stat, dir_ind)

opens the files for reading configurations data to analyze

Arguments:
POINTER
:: tmc_ana ...
INTEGER
:: stat ...
INTEGER,
OPTIONAL
:: dir_ind ...

FUNCTIONexpand_file_name_char(file_name, extra)

placing a character string at the end of a file name (before the file extention)

Return Value ::
the new filename
Arguments:
CHARACTER(*)
:: file_name original file name
CHARACTER(*)
:: extra string to be added before the file extention

FUNCTIONexpand_file_name_int(file_name, ivalue)

placing an integer at the end of a file name (before the file extention)

Return Value ::
the new filename
Arguments:
CHARACTER(*)
:: file_name original file name
INTEGER
:: ivalue number to be added

FUNCTIONexpand_file_name_temp(file_name, rvalue)

placing the temperature at the end of a file name (before the file extention)

Return Value ::
the new filename
Arguments:
CHARACTER(*)
:: file_name original file name
REAL(dp)
:: rvalue temperature to be added

SUBROUTINEread_element_from_file(elem, tmc_ana, conf_nr, stat)

read the trajectory element from a file from sub tree element

Arguments:
TYPE(tree_type),
POINTER
:: elem actual tree element to be printed out
POINTER
:: tmc_ana TMC analysis environment parameters
INTEGER
:: conf_nr Markov chain element number (input the old number and read only if conf nr from file is greater
INTEGER
:: stat ...

SUBROUTINEread_restart_file(tmc_env, job_counts, timings, file_name)

reads the TMC restart file with all last configurations and counters etc.

Arguments:
POINTER
:: tmc_env the tmc environment, storing result lists and counters an in temperatures
INTEGER
:: job_counts(:) the counters for counting the submitted different job types
REAL(dp)
:: timings(4) ...
CHARACTER(*)
:: file_name the restart file name

SUBROUTINEwrite_dipoles_in_file(file_name, conf_nr, dip, file_ext)

writes the cell dipoles in dipole trajectory file

Arguments:
:: file_name ...
INTEGER
:: conf_nr ...
REAL(dp),
POINTER
:: dip(:) ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: file_ext ...

SUBROUTINEwrite_element_in_file(elem, tmc_params, temp_index, file_name, conf_nr, conf_info)

writes the trajectory element in a file from sub tree element

Arguments:
TYPE(tree_type),
POINTER
:: elem actual tree element to be printed out
POINTER
:: tmc_params TMC environment parameters
INTEGER,
OPTIONAL
:: temp_index ...
CHARACTER(*),
OPTIONAL
:: file_name file name will be extended by type of file (pos, cell,...)
INTEGER,
OPTIONAL
:: conf_nr Markov chain element number
CHARACTER(*),
OPTIONAL
:: conf_info whole header line

SUBROUTINEwrite_result_list_element(result_list, result_count, conf_updated, accepted, tmc_params)

select the correct configuration to print out the (coordinates, forces, cell ...)

Arguments:
POINTER
:: result_list(:) list of configurations for each temperature
INTEGER,
POINTER
:: result_count(:) list with number of Markov Chain number for each teperature (index 0 for global tree)
INTEGER
:: conf_updated index of the updated (modified element)
LOGICAL,
INTENT(in)
:: accepted acceptance flag
POINTER
:: tmc_params TMC environment parameters