LCOV - code coverage report
Current view: top level - src/input - cp_output_handling.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:3d7ab45) Lines: 342 358 95.5 %
Date: 2024-07-21 06:42:30 Functions: 13 14 92.9 %

          Line data    Source code
       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief routines to handle the output, The idea is to remove the
      10             : !>      decision of wheter to output and what to output from the code
      11             : !>      that does the output, and centralize it here.
      12             : !> \note
      13             : !>      These were originally together with the log handling routines,
      14             : !>      but have been spawned off. Some dependencies are still there,
      15             : !>      and some of the comments about log handling also applies to output
      16             : !>      handling: @see cp_log_handling
      17             : !> \par History
      18             : !>      12.2001 created [fawzi]
      19             : !>      08.2002 updated to new logger [fawzi]
      20             : !>      10.2004 big rewrite of the output methods, connected to the new
      21             : !>              input, and iteration_info [fawzi]
      22             : !>      08.2005 property flags [fawzi]
      23             : !> \author Fawzi Mohamed
      24             : ! **************************************************************************************************
      25             : MODULE cp_output_handling
      26             :    USE cp_files,                        ONLY: close_file,&
      27             :                                               open_file
      28             :    USE cp_iter_types,                   ONLY: cp_iteration_info_release,&
      29             :                                               cp_iteration_info_retain,&
      30             :                                               cp_iteration_info_type,&
      31             :                                               each_desc_labels,&
      32             :                                               each_possible_labels
      33             :    USE cp_log_handling,                 ONLY: cp_logger_generate_filename,&
      34             :                                               cp_logger_get_default_unit_nr,&
      35             :                                               cp_logger_get_unit_nr,&
      36             :                                               cp_logger_type,&
      37             :                                               cp_to_string
      38             :    USE input_keyword_types,             ONLY: keyword_create,&
      39             :                                               keyword_release,&
      40             :                                               keyword_type
      41             :    USE input_section_types,             ONLY: section_add_keyword,&
      42             :                                               section_add_subsection,&
      43             :                                               section_create,&
      44             :                                               section_release,&
      45             :                                               section_type,&
      46             :                                               section_vals_get_subs_vals,&
      47             :                                               section_vals_type,&
      48             :                                               section_vals_val_get
      49             :    USE kinds,                           ONLY: default_path_length,&
      50             :                                               default_string_length
      51             :    USE machine,                         ONLY: m_mov
      52             :    USE memory_utilities,                ONLY: reallocate
      53             :    USE message_passing,                 ONLY: mp_file_delete,&
      54             :                                               mp_file_get_amode,&
      55             :                                               mp_file_type
      56             :    USE string_utilities,                ONLY: compress,&
      57             :                                               s2a
      58             : #include "../base/base_uses.f90"
      59             : 
      60             :    IMPLICIT NONE
      61             :    PRIVATE
      62             : 
      63             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      64             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_output_handling'
      65             :    PUBLIC :: cp_print_key_should_output, cp_iterate, cp_add_iter_level, cp_rm_iter_level
      66             :    PUBLIC :: cp_iter_string, cp_print_key_section_create
      67             :    PUBLIC :: cp_print_key_unit_nr, cp_print_key_finished_output
      68             :    PUBLIC :: cp_print_key_generate_filename, cp_printkey_is_on
      69             : 
      70             :    INTEGER, PARAMETER, PUBLIC               :: add_last_no = 0, &
      71             :                                                add_last_numeric = 1, &
      72             :                                                add_last_symbolic = 2
      73             :    INTEGER, PARAMETER, PUBLIC               :: silent_print_level = 0, &
      74             :                                                low_print_level = 1, &
      75             :                                                medium_print_level = 2, &
      76             :                                                high_print_level = 3, &
      77             :                                                debug_print_level = 4
      78             : 
      79             : !! flags controlling the printing and storing of a property.
      80             : !!
      81             : !! cp_out_none: do not calculate the property
      82             : !! cp_out_file_if  : if the printkey says it calculate and output the property
      83             : !! cp_out_store_if : if the printkey says it calculate and store in memory
      84             : !!                   the property
      85             : !! cp_out_file_each: calculate and output the property with the same periodicity
      86             : !!                   as said in the printkey (irrespective of the activation of
      87             : !!                   the printkey)
      88             : !! cp_out_store_each: calculate and store the property with the same periodicity
      89             : !!                   as said in the printkey (irrespective of the activation of
      90             : !!                   the printkey)
      91             : !! cp_out_file: always calculate and output the property
      92             : !! cp_out_store: always calculate and store in memory the property
      93             : !! cp_out_calc: just calculate the value (independently from the fact that there
      94             : !!              should be output)
      95             : !! cp_out_default: the default value for property flags (cp_out_file_if)
      96             : !!
      97             : !! this flags can be ior-ed together:
      98             : !! ior(cp_out_file_if,cp_out_store_if): if the printkey says it both print
      99             : !!                                          and store the property
     100             : !!
     101             : !! there is no guarantee that a property is not stored if it is not necessary
     102             : !! not all printkeys have a control flag
     103             :    INTEGER, PUBLIC, PARAMETER :: cp_p_file_if = 3, cp_p_store_if = 4, &
     104             :                                  cp_p_store = 2, cp_p_file = 1, cp_p_file_each = 5, cp_p_store_each = 6, cp_p_calc = 7
     105             :    INTEGER, PUBLIC, PARAMETER :: cp_out_none = 0, cp_out_file_if = IBSET(0, cp_p_file_if), &
     106             :                                  cp_out_store_if = IBSET(0, cp_p_store_if), cp_out_file = IBSET(0, cp_p_file), &
     107             :                                  cp_out_store = IBSET(0, cp_p_store), cp_out_calc = IBSET(0, cp_p_calc), &
     108             :                                  cp_out_file_each = IBSET(0, cp_p_file_each), &
     109             :                                  cp_out_store_each = IBSET(0, cp_p_store_each), &
     110             :                                  cp_out_default = cp_out_file_if
     111             : 
     112             : ! Flag determining if MPI I/O should be enabled for functions that support it
     113             :    LOGICAL, PRIVATE, SAVE      :: enable_mpi_io = .FALSE.
     114             : ! Public functions to set/get the flags
     115             :    PUBLIC :: cp_mpi_io_set, cp_mpi_io_get
     116             : 
     117             : ! **************************************************************************************************
     118             : !> \brief stores the flags_env controlling the output of properties
     119             : !> \param ref_count reference count (see doc/ReferenceCounting.html)
     120             : !> \param n_flags number of flags stored in this type
     121             : !> \param names names of the stored flags
     122             : !> \param control_val value of the flag
     123             : !> \param input the input (with all the printkeys)
     124             : !> \param logger logger and iteration information (to know if output is needed)
     125             : !> \param strict if flags that were not stored can be read
     126             : !> \param default_val default value of the flags that are not explicitly
     127             : !>        stored
     128             : !> \note
     129             : !>      Two features of this object should be:
     130             : !>        1) easy state storage, one should be able to store the state of the
     131             : !>           flags, to some changes to them just for one (or few) force evaluations
     132             : !>           and then reset the original state. The actual implementation is good
     133             : !>           in this respect
     134             : !>        2) work well with subsections. This is a problem at the moment, as
     135             : !>           if you pass just a subsection of the input the control flags get lost.
     136             : !>        A better implementation should be done storing the flags also in the
     137             : !>        input itself to be transparent
     138             : !> \author fawzi
     139             : ! **************************************************************************************************
     140             :    TYPE cp_out_flags_type
     141             :       INTEGER :: ref_count = 0, n_flags = 0
     142             :       CHARACTER(default_string_length), DIMENSION(:), POINTER :: names => NULL()
     143             :       INTEGER, DIMENSION(:), POINTER :: control_val => NULL()
     144             :       TYPE(section_vals_type), POINTER :: input => NULL()
     145             :       TYPE(cp_logger_type), POINTER :: logger => NULL()
     146             :       LOGICAL :: strict = .FALSE.
     147             :       INTEGER :: default_val = 0
     148             :    END TYPE cp_out_flags_type
     149             : 
     150             : CONTAINS
     151             : 
     152             : ! **************************************************************************************************
     153             : !> \brief creates a print_key section
     154             : !> \param print_key_section the print key to create
     155             : !> \param location from where in the source code cp_print_key_section_create() is called
     156             : !> \param name the name of the print key
     157             : !> \param description the description of the print key
     158             : !> \param print_level print level starting at which the printing takes place
     159             : !>        (defaults to debug_print_level)
     160             : !> \param each_iter_names ...
     161             : !> \param each_iter_values ...
     162             : !> \param add_last ...
     163             : !> \param filename ...
     164             : !> \param common_iter_levels ...
     165             : !> \param citations ...
     166             : !> \param unit_str specifies an unit of measure for output quantity. If not
     167             : !>        provided the control is totally left to how the output was coded
     168             : !>        (i.e. USERS have no possibility to change it)
     169             : !> \author fawzi
     170             : ! **************************************************************************************************
     171     5687181 :    SUBROUTINE cp_print_key_section_create(print_key_section, location, name, description, &
     172     5687181 :                                           print_level, each_iter_names, each_iter_values, add_last, filename, &
     173      160164 :                                           common_iter_levels, citations, unit_str)
     174             :       TYPE(section_type), POINTER                        :: print_key_section
     175             :       CHARACTER(len=*), INTENT(IN)                       :: location, name, description
     176             :       INTEGER, INTENT(IN), OPTIONAL                      :: print_level
     177             :       CHARACTER(LEN=*), DIMENSION(:), INTENT(IN), &
     178             :          OPTIONAL                                        :: each_iter_names
     179             :       INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL        :: each_iter_values
     180             :       INTEGER, INTENT(IN), OPTIONAL                      :: add_last
     181             :       CHARACTER(LEN=*), INTENT(IN), OPTIONAL             :: filename
     182             :       INTEGER, INTENT(IN), OPTIONAL                      :: common_iter_levels
     183             :       INTEGER, DIMENSION(:), OPTIONAL                    :: citations
     184             :       CHARACTER(LEN=*), INTENT(IN), OPTIONAL             :: unit_str
     185             : 
     186             :       CHARACTER(len=default_path_length)                 :: my_filename
     187             :       INTEGER                                            :: i_each, i_iter, my_add_last, &
     188             :                                                             my_comm_iter_levels, my_print_level, &
     189             :                                                             my_value
     190             :       LOGICAL                                            :: check, ext_each
     191             :       TYPE(keyword_type), POINTER                        :: keyword
     192             :       TYPE(section_type), POINTER                        :: subsection
     193             : 
     194     5687181 :       CPASSERT(.NOT. ASSOCIATED(print_key_section))
     195     5687181 :       my_print_level = debug_print_level
     196     5687181 :       IF (PRESENT(print_level)) my_print_level = print_level
     197             : 
     198             :       CALL section_create(print_key_section, location=location, name=name, description=description, &
     199             :                           n_keywords=2, n_subsections=0, repeats=.FALSE., &
     200    11214198 :                           citations=citations)
     201             : 
     202     5687181 :       NULLIFY (keyword, subsection)
     203             :       CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
     204             :                           description="Level starting at which this property is printed", &
     205             :                           usage="silent", &
     206             :                           default_i_val=my_print_level, lone_keyword_i_val=silent_print_level, &
     207             :                           enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
     208             :                           enum_i_vals=(/silent_print_level - 1, debug_print_level + 1, &
     209             :                                         silent_print_level, low_print_level, &
     210     5687181 :                                         medium_print_level, high_print_level, debug_print_level/))
     211     5687181 :       CALL section_add_keyword(print_key_section, keyword)
     212     5687181 :       CALL keyword_release(keyword)
     213             : 
     214             :       CALL keyword_create(keyword, __LOCATION__, name="__CONTROL_VAL", &
     215             :                           description=' hidden parameter that controls storage, printing,...'// &
     216             :                           ' of the print_key', &
     217     5687181 :                           default_i_val=cp_out_default)
     218     5687181 :       CALL section_add_keyword(print_key_section, keyword)
     219     5687181 :       CALL keyword_release(keyword)
     220             : 
     221             :       CALL section_create(subsection, __LOCATION__, name="EACH", &
     222             :                           description="This section specifies how often this property is printed. "// &
     223             :                           "Each keyword inside this section is mapping to a specific iteration level and "// &
     224             :                           "the value of each of these keywords is matched with the iteration level during "// &
     225             :                           "the calculation. How to handle the last iteration is treated "// &
     226             :                           "separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), "// &
     227             :                           "though equal to 0, might print the last iteration). If an iteration level is specified "// &
     228             :                           "that is not present in the flow of the calculation it is just ignored.", &
     229             :                           n_keywords=2, n_subsections=0, repeats=.FALSE., &
     230    11214198 :                           citations=citations)
     231             : 
     232             :       ! Enforce the presence or absence of both.. or give an error
     233     5687181 :       check = (PRESENT(each_iter_names)) .EQV. (PRESENT(each_iter_values))
     234     5687181 :       CPASSERT(check)
     235     5687181 :       ext_each = (PRESENT(each_iter_names)) .AND. (PRESENT(each_iter_values))
     236             : 
     237   108056439 :       DO i_each = 1, SIZE(each_possible_labels)
     238   102369258 :          my_value = 1
     239   102369258 :          IF (ext_each) THEN
     240    16567704 :             check = SUM(INDEX(each_iter_names, each_possible_labels(i_each))) <= 1
     241     6768936 :             CPASSERT(check)
     242    16567704 :             DO i_iter = 1, SIZE(each_iter_names)
     243    16567704 :                IF (INDEX(TRIM(each_iter_names(i_iter)), TRIM(each_possible_labels(i_each))) /= 0) THEN
     244      516322 :                   my_value = each_iter_values(i_iter)
     245             :                END IF
     246             :             END DO
     247             :          END IF
     248             :          CALL keyword_create(keyword, __LOCATION__, name=TRIM(each_possible_labels(i_each)), &
     249             :                              description=TRIM(each_desc_labels(i_each)), &
     250             :                              usage=TRIM(each_possible_labels(i_each))//" <INTEGER>", &
     251   102369258 :                              default_i_val=my_value)
     252   102369258 :          CALL section_add_keyword(subsection, keyword)
     253   108056439 :          CALL keyword_release(keyword)
     254             :       END DO
     255     5687181 :       CALL section_add_subsection(print_key_section, subsection)
     256     5687181 :       CALL section_release(subsection)
     257             : 
     258     5687181 :       my_add_last = add_last_no
     259     5687181 :       IF (PRESENT(add_last)) THEN
     260     2271819 :          my_add_last = add_last
     261             :       END IF
     262             :       CALL keyword_create(keyword, __LOCATION__, name="ADD_LAST", &
     263             :                           description="If the last iteration should be added, and if it "// &
     264             :                           "should be marked symbolically (with lowercase letter l) or with "// &
     265             :                           "the iteration number. "// &
     266             :                           "Not every iteration level is able to identify the last iteration "// &
     267             :                           "early enough to be able to output. When this keyword is activated "// &
     268             :                           "all iteration levels are checked for the last iteration step.", &
     269             :                           usage="ADD_LAST (NO|NUMERIC|SYMBOLIC)", &
     270             :                           enum_c_vals=s2a("no", "numeric", "symbolic"), &
     271             :                           enum_i_vals=(/add_last_no, add_last_numeric, add_last_symbolic/), &
     272             :                           enum_desc=s2a("Do not mark last iteration specifically", &
     273             :                                         "Mark last iteration with its iteration number", &
     274             :                                         "Mark last iteration with lowercase letter l"), &
     275     5687181 :                           default_i_val=my_add_last)
     276     5687181 :       CALL section_add_keyword(print_key_section, keyword)
     277     5687181 :       CALL keyword_release(keyword)
     278             : 
     279     5687181 :       my_comm_iter_levels = 0
     280     5687181 :       IF (PRESENT(common_iter_levels)) my_comm_iter_levels = common_iter_levels
     281             :       CALL keyword_create(keyword, __LOCATION__, name="COMMON_ITERATION_LEVELS", &
     282             :                           description="How many iterations levels should be written"// &
     283             :                           " in the same file (no extra information about the actual"// &
     284             :                           " iteration level is written to the file)", &
     285             :                           usage="COMMON_ITERATION_LEVELS <INTEGER>", &
     286     5687181 :                           default_i_val=my_comm_iter_levels)
     287     5687181 :       CALL section_add_keyword(print_key_section, keyword)
     288     5687181 :       CALL keyword_release(keyword)
     289             : 
     290     5687181 :       my_filename = ""
     291     5687181 :       IF (PRESENT(filename)) my_filename = filename
     292             :       CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
     293             :                           description=' controls part of the filename for output. '// &
     294             :                           ' use __STD_OUT__ (exactly as written here) for the screen or standard logger. '// &
     295             :                           ' use filename to obtain projectname-filename. '// &
     296             :                           ' use ./filename to get filename.'// &
     297             :                           ' A middle name (if present), iteration numbers'// &
     298             :                           ' and extension are always added to the filename.'// &
     299             :                           ' if you want to avoid it use =filename, in this'// &
     300             :                           ' case the filename is always exactly as typed.'// &
     301             :                           ' Please note that this can lead to clashes of'// &
     302             :                           ' filenames.', &
     303             :                           usage="FILENAME ./filename ", &
     304     5687181 :                           default_lc_val=my_filename)
     305     5687181 :       CALL section_add_keyword(print_key_section, keyword)
     306     5687181 :       CALL keyword_release(keyword)
     307             : 
     308             :       CALL keyword_create(keyword, __LOCATION__, name="LOG_PRINT_KEY", &
     309             :                           description="This keywords enables the logger for the print_key (a message is printed on "// &
     310             :                           "screen everytime data, controlled by this print_key, are written)", &
     311     5687181 :                           usage="LOG_PRINT_KEY <LOGICAL>", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
     312     5687181 :       CALL section_add_keyword(print_key_section, keyword)
     313     5687181 :       CALL keyword_release(keyword)
     314             : 
     315     5687181 :       IF (PRESENT(unit_str)) THEN
     316             :          CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
     317             :                              description='Specify the unit of measurement for the quantity in output. '// &
     318             :                              "All available CP2K units can be used.", &
     319      303024 :                              usage="UNIT angstrom", default_c_val=TRIM(unit_str))
     320      303024 :          CALL section_add_keyword(print_key_section, keyword)
     321      303024 :          CALL keyword_release(keyword)
     322             :       END IF
     323     5687181 :    END SUBROUTINE cp_print_key_section_create
     324             : 
     325             : ! **************************************************************************************************
     326             : !> \brief returns what should be done with the given property
     327             : !>      if btest(res,cp_p_store) then the property should be stored in memory
     328             : !>      if btest(res,cp_p_file) then the property should be print ed to a file
     329             : !>      if res==0 then nothing should be done
     330             : !> \param iteration_info information about the actual iteration level
     331             : !> \param basis_section section that contains the printkey
     332             : !> \param print_key_path path to the printkey- "%" between sections, and
     333             : !>        optionally a "/" and a logical flag to check). Might be empty.
     334             : !> \param used_print_key here the print_key that was used is returned
     335             : !> \param first_time if it ist the first time that an output is written
     336             : !>        (not fully correct, but most of the time)
     337             : !> \return ...
     338             : !> \author fawzi
     339             : !> \note
     340             : !>      not all the propreties support can be stored
     341             : ! **************************************************************************************************
     342    15475225 :    FUNCTION cp_print_key_should_output(iteration_info, basis_section, &
     343             :                                        print_key_path, used_print_key, first_time) &
     344             :       RESULT(res)
     345             :       TYPE(cp_iteration_info_type), INTENT(IN)           :: iteration_info
     346             :       TYPE(section_vals_type), INTENT(IN), TARGET        :: basis_section
     347             :       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
     348             :       TYPE(section_vals_type), INTENT(INOUT), OPTIONAL, &
     349             :          POINTER                                         :: used_print_key
     350             :       LOGICAL, INTENT(OUT), OPTIONAL                     :: first_time
     351             :       INTEGER                                            :: res
     352             : 
     353             :       INTEGER                                            :: end_str, my_control_val, to_path
     354             :       LOGICAL                                            :: flags, is_iter, is_on
     355             :       TYPE(section_vals_type), POINTER                   :: print_key
     356             : 
     357     8278955 :       res = 0
     358     8278955 :       IF (PRESENT(first_time)) first_time = .FALSE.
     359     8278955 :       CPASSERT(basis_section%ref_count > 0)
     360     8278955 :       IF (PRESENT(used_print_key)) NULLIFY (used_print_key)
     361             : 
     362     8278955 :       IF (PRESENT(print_key_path)) THEN
     363     7690395 :          end_str = LEN_TRIM(print_key_path)
     364     7690395 :          to_path = INDEX(print_key_path, "/")
     365     7690395 :          IF (to_path < 1) THEN
     366     6366227 :             to_path = end_str + 1
     367             :          END IF
     368             : 
     369     7690395 :          IF (to_path > 1) THEN
     370             :             print_key => section_vals_get_subs_vals(basis_section, &
     371     7524790 :                                                     print_key_path(1:(to_path - 1)))
     372             :          ELSE
     373      165605 :             print_key => basis_section
     374             :          END IF
     375     7690395 :          CPASSERT(ASSOCIATED(print_key))
     376     7690395 :          CPASSERT(print_key%ref_count > 0)
     377     7690395 :          IF (to_path + 1 < end_str) THEN
     378             :             CALL section_vals_val_get(print_key, print_key_path((to_path + 1):end_str), &
     379     1324168 :                                       l_val=flags)
     380             :          ELSE
     381     6366227 :             flags = .TRUE.
     382             :          END IF
     383             :       ELSE
     384      588560 :          print_key => basis_section
     385      588560 :          flags = .TRUE.
     386             :       END IF
     387     8278955 :       IF (PRESENT(used_print_key)) used_print_key => print_key
     388             : 
     389     8278955 :       IF (.NOT. flags) RETURN
     390             : 
     391             :       CALL section_vals_val_get(print_key, "__CONTROL_VAL", &
     392     7196270 :                                 i_val=my_control_val)
     393     7196270 :       is_on = cp_printkey_is_on(iteration_info, print_key)
     394             : 
     395             :       ! a shortcut for most common case
     396     7196270 :       IF (my_control_val == cp_out_default .AND. .NOT. is_on) RETURN
     397             : 
     398     2192445 :       is_iter = cp_printkey_is_iter(iteration_info, print_key, first_time=first_time)
     399             : 
     400     2192445 :       IF (BTEST(my_control_val, cp_p_store)) THEN
     401             :          res = IBSET(res, cp_p_store)
     402     2192445 :       ELSE IF (BTEST(my_control_val, cp_p_store_if) .AND. is_iter .AND. is_on) THEN
     403             :          res = IBSET(res, cp_p_store)
     404     2192445 :       ELSE IF (BTEST(my_control_val, cp_p_store_each) .AND. is_iter) THEN
     405           0 :          res = IBSET(res, cp_p_store)
     406             :       END IF
     407             : 
     408     2192445 :       IF (BTEST(my_control_val, cp_p_file)) THEN
     409           0 :          res = IBSET(res, cp_p_file)
     410     2192445 :       ELSE IF (BTEST(my_control_val, cp_p_file_if) .AND. is_iter .AND. is_on) THEN
     411     1798815 :          res = IBSET(res, cp_p_file)
     412      393630 :       ELSE IF (BTEST(my_control_val, cp_p_file_each) .AND. is_iter) THEN
     413           0 :          res = IBSET(res, cp_p_file)
     414             :       END IF
     415     2192445 :       IF (BTEST(my_control_val, cp_p_calc) .OR. res /= 0) THEN
     416     1798815 :          res = IBSET(res, cp_p_calc)
     417             :       END IF
     418             :    END FUNCTION cp_print_key_should_output
     419             : 
     420             : ! **************************************************************************************************
     421             : !> \brief returns true if the printlevel activates this printkey
     422             : !>      does not look if this iteration it should be printed
     423             : !> \param iteration_info information about the actual iteration level
     424             : !> \param print_key the section values of the key to be printed
     425             : !> \return ...
     426             : !> \author fawzi
     427             : ! **************************************************************************************************
     428     7202902 :    FUNCTION cp_printkey_is_on(iteration_info, print_key) RESULT(res)
     429             :       TYPE(cp_iteration_info_type), INTENT(IN)           :: iteration_info
     430             :       TYPE(section_vals_type), POINTER                   :: print_key
     431             :       LOGICAL                                            :: res
     432             : 
     433             :       INTEGER                                            :: print_level
     434             : 
     435     7202902 :       CPASSERT(iteration_info%ref_count > 0)
     436     7202902 :       IF (.NOT. ASSOCIATED(print_key)) THEN
     437           0 :          res = (iteration_info%print_level > debug_print_level)
     438             :       ELSE
     439     7202902 :          CPASSERT(print_key%ref_count > 0)
     440     7202902 :          CALL section_vals_val_get(print_key, "_SECTION_PARAMETERS_", i_val=print_level)
     441     7202902 :          res = iteration_info%print_level >= print_level
     442             :       END IF
     443     7202902 :    END FUNCTION cp_printkey_is_on
     444             : 
     445             : ! **************************************************************************************************
     446             : !> \brief returns if the actual iteration matches those selected by the
     447             : !>      given printkey. Does not check it the prinkey is active (at the
     448             : !>      actual print_level)
     449             : !> \param iteration_info information about the actual iteration level
     450             : !> \param print_key the section values of the key to be printed
     451             : !> \param first_time returns if it is the first time that output is written
     452             : !>        (not fully correct, but most of the time)
     453             : !> \return ...
     454             : !> \author fawzi
     455             : ! **************************************************************************************************
     456     2192445 :    FUNCTION cp_printkey_is_iter(iteration_info, print_key, first_time) &
     457             :       RESULT(res)
     458             :       TYPE(cp_iteration_info_type), INTENT(IN)           :: iteration_info
     459             :       TYPE(section_vals_type), POINTER                   :: print_key
     460             :       LOGICAL, INTENT(OUT), OPTIONAL                     :: first_time
     461             :       LOGICAL                                            :: res
     462             : 
     463             :       INTEGER                                            :: add_last, ilevel, iter_nr, ival
     464             :       LOGICAL                                            :: first, level_passed
     465             : 
     466     2192445 :       CPASSERT(iteration_info%ref_count > 0)
     467     2192445 :       IF (.NOT. ASSOCIATED(print_key)) THEN
     468           0 :          res = (iteration_info%print_level > debug_print_level)
     469           0 :          first = ALL(iteration_info%iteration(1:iteration_info%n_rlevel) == 1)
     470             :       ELSE
     471     2192445 :          CPASSERT(print_key%ref_count > 0)
     472     2192445 :          res = .FALSE.
     473     2192445 :          first = .FALSE.
     474     2192445 :          CALL section_vals_val_get(print_key, "ADD_LAST", i_val=add_last)
     475     2192445 :          res = .TRUE.
     476     2192445 :          first = .TRUE.
     477     6447871 :          DO ilevel = 1, iteration_info%n_rlevel
     478     4255426 :             level_passed = .FALSE.
     479             :             CALL section_vals_val_get(print_key, "EACH%"//TRIM(iteration_info%level_name(ilevel)), &
     480     4255426 :                                       i_val=ival)
     481     4255426 :             IF (ival > 0) THEN
     482     4226352 :                iter_nr = iteration_info%iteration(ilevel)
     483     4226352 :                IF (iter_nr/ival > 1) first = .FALSE.
     484     4226352 :                IF (MODULO(iter_nr, ival) == 0) THEN
     485     3594221 :                   level_passed = .TRUE.
     486             :                END IF
     487             :             END IF
     488     4255426 :             IF (add_last == add_last_numeric .OR. add_last == add_last_symbolic) THEN
     489     2347780 :                IF (iteration_info%last_iter(ilevel)) THEN
     490             :                   level_passed = .TRUE.
     491             :                END IF
     492             :             END IF
     493     6306449 :             IF (.NOT. level_passed) res = .FALSE.
     494             :          END DO
     495             :       END IF
     496     2192445 :       first = first .AND. res
     497     2192445 :       IF (PRESENT(first_time)) first_time = first
     498     2192445 :    END FUNCTION cp_printkey_is_iter
     499             : 
     500             : ! **************************************************************************************************
     501             : !> \brief returns the iteration string, a string that is useful to create
     502             : !>      unique filenames (once you trim it)
     503             : !> \param iter_info the iteration info from where to take the iteration
     504             : !>        number
     505             : !> \param print_key the print key to optionally show the last iteration
     506             : !>        symbolically
     507             : !> \param for_file if the string is to be used for file generation
     508             : !>        (and should consequently ignore some iteration levels depending
     509             : !>        on COMMON_ITERATION_LEVELS).
     510             : !>        Defaults to false.
     511             : !> \return ...
     512             : !> \author fawzi
     513             : !> \note
     514             : !>      If the root level is 1 removes it
     515             : ! **************************************************************************************************
     516       96177 :    FUNCTION cp_iter_string(iter_info, print_key, for_file) RESULT(res)
     517             :       TYPE(cp_iteration_info_type), POINTER              :: iter_info
     518             :       TYPE(section_vals_type), OPTIONAL, POINTER         :: print_key
     519             :       LOGICAL, INTENT(IN), OPTIONAL                      :: for_file
     520             :       CHARACTER(len=default_string_length)               :: res
     521             : 
     522             :       INTEGER                                            :: add_last, c_i_level, ilevel, n_rlevel, &
     523             :                                                             s_level
     524             :       LOGICAL                                            :: my_for_file
     525             :       TYPE(section_vals_type), POINTER                   :: my_print_key
     526             : 
     527       96177 :       res = ""
     528       96177 :       my_for_file = .FALSE.
     529       96177 :       IF (PRESENT(for_file)) my_for_file = for_file
     530       96177 :       CPASSERT(ASSOCIATED(iter_info))
     531       96177 :       CPASSERT(iter_info%ref_count > 0)
     532       96177 :       NULLIFY (my_print_key)
     533       96177 :       IF (PRESENT(print_key)) my_print_key => print_key
     534       96177 :       s_level = 1
     535       94834 :       IF (ASSOCIATED(my_print_key)) THEN
     536       94834 :          CALL section_vals_val_get(my_print_key, "ADD_LAST", i_val=add_last)
     537       94834 :          CALL section_vals_val_get(my_print_key, "COMMON_ITERATION_LEVELS", i_val=c_i_level)
     538       94834 :          n_rlevel = iter_info%n_rlevel
     539       94834 :          IF (my_for_file) n_rlevel = MIN(n_rlevel, MAX(0, n_rlevel - c_i_level))
     540      170607 :          DO ilevel = s_level, n_rlevel
     541      170607 :             IF (iter_info%last_iter(ilevel)) THEN
     542         675 :                IF (add_last == add_last_symbolic) THEN
     543           0 :                   WRITE (res(9*ilevel - 8:9*ilevel), "('l_')")
     544             :                ELSE
     545         675 :                   WRITE (res(9*ilevel - 8:9*ilevel), "(i8,'_')") iter_info%iteration(ilevel)
     546             :                END IF
     547             :             ELSE
     548       75098 :                WRITE (res(9*ilevel - 8:9*ilevel), "(i8,'_')") iter_info%iteration(ilevel)
     549             :             END IF
     550             :          END DO
     551             :       ELSE
     552        3648 :          DO ilevel = s_level, iter_info%n_rlevel
     553        3648 :             WRITE (res(9*ilevel - 8:9*ilevel), "(i8,'_')") iter_info%iteration(ilevel)
     554             :          END DO
     555             :       END IF
     556       96177 :       CALL compress(res, .TRUE.)
     557       96177 :       IF (LEN_TRIM(res) > 0) THEN
     558       71708 :          res(LEN_TRIM(res):LEN_TRIM(res)) = " "
     559             :       END IF
     560       96177 :    END FUNCTION cp_iter_string
     561             : 
     562             : ! **************************************************************************************************
     563             : !> \brief adds one to the actual iteration
     564             : !> \param iteration_info the iteration info to update
     565             : !> \param last if this iteration is the last one (defaults to false)
     566             : !> \param iter_nr ...
     567             : !> \param increment ...
     568             : !> \param iter_nr_out ...
     569             : !> \author fawzi
     570             : !> \note
     571             : !>      this is supposed to be called at the beginning of each iteration
     572             : ! **************************************************************************************************
     573      269041 :    SUBROUTINE cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
     574             :       TYPE(cp_iteration_info_type), POINTER              :: iteration_info
     575             :       LOGICAL, INTENT(IN), OPTIONAL                      :: last
     576             :       INTEGER, INTENT(IN), OPTIONAL                      :: iter_nr, increment
     577             :       INTEGER, INTENT(OUT), OPTIONAL                     :: iter_nr_out
     578             : 
     579             :       INTEGER                                            :: my_increment
     580             :       LOGICAL                                            :: my_last
     581             : 
     582      269041 :       my_last = .FALSE.
     583      269041 :       my_increment = 1
     584      269041 :       IF (PRESENT(last)) my_last = last
     585      269041 :       IF (PRESENT(increment)) my_increment = increment
     586      269041 :       IF (PRESENT(iter_nr_out)) iter_nr_out = -1
     587             : 
     588      269041 :       CPASSERT(ASSOCIATED(iteration_info))
     589      269041 :       CPASSERT(iteration_info%ref_count > 0)
     590      269041 :       IF (PRESENT(iter_nr)) THEN
     591      228665 :          iteration_info%iteration(iteration_info%n_rlevel) = iter_nr
     592             :       ELSE
     593             :          iteration_info%iteration(iteration_info%n_rlevel) = &
     594       40376 :             iteration_info%iteration(iteration_info%n_rlevel) + my_increment
     595             :       END IF
     596             :       ! If requested provide the value of the iteration level
     597      269041 :       IF (PRESENT(iter_nr_out)) iter_nr_out = iteration_info%iteration(iteration_info%n_rlevel)
     598             : 
     599             :       ! Possibly setup the LAST flag
     600      269041 :       iteration_info%last_iter(iteration_info%n_rlevel) = my_last
     601      269041 :    END SUBROUTINE cp_iterate
     602             : 
     603             : ! **************************************************************************************************
     604             : !> \brief Adds an iteration level
     605             : !> \param iteration_info the iteration info to which an iteration level has
     606             : !>        to be added
     607             : !> \param level_name the name of this level, for pretty printing only, right now
     608             : !> \param n_rlevel_new number of iteration levels after this call
     609             : !> \author fawzi
     610             : ! **************************************************************************************************
     611       38369 :    SUBROUTINE cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
     612             :       TYPE(cp_iteration_info_type), POINTER              :: iteration_info
     613             :       CHARACTER(LEN=*), INTENT(IN)                       :: level_name
     614             :       INTEGER, INTENT(OUT), OPTIONAL                     :: n_rlevel_new
     615             : 
     616             :       INTEGER                                            :: i
     617             :       LOGICAL                                            :: found
     618             : 
     619           0 :       CPASSERT(ASSOCIATED(iteration_info))
     620       38369 :       CPASSERT(iteration_info%ref_count > 0)
     621       38369 :       found = .FALSE.
     622      221982 :       DO i = 1, SIZE(each_possible_labels)
     623      221982 :          IF (TRIM(level_name) == TRIM(each_possible_labels(i))) THEN
     624             :             found = .TRUE.
     625             :             EXIT
     626             :          END IF
     627             :       END DO
     628       38369 :       IF (found) THEN
     629       38369 :          CALL cp_iteration_info_retain(iteration_info)
     630       38369 :          iteration_info%n_rlevel = iteration_info%n_rlevel + 1
     631       38369 :          CALL reallocate(iteration_info%iteration, 1, iteration_info%n_rlevel)
     632       38369 :          CALL reallocate(iteration_info%level_name, 1, iteration_info%n_rlevel)
     633       38369 :          CALL reallocate(iteration_info%last_iter, 1, iteration_info%n_rlevel)
     634       38369 :          iteration_info%iteration(iteration_info%n_rlevel) = 0
     635       38369 :          iteration_info%level_name(iteration_info%n_rlevel) = level_name
     636       38369 :          iteration_info%last_iter(iteration_info%n_rlevel) = .FALSE.
     637       38369 :          IF (PRESENT(n_rlevel_new)) n_rlevel_new = iteration_info%n_rlevel
     638             :       ELSE
     639             :          CALL cp_abort(__LOCATION__, &
     640             :                        "Trying to create an iteration level ("//TRIM(level_name)//") not defined. "// &
     641           0 :                        "Please update the module: cp_iter_types.")
     642             :       END IF
     643             : 
     644       38369 :    END SUBROUTINE cp_add_iter_level
     645             : 
     646             : ! **************************************************************************************************
     647             : !> \brief Removes an iteration level
     648             : !> \param iteration_info the iteration info to which an iteration level has
     649             : !>        to be removed
     650             : !> \param level_name level_name to be destroyed (if does not match gives an error)
     651             : !> \param n_rlevel_att iteration level before the call (to do some checks)
     652             : !> \author fawzi
     653             : ! **************************************************************************************************
     654       38369 :    SUBROUTINE cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
     655             :       TYPE(cp_iteration_info_type), POINTER              :: iteration_info
     656             :       CHARACTER(LEN=*), INTENT(IN)                       :: level_name
     657             :       INTEGER, INTENT(IN), OPTIONAL                      :: n_rlevel_att
     658             : 
     659             :       LOGICAL                                            :: check
     660             : 
     661       38369 :       CPASSERT(ASSOCIATED(iteration_info))
     662       38369 :       CPASSERT(iteration_info%ref_count > 0)
     663       38369 :       IF (PRESENT(n_rlevel_att)) THEN
     664        4422 :          CPASSERT(n_rlevel_att == iteration_info%n_rlevel)
     665             :       END IF
     666       38369 :       CALL cp_iteration_info_release(iteration_info)
     667             :       ! This check that the iteration levels are consistently created and destroyed..
     668             :       ! Never remove this check..
     669       38369 :       check = iteration_info%level_name(iteration_info%n_rlevel) == level_name
     670       38369 :       CPASSERT(check)
     671       38369 :       iteration_info%n_rlevel = iteration_info%n_rlevel - 1
     672       38369 :       CALL reallocate(iteration_info%iteration, 1, iteration_info%n_rlevel)
     673       38369 :       CALL reallocate(iteration_info%level_name, 1, iteration_info%n_rlevel)
     674       38369 :       CALL reallocate(iteration_info%last_iter, 1, iteration_info%n_rlevel)
     675       38369 :    END SUBROUTINE cp_rm_iter_level
     676             : 
     677             : ! **************************************************************************************************
     678             : !> \brief Utility function that returns a unit number to write the print key.
     679             : !>     Might open a file with a unique filename, generated from
     680             : !>     the print_key name and iteration info.
     681             : !>
     682             : !>     Normally a valid unit (>0) is returned only if cp_print_key_should_output
     683             : !>     says that the print_key should be printed, and if the unit is global
     684             : !>     only the io node has a valid unit.
     685             : !>     So in many cases you can decide if you should print just checking if
     686             : !>     the returned units is bigger than 0.
     687             : !>
     688             : !>     IMPORTANT you should call cp_finished_output when an iteration output is
     689             : !>     finished (to immediately close the file that might have been opened)
     690             : !> \param logger the logger for the parallel environment, iteration info
     691             : !>        and filename generation
     692             : !> \param print_key ...
     693             : !> \param middle_name name to be added to the generated filename, useful when
     694             : !>        print_key activates different distinct outputs, to be able to
     695             : !>        distinguish them
     696             : !> \param extension extension to be applied to the filename (including the ".")
     697             : !> \param my_local if the unit should be local to this task, or global to the
     698             : !>        program (defaults to false).
     699             : !> \return ...
     700             : !> \author Fawzi Mohamed
     701             : ! **************************************************************************************************
     702       95353 :    FUNCTION cp_print_key_generate_filename(logger, print_key, middle_name, extension, &
     703             :                                            my_local) RESULT(filename)
     704             :       TYPE(cp_logger_type), POINTER                      :: logger
     705             :       TYPE(section_vals_type), POINTER                   :: print_key
     706             :       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: middle_name
     707             :       CHARACTER(len=*), INTENT(IN)                       :: extension
     708             :       LOGICAL, INTENT(IN)                                :: my_local
     709             :       CHARACTER(len=default_path_length)                 :: filename
     710             : 
     711             :       CHARACTER(len=default_path_length)                 :: outPath, postfix, root
     712             :       CHARACTER(len=default_string_length)               :: my_middle_name, outName
     713             :       INTEGER                                            :: my_ind1, my_ind2
     714             :       LOGICAL                                            :: has_root
     715             : 
     716       95353 :       CALL section_vals_val_get(print_key, "FILENAME", c_val=outPath)
     717       95353 :       IF (outPath(1:1) == '=') THEN
     718             :          CPASSERT(LEN(outPath) - 1 <= LEN(filename))
     719         580 :          filename = outPath(2:)
     720         580 :          RETURN
     721             :       END IF
     722       94773 :       IF (outPath == "__STD_OUT__") outPath = ""
     723       94773 :       outName = outPath
     724       94773 :       has_root = .FALSE.
     725       94773 :       my_ind1 = INDEX(outPath, "/")
     726       94773 :       my_ind2 = LEN_TRIM(outPath)
     727       94773 :       IF (my_ind1 /= 0) THEN
     728        3725 :          has_root = .TRUE.
     729        3725 :          DO WHILE (INDEX(outPath(my_ind1 + 1:my_ind2), "/") /= 0)
     730        3725 :             my_ind1 = INDEX(outPath(my_ind1 + 1:my_ind2), "/") + my_ind1
     731             :          END DO
     732        3725 :          IF (my_ind1 == my_ind2) THEN
     733           0 :             outName = ""
     734             :          ELSE
     735        3725 :             outName = outPath(my_ind1 + 1:my_ind2)
     736             :          END IF
     737             :       END IF
     738             : 
     739       94773 :       IF (PRESENT(middle_name)) THEN
     740       37900 :          IF (outName /= "") THEN
     741         606 :             my_middle_name = "-"//TRIM(outName)//"-"//middle_name
     742             :          ELSE
     743       37294 :             my_middle_name = "-"//middle_name
     744             :          END IF
     745             :       ELSE
     746       56873 :          IF (outName /= "") THEN
     747       22585 :             my_middle_name = "-"//TRIM(outName)
     748             :          ELSE
     749       34288 :             my_middle_name = ""
     750             :          END IF
     751             :       END IF
     752             : 
     753       94773 :       IF (.NOT. has_root) THEN
     754       91048 :          root = TRIM(logger%iter_info%project_name)//TRIM(my_middle_name)
     755        3725 :       ELSE IF (outName == "") THEN
     756           0 :          root = outPath(1:my_ind1)//TRIM(logger%iter_info%project_name)//TRIM(my_middle_name)
     757             :       ELSE
     758        3725 :          root = outPath(1:my_ind1)//my_middle_name(2:LEN_TRIM(my_middle_name))
     759             :       END IF
     760             : 
     761             :       ! use the cp_iter_string as a postfix
     762       94773 :       postfix = "-"//TRIM(cp_iter_string(logger%iter_info, print_key=print_key, for_file=.TRUE.))
     763       94773 :       IF (TRIM(postfix) == "-") postfix = ""
     764             : 
     765             :       ! and add the extension
     766       94773 :       postfix = TRIM(postfix)//extension
     767             :       ! and let the logger generate the filename
     768             :       CALL cp_logger_generate_filename(logger, res=filename, &
     769       94773 :                                        root=root, postfix=postfix, local=my_local)
     770             : 
     771             :    END FUNCTION cp_print_key_generate_filename
     772             : 
     773             : ! **************************************************************************************************
     774             : !> \brief ...
     775             : !> \param logger ...
     776             : !> \param basis_section ...
     777             : !> \param print_key_path ...
     778             : !> \param extension ...
     779             : !> \param middle_name ...
     780             : !> \param local ...
     781             : !> \param log_filename ...
     782             : !> \param ignore_should_output ...
     783             : !> \param file_form ...
     784             : !> \param file_position ...
     785             : !> \param file_action ...
     786             : !> \param file_status ...
     787             : !> \param do_backup ...
     788             : !> \param on_file ...
     789             : !> \param is_new_file true if this rank created a new (or rewound) file, false otherwise
     790             : !> \param mpi_io True if the file should be opened in parallel on all processors belonging to
     791             : !>               the communicator group. Automatically disabled if the file form or access mode
     792             : !>               is unsuitable for MPI IO. Return value indicates whether MPI was actually used
     793             : !>               and therefore the flag must also be passed to the file closing directive.
     794             : !> \param fout   Name of the actual file where the output will be written. Needed mainly for MPI IO
     795             : !>               because inquiring the filename from the MPI filehandle does not work across
     796             : !>               all MPI libraries.
     797             : !> \return ...
     798             : ! **************************************************************************************************
     799     2801553 :    FUNCTION cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, &
     800             :                                  middle_name, local, log_filename, ignore_should_output, file_form, file_position, &
     801             :                                  file_action, file_status, do_backup, on_file, is_new_file, mpi_io, &
     802             :                                  fout) RESULT(res)
     803             :       TYPE(cp_logger_type), POINTER                      :: logger
     804             :       TYPE(section_vals_type), INTENT(IN)                :: basis_section
     805             :       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
     806             :       CHARACTER(len=*), INTENT(IN)                       :: extension
     807             :       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: middle_name
     808             :       LOGICAL, INTENT(IN), OPTIONAL                      :: local, log_filename, ignore_should_output
     809             :       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: file_form, file_position, file_action, &
     810             :                                                             file_status
     811             :       LOGICAL, INTENT(IN), OPTIONAL                      :: do_backup, on_file
     812             :       LOGICAL, INTENT(OUT), OPTIONAL                     :: is_new_file
     813             :       LOGICAL, INTENT(INOUT), OPTIONAL                   :: mpi_io
     814             :       CHARACTER(len=default_path_length), INTENT(OUT), &
     815             :          OPTIONAL                                        :: fout
     816             :       INTEGER                                            :: res
     817             : 
     818             :       CHARACTER(len=default_path_length)                 :: filename, filename_bak, filename_bak_1, &
     819             :                                                             filename_bak_2
     820             :       CHARACTER(len=default_string_length)               :: my_file_action, my_file_form, &
     821             :                                                             my_file_position, my_file_status, &
     822             :                                                             outPath
     823             :       INTEGER                                            :: c_i_level, f_backup_level, i, mpi_amode, &
     824             :                                                             my_backup_level, my_nbak, nbak, &
     825             :                                                             s_backup_level, unit_nr
     826             :       LOGICAL                                            :: do_log, found, my_do_backup, my_local, &
     827             :                                                             my_mpi_io, my_on_file, &
     828             :                                                             my_should_output, replace
     829             :       TYPE(cp_iteration_info_type), POINTER              :: iteration_info
     830             :       TYPE(mp_file_type)                                 :: mp_unit
     831             :       TYPE(section_vals_type), POINTER                   :: print_key
     832             : 
     833     2801553 :       my_local = .FALSE.
     834     2801553 :       my_do_backup = .FALSE.
     835     2801553 :       my_mpi_io = .FALSE.
     836     2801553 :       replace = .FALSE.
     837     2801553 :       found = .FALSE.
     838     2801553 :       res = -1
     839     2801553 :       my_file_form = "FORMATTED"
     840     2801553 :       my_file_position = "APPEND"
     841     2801553 :       my_file_action = "WRITE"
     842     2801553 :       my_file_status = "UNKNOWN"
     843     2801553 :       my_on_file = .FALSE.
     844     2801553 :       mpi_amode = 0
     845      351729 :       IF (PRESENT(file_form)) my_file_form = file_form
     846     2801553 :       IF (PRESENT(file_position)) my_file_position = file_position
     847     2801553 :       IF (PRESENT(file_action)) my_file_action = file_action
     848     2801553 :       IF (PRESENT(file_status)) my_file_status = file_status
     849     2801553 :       IF (PRESENT(do_backup)) my_do_backup = do_backup
     850     2801553 :       IF (PRESENT(on_file)) my_on_file = on_file
     851     2801553 :       IF (PRESENT(local)) my_local = local
     852     2801553 :       IF (PRESENT(is_new_file)) is_new_file = .FALSE.
     853     2801553 :       IF (PRESENT(mpi_io)) THEN
     854             : #if defined(__parallel)
     855        1816 :          IF (cp_mpi_io_get() .AND. logger%para_env%num_pe > 1 .AND. mpi_io) THEN
     856             :             my_mpi_io = .TRUE.
     857             :          ELSE
     858             :             my_mpi_io = .FALSE.
     859             :          END IF
     860             :          IF (my_mpi_io) THEN
     861             :             CALL mp_file_get_amode(mpi_io, replace, mpi_amode, TRIM(my_file_form), &
     862        1816 :                                    TRIM(my_file_action), TRIM(my_file_status), TRIM(my_file_position))
     863        3470 :             replace = replace .AND. logger%para_env%is_source()
     864             :          END IF
     865             : #else
     866             :          my_mpi_io = .FALSE.
     867             : #endif
     868             :          ! Set return value
     869        1816 :          mpi_io = my_mpi_io
     870             :       END IF
     871     2801553 :       NULLIFY (print_key)
     872     2801553 :       CPASSERT(ASSOCIATED(logger))
     873     2801553 :       CPASSERT(basis_section%ref_count > 0)
     874     2801553 :       CPASSERT(logger%ref_count > 0)
     875             :       my_should_output = BTEST(cp_print_key_should_output(logger%iter_info, &
     876     2803664 :                                                           basis_section, print_key_path, used_print_key=print_key), cp_p_file)
     877     2801553 :       IF (PRESENT(ignore_should_output)) my_should_output = my_should_output .OR. ignore_should_output
     878     2793543 :       IF (.NOT. my_should_output) RETURN
     879             :       IF (my_local .OR. &
     880      920588 :           logger%para_env%is_source() .OR. &
     881             :           my_mpi_io) THEN
     882             : 
     883      484691 :          CALL section_vals_val_get(print_key, "FILENAME", c_val=outPath)
     884      484691 :          IF (outPath == '__STD_OUT__' .AND. .NOT. my_on_file) THEN
     885      397207 :             res = cp_logger_get_default_unit_nr(logger, local=my_local)
     886             :          ELSE
     887             :             !
     888             :             ! complex logic to build filename:
     889             :             !   1)  Try to avoid '--' and '-.'
     890             :             !   2)  If outPath contains '/' (as in ./filename) do not prepend the project_name
     891             :             !
     892             :             ! if it is actually a full path, use it as the root
     893             :             filename = cp_print_key_generate_filename(logger, print_key, middle_name, extension, &
     894      142807 :                                                       my_local)
     895             :             ! Give back info about a possible existence of the file if required
     896       87484 :             IF (PRESENT(is_new_file)) THEN
     897       49002 :                INQUIRE (FILE=filename, EXIST=found)
     898       49002 :                is_new_file = .NOT. found
     899       49002 :                IF (my_file_position == "REWIND") is_new_file = .TRUE.
     900             :             END IF
     901             :             ! Check is we have to log any operation performed on the file..
     902             :             do_log = .FALSE.
     903       87484 :             IF (PRESENT(log_filename)) THEN
     904        2022 :                do_log = log_filename
     905             :             ELSE
     906       85462 :                CALL section_vals_val_get(print_key, "LOG_PRINT_KEY", l_val=do_log)
     907             :             END IF
     908             :             ! If required do a backup
     909       87484 :             IF (my_do_backup) THEN
     910       16697 :                INQUIRE (FILE=filename, EXIST=found)
     911       16697 :                CALL section_vals_val_get(print_key, "BACKUP_COPIES", i_val=nbak)
     912       16697 :                IF (nbak /= 0) THEN
     913       13970 :                   iteration_info => logger%iter_info
     914       13970 :                   s_backup_level = 0
     915       13970 :                   IF (ASSOCIATED(print_key%ibackup)) s_backup_level = SIZE(print_key%ibackup)
     916       13970 :                   CALL section_vals_val_get(print_key, "COMMON_ITERATION_LEVELS", i_val=c_i_level)
     917       13970 :                   my_backup_level = MAX(1, iteration_info%n_rlevel - c_i_level + 1)
     918       13970 :                   f_backup_level = MAX(s_backup_level, my_backup_level)
     919       13970 :                   IF (f_backup_level > s_backup_level) THEN
     920        3739 :                      CALL reallocate(print_key%ibackup, 1, f_backup_level)
     921        8780 :                      DO i = s_backup_level + 1, f_backup_level
     922        8780 :                         print_key%ibackup(i) = 0
     923             :                      END DO
     924             :                   END IF
     925       13970 :                   IF (found) THEN
     926       11368 :                      print_key%ibackup(my_backup_level) = print_key%ibackup(my_backup_level) + 1
     927       11368 :                      my_nbak = print_key%ibackup(my_backup_level)
     928             :                      ! Recent backup copies correspond to lower backup indexes
     929       11380 :                      DO i = MIN(nbak, my_nbak), 2, -1
     930          12 :                         filename_bak_1 = TRIM(filename)//".bak-"//ADJUSTL(cp_to_string(i))
     931          12 :                         filename_bak_2 = TRIM(filename)//".bak-"//ADJUSTL(cp_to_string(i - 1))
     932          12 :                         IF (do_log) THEN
     933          12 :                            unit_nr = cp_logger_get_unit_nr(logger, local=my_local)
     934          12 :                            IF (unit_nr > 0) &
     935             :                               WRITE (unit_nr, *) "Moving file "//TRIM(filename_bak_2)// &
     936          12 :                               " into file "//TRIM(filename_bak_1)//"."
     937             :                         END IF
     938          12 :                         INQUIRE (FILE=filename_bak_2, EXIST=found)
     939       11380 :                         IF (.NOT. found) THEN
     940           0 :                            IF (do_log) THEN
     941           0 :                               unit_nr = cp_logger_get_unit_nr(logger, local=my_local)
     942           0 :                               IF (unit_nr > 0) &
     943           0 :                                  WRITE (unit_nr, *) "File "//TRIM(filename_bak_2)//" not existing.."
     944             :                            END IF
     945             :                         ELSE
     946          12 :                            CALL m_mov(TRIM(filename_bak_2), TRIM(filename_bak_1))
     947             :                         END IF
     948             :                      END DO
     949             :                      ! The last backup is always the one with index 1
     950       11368 :                      filename_bak = TRIM(filename)//".bak-"//ADJUSTL(cp_to_string(1))
     951       11368 :                      IF (do_log) THEN
     952          95 :                         unit_nr = cp_logger_get_unit_nr(logger, local=my_local)
     953          95 :                         IF (unit_nr > 0) &
     954          95 :                            WRITE (unit_nr, *) "Moving file "//TRIM(filename)//" into file "//TRIM(filename_bak)//"."
     955             :                      END IF
     956       11368 :                      CALL m_mov(TRIM(filename), TRIM(filename_bak))
     957             :                   ELSE
     958             :                      ! Zero the backup history for this new iteration level..
     959        2602 :                      print_key%ibackup(my_backup_level) = 0
     960             :                   END IF
     961             :                END IF
     962             :             END IF
     963             : 
     964       87484 :             IF (.NOT. my_mpi_io) THEN
     965             :                CALL open_file(file_name=filename, file_status=my_file_status, &
     966             :                               file_form=my_file_form, file_action=my_file_action, &
     967       85668 :                               file_position=my_file_position, unit_number=res)
     968             :             ELSE
     969        1816 :                IF (replace) CALL mp_file_delete(filename)
     970             :                CALL mp_unit%open(groupid=logger%para_env, &
     971        1816 :                                  filepath=filename, amode_status=mpi_amode)
     972        1816 :                IF (PRESENT(fout)) fout = filename
     973        1816 :                res = mp_unit%get_handle()
     974             :             END IF
     975       87484 :             IF (do_log) THEN
     976         105 :                unit_nr = cp_logger_get_unit_nr(logger, local=my_local)
     977         105 :                IF (unit_nr > 0) &
     978             :                   WRITE (unit_nr, *) "Writing "//TRIM(print_key%section%name)//" "// &
     979             :                   TRIM(cp_iter_string(logger%iter_info))//" to "// &
     980         105 :                   TRIM(filename)
     981             :             END IF
     982             :          END IF
     983             :       ELSE
     984      435897 :          res = -1
     985             :       END IF
     986     3722141 :    END FUNCTION cp_print_key_unit_nr
     987             : 
     988             : ! **************************************************************************************************
     989             : !> \brief should be called after you finish working with a unit obtained with
     990             : !>      cp_print_key_unit_nr, so that the file that might have been opened
     991             : !>      can be closed.
     992             : !>
     993             : !>      the inputs should be exactly the same of the corresponding
     994             : !>      cp_print_key_unit_nr
     995             : !> \param unit_nr ...
     996             : !> \param logger ...
     997             : !> \param basis_section ...
     998             : !> \param print_key_path ...
     999             : !> \param local ...
    1000             : !> \param ignore_should_output ...
    1001             : !> \param on_file ...
    1002             : !> \param mpi_io True if file was opened in parallel with MPI
    1003             : !> \par History
    1004             : !>      08.2002 created [fawzi]
    1005             : !> \author Fawzi Mohamed
    1006             : !> \note
    1007             : !>      closes if the corresponding filename of the printkey is
    1008             : !>      not __STD_OUT__
    1009             : ! **************************************************************************************************
    1010     2569423 :    SUBROUTINE cp_print_key_finished_output(unit_nr, logger, basis_section, &
    1011             :                                            print_key_path, local, ignore_should_output, on_file, &
    1012             :                                            mpi_io)
    1013             :       INTEGER, INTENT(INOUT)                             :: unit_nr
    1014             :       TYPE(cp_logger_type), POINTER                      :: logger
    1015             :       TYPE(section_vals_type), INTENT(IN)                :: basis_section
    1016             :       CHARACTER(len=*), INTENT(IN), OPTIONAL             :: print_key_path
    1017             :       LOGICAL, INTENT(IN), OPTIONAL                      :: local, ignore_should_output, on_file, &
    1018             :                                                             mpi_io
    1019             : 
    1020             :       CHARACTER(len=default_string_length)               :: outPath
    1021             :       LOGICAL                                            :: my_local, my_mpi_io, my_on_file, &
    1022             :                                                             my_should_output
    1023             :       TYPE(mp_file_type)                                 :: mp_unit
    1024             :       TYPE(section_vals_type), POINTER                   :: print_key
    1025             : 
    1026     2569423 :       my_local = .FALSE.
    1027     2569423 :       my_on_file = .FALSE.
    1028     2569423 :       my_mpi_io = .FALSE.
    1029     2569423 :       NULLIFY (print_key)
    1030        2398 :       IF (PRESENT(local)) my_local = local
    1031     2569423 :       IF (PRESENT(on_file)) my_on_file = on_file
    1032     2569423 :       IF (PRESENT(mpi_io)) my_mpi_io = mpi_io
    1033     2569423 :       CPASSERT(ASSOCIATED(logger))
    1034     2569423 :       CPASSERT(basis_section%ref_count > 0)
    1035     2569423 :       CPASSERT(logger%ref_count > 0)
    1036             :       my_should_output = BTEST(cp_print_key_should_output(logger%iter_info, basis_section, &
    1037     2594643 :                                                           print_key_path, used_print_key=print_key), cp_p_file)
    1038     2569423 :       IF (PRESENT(ignore_should_output)) my_should_output = my_should_output .OR. ignore_should_output
    1039     2569423 :       IF (my_should_output .AND. (my_local .OR. &
    1040             :                                   logger%para_env%is_source() .OR. &
    1041             :                                   my_mpi_io)) THEN
    1042      374348 :          CALL section_vals_val_get(print_key, "FILENAME", c_val=outPath)
    1043      374348 :          IF (my_on_file .OR. outPath .NE. '__STD_OUT__') THEN
    1044       85869 :             CPASSERT(unit_nr > 0)
    1045       85869 :             IF (.NOT. my_mpi_io) THEN
    1046       84053 :                CALL close_file(unit_nr, "KEEP")
    1047             :             ELSE
    1048        1816 :                CALL mp_unit%set_handle(unit_nr)
    1049        1816 :                CALL mp_unit%close()
    1050             :             END IF
    1051       85869 :             unit_nr = -1
    1052             :          ELSE
    1053      288479 :             unit_nr = -1
    1054             :          END IF
    1055             :       END IF
    1056     2569423 :       CPASSERT(unit_nr == -1)
    1057     2569423 :       unit_nr = -1
    1058     2569423 :    END SUBROUTINE cp_print_key_finished_output
    1059             : 
    1060             : ! **************************************************************************************************
    1061             : !> \brief Sets flag which determines whether or not to use MPI I/O for I/O routines that
    1062             : !>        have been parallized with MPI
    1063             : !> \param flag ...
    1064             : !> \par History
    1065             : !>      09.2018 created [Nico Holmberg]
    1066             : ! **************************************************************************************************
    1067        9009 :    SUBROUTINE cp_mpi_io_set(flag)
    1068             :       LOGICAL, INTENT(IN)                                :: flag
    1069             : 
    1070        9009 :       enable_mpi_io = flag
    1071        9009 :    END SUBROUTINE cp_mpi_io_set
    1072             : 
    1073             : ! **************************************************************************************************
    1074             : !> \brief Gets flag which determines whether or not to use MPI I/O for I/O routines that
    1075             : !>        have been parallized with MPI
    1076             : !> \return ...
    1077             : !> \par History
    1078             : !>      09.2018 created [Nico Holmberg]
    1079             : ! **************************************************************************************************
    1080        1854 :    FUNCTION cp_mpi_io_get() RESULT(flag)
    1081             :       LOGICAL                                            :: flag
    1082             : 
    1083        1854 :       flag = enable_mpi_io
    1084        1854 :    END FUNCTION cp_mpi_io_get
    1085             : 
    1086           0 : END MODULE cp_output_handling

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