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(git:6a2e663)
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(git:6a2e663)
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Functions/Subroutines | |
| character(len=default_path_length) function, public | expand_file_name_char (file_name, extra) |
| placing a character string at the end of a file name (before the file extension) More... | |
| character(len=default_path_length) function, public | expand_file_name_temp (file_name, rvalue) |
| placing the temperature at the end of a file name (before the file extension) More... | |
| character(len=default_path_length) function, public | expand_file_name_int (file_name, ivalue) |
| placing an integer at the end of a file name (before the file extension) More... | |
| subroutine, public | print_restart_file (tmc_env, job_counts, timings) |
| prints out the TMC restart files with all last configurations and counters etc. More... | |
| subroutine, public | read_restart_file (tmc_env, job_counts, timings, file_name) |
| reads the TMC restart file with all last configurations and counters etc. More... | |
| subroutine, public | write_result_list_element (result_list, result_count, conf_updated, accepted, tmc_params) |
| select the correct configuration to print out the (coordinates, forces, cell ...) More... | |
| subroutine, public | write_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 More... | |
| subroutine, public | write_dipoles_in_file (file_name, conf_nr, dip, file_ext) |
| writes the cell dipoles in dipole trajectory file More... | |
| subroutine, public | read_element_from_file (elem, tmc_ana, conf_nr, stat) |
| read the trajectory element from a file from sub tree element More... | |
| subroutine, public | analyse_files_open (tmc_ana, stat, dir_ind) |
| opens the files for reading configurations data to analyze More... | |
| subroutine, public | analyse_files_close (tmc_ana) |
| close the files for reading configurations data to analyze More... | |
| character(len=default_path_length) function, public tmc_file_io::expand_file_name_char | ( | character(len=*) | file_name, |
| character(len=*) | extra | ||
| ) |
placing a character string at the end of a file name (before the file extension)
| file_name | original file name |
| extra | string to be added before the file extension |
Definition at line 101 of file tmc_file_io.F.
| character(len=default_path_length) function, public tmc_file_io::expand_file_name_temp | ( | character(len=*) | file_name, |
| real(kind=dp) | rvalue | ||
| ) |
placing the temperature at the end of a file name (before the file extension)
| file_name | original file name |
| rvalue | temperature to be added |
Definition at line 128 of file tmc_file_io.F.
| character(len=default_path_length) function, public tmc_file_io::expand_file_name_int | ( | character(len=*) | file_name, |
| integer | ivalue | ||
| ) |
placing an integer at the end of a file name (before the file extension)
| file_name | original file name |
| ivalue | number to be added |
Definition at line 165 of file tmc_file_io.F.
| subroutine, public tmc_file_io::print_restart_file | ( | type(tmc_env_type), pointer | tmc_env, |
| integer, dimension(:) | job_counts, | ||
| real(kind=dp), dimension(4) | timings | ||
| ) |
prints out the TMC restart files with all last configurations and counters etc.
| tmc_env | the tmc environment, storing result lists and counters an in temperatures |
| job_counts | the counters for counting the submitted different job types |
| timings | ... |
Definition at line 207 of file tmc_file_io.F.
| subroutine, public tmc_file_io::read_restart_file | ( | type(tmc_env_type), pointer | tmc_env, |
| integer, dimension(:) | job_counts, | ||
| real(kind=dp), dimension(4) | timings, | ||
| character(len=*) | file_name | ||
| ) |
reads the TMC restart file with all last configurations and counters etc.
| tmc_env | the tmc environment, storing result lists and counters an in temperatures |
| job_counts | the counters for counting the submitted different job types |
| timings | ... |
| file_name | the restart file name |
Definition at line 276 of file tmc_file_io.F.
| subroutine, public tmc_file_io::write_result_list_element | ( | type(elem_array_type), dimension(:), pointer | result_list, |
| integer, dimension(:), pointer | result_count, | ||
| integer | conf_updated, | ||
| logical, intent(in) | accepted, | ||
| type(tmc_param_type), pointer | tmc_params | ||
| ) |
select the correct configuration to print out the (coordinates, forces, cell ...)
| result_list | list of configurations for each temperature |
| result_count | list with number of Markov Chain number for each teperature (index 0 for global tree) |
| conf_updated | index of the updated (modified element) |
| accepted | acceptance flag |
| tmc_params | TMC environment parameters |
Definition at line 363 of file tmc_file_io.F.
| subroutine, public tmc_file_io::write_element_in_file | ( | type(tree_type), pointer | elem, |
| type(tmc_param_type), pointer | tmc_params, | ||
| integer, optional | temp_index, | ||
| character(len=*), optional | file_name, | ||
| integer, optional | conf_nr, | ||
| character(len=*), optional | conf_info | ||
| ) |
writes the trajectory element in a file from sub tree element
| elem | actual tree element to be printed out |
| tmc_params | TMC environment parameters |
| temp_index | ... |
| file_name | file name will be extended by type of file (pos, cell,...) |
| conf_nr | Markov chain element number |
| conf_info | whole header line |
Definition at line 419 of file tmc_file_io.F.
| subroutine, public tmc_file_io::write_dipoles_in_file | ( | character(len=default_path_length) | file_name, |
| integer | conf_nr, | ||
| real(kind=dp), dimension(:), pointer | dip, | ||
| character(len=*), intent(in), optional | file_ext | ||
| ) |
writes the cell dipoles in dipole trajectory file
| file_name | ... |
| conf_nr | ... |
| dip | ... |
| file_ext | ... |
Definition at line 572 of file tmc_file_io.F.
| subroutine, public tmc_file_io::read_element_from_file | ( | type(tree_type), pointer | elem, |
| type(tmc_analysis_env), pointer | tmc_ana, | ||
| integer | conf_nr, | ||
| integer | stat | ||
| ) |
read the trajectory element from a file from sub tree element
| elem | actual tree element to be printed out |
| tmc_ana | TMC analysis environment parameters |
| conf_nr | Markov chain element number (input the old number and read only if conf nr from file is greater |
| stat | ... |
Definition at line 618 of file tmc_file_io.F.
| subroutine, public tmc_file_io::analyse_files_open | ( | type(tmc_analysis_env), pointer | tmc_ana, |
| integer | stat, | ||
| integer, optional | dir_ind | ||
| ) |
opens the files for reading configurations data to analyze
| tmc_ana | ... |
| stat | ... |
| dir_ind | ... |
Definition at line 942 of file tmc_file_io.F.
| subroutine, public tmc_file_io::analyse_files_close | ( | type(tmc_analysis_env), pointer | tmc_ana | ) |
close the files for reading configurations data to analyze
| tmc_ana | ... |
Definition at line 1042 of file tmc_file_io.F.
1.9.1