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https://github.com/cp2k/cp2k.git
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Introduce @FFTYPE directive
- @FFTYPE loads a &FORCEFIELD section from the database folder cp2k/data/forcefield_section analogous to the @XCTYPE directive for the &XC section - Update vim syntax file
This commit is contained in:
Matthias Krack
parent
141400e9eb
commit
3b6314e491
2 changed files with 74 additions and 82 deletions
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@ -97,12 +97,12 @@ CONTAINS
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CPASSERT(ASSOCIATED(inpp))
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! find location of directive in line and check whether it is commented out
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! Find location of directive in line and check whether it is commented out
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indi = INDEX(input_line, "@")
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pos1 = INDEX(input_line, "!")
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pos2 = INDEX(input_line, "#")
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IF (((pos1 > 0) .AND. (pos1 < indi)) .OR. ((pos2 > 0) .AND. (pos2 < indi))) THEN
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! nothing to do here.
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! Nothing to do
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RETURN
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END IF
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@ -117,12 +117,13 @@ CONTAINS
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SELECT CASE (mytag)
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CASE ("@INCLUDE")
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! Get the filename.. allow for " or ' or nothing..
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! Get the file name, allow for " or ' or nothing
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filename = TRIM(input_line(indf:))
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IF (LEN_TRIM(filename) == 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@INCLUDE: Incorrect @INCLUDE directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"No filename argument found for "//TRIM(mytag)// &
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" directive in file <"//TRIM(input_file_name)// &
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"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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indi = 1
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@ -131,7 +132,7 @@ CONTAINS
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END DO
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filename = TRIM(filename(indi:))
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! handle quoting of the filename
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! Handle quoting of the filename
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pos1 = INDEX(filename, '"')
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pos2 = INDEX(filename(pos1 + 1:), '"')
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IF ((pos1 /= 0) .AND. (pos2 /= 0)) THEN
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@ -142,15 +143,14 @@ CONTAINS
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IF ((pos1 /= 0) .AND. (pos2 /= 0)) THEN
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filename = filename(pos1 + 1:pos1 + pos2 - 1)
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ELSE
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! incorrect quotes (only one of ' or ").
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! Check quoting of the included file name
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pos2 = INDEX(filename, '"')
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IF ((pos1 /= 0) .OR. (pos2 /= 0)) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@INCLUDE: Incorrect quoting of include file in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Incorrect quoting of the included filename in file <", &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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! nothing to do. unquoted filename.
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END IF
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END IF
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@ -160,21 +160,13 @@ CONTAINS
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CPASSERT(check)
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END DO
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! this stops on so we can always assume success
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CALL open_file(file_name=TRIM(filename), &
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file_status="OLD", &
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file_form="FORMATTED", &
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file_action="READ", &
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unit_number=unit)
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IF (debug_this_module .AND. output_unit > 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6,2A)") "INPP_@INCLUDE: in file: ", &
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TRIM(input_file_name), " Line:", input_line_number, &
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" Opened include file: ", TRIM(filename)
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WRITE (output_unit, *) TRIM(message)
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END IF
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! make room, save status and position the parser at the beginning of new file.
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! Make room, save status and position the parser at the beginning of new file.
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inpp%io_stack_level = inpp%io_stack_level + 1
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CALL reallocate(inpp%io_stack_channel, 1, inpp%io_stack_level)
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CALL reallocate(inpp%io_stack_lineno, 1, inpp%io_stack_level)
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@ -188,14 +180,16 @@ CONTAINS
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input_line_number = 0
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input_unit = unit
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CASE ("@XCTYPE")
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! Include a &XC section from the data/xc_section directory or the local directory
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! Get the filename.. allow for " or ' or nothing..
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CASE ("@FFTYPE", "@XCTYPE")
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! Include a &XC section from the data/xc_section directory or include
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! a &FORCEFIELD section from the data/forcefield_section directory
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! Get the filename, allow for " or ' or nothing
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filename = TRIM(input_line(indf:))
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IF (LEN_TRIM(filename) == 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@XCTYPE: Incorrect @XCTYPE directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"No filename argument found for "//TRIM(mytag)// &
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" directive in file <"//TRIM(input_file_name)// &
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"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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indi = 1
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@ -204,7 +198,7 @@ CONTAINS
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END DO
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filename = TRIM(filename(indi:))
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! handle quoting of the filename
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! Handle quoting of the filename
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pos1 = INDEX(filename, '"')
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pos2 = INDEX(filename(pos1 + 1:), '"')
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IF ((pos1 /= 0) .AND. (pos2 /= 0)) THEN
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@ -215,32 +209,37 @@ CONTAINS
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IF ((pos1 /= 0) .AND. (pos2 /= 0)) THEN
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filename = filename(pos1 + 1:pos1 + pos2 - 1)
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ELSE
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! incorrect quotes (only one of ' or ").
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! Incorrect quotes (only one of ' or ").
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pos2 = INDEX(filename, '"')
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IF ((pos1 /= 0) .OR. (pos2 /= 0)) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@XCTYPE: Incorrect quoting of include file in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Incorrect quoting of the filename argument in file <", &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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! nothing to do. unquoted filename.
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END IF
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END IF
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! add file extension ".sec"
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! Add file extension ".sec"
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filename = TRIM(filename)//".sec"
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! check for file
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! Check for file
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IF (.NOT. file_exists(TRIM(filename))) THEN
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IF (filename(1:1) == '/') THEN
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IF (filename(1:1) == "/") THEN
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! this is an absolute path filename, don't change
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ELSE
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filename = "xc_section"//'/'//filename
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SELECT CASE (mytag)
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CASE ("@FFTYPE")
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filename = "forcefield_section/"//TRIM(filename)
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CASE ("@XCTYPE")
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filename = "xc_section/"//TRIM(filename)
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END SELECT
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END IF
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END IF
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IF (.NOT. file_exists(TRIM(filename))) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@XCTYPE: Could not find input XC section: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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TRIM(mytag)//": Could not find the file <"// &
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TRIM(filename)//"> with the input section given in the file <"// &
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TRIM(input_file_name)//"> Line: ", input_line_number
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CPABORT(TRIM(message))
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END IF
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@ -250,20 +249,13 @@ CONTAINS
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CPASSERT(check)
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END DO
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! this stops on so we can always assume success
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! This stops on error so we can always assume success
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CALL open_file(file_name=TRIM(filename), &
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file_status="OLD", &
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file_form="FORMATTED", &
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file_action="READ", &
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unit_number=unit)
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IF (debug_this_module .AND. output_unit > 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6,2A)") "INPP_@XCTYPE: in file: ", &
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TRIM(input_file_name), " Line:", input_line_number, &
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" Opened include file: ", TRIM(filename)
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WRITE (output_unit, *) TRIM(message)
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END IF
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! make room, save status and position the parser at the beginning of new file.
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inpp%io_stack_level = inpp%io_stack_level + 1
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CALL reallocate(inpp%io_stack_channel, 1, inpp%io_stack_level)
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@ -279,12 +271,12 @@ CONTAINS
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input_unit = unit
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CASE ("@SET")
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! split directive into variable name and value data.
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! Split directive into variable name and value data.
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varname = TRIM(input_line(indf:))
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IF (LEN_TRIM(varname) == 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@SET: Incorrect @SET directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"No variable name found for "//TRIM(mytag)//" directive in file <"// &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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@ -300,9 +292,9 @@ CONTAINS
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varname = TRIM(varname(indi:indf - 1))
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IF (.NOT. is_valid_varname(TRIM(varname))) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@SET: Invalid variable name in @SET directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Invalid variable name for "//TRIM(mytag)//" directive in file <"// &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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@ -313,9 +305,10 @@ CONTAINS
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value = TRIM(value(indi:))
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IF (LEN_TRIM(value) == 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@SET: Incorrect @SET directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Incomplete "//TRIM(mytag)//" directive: "// &
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"No value found for variable <"//TRIM(varname)//"> in file <"// &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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@ -367,19 +360,19 @@ CONTAINS
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cond2 = input_line(pos1 + 2:)
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check = .TRUE.
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IF ((pos2 > 0) .OR. (INDEX(cond2, "==") > 0)) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@IF: Incorrect @IF directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Incorrect "//TRIM(mytag)//" directive found in file <", &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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ELSEIF (pos2 > 0) THEN
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ELSE IF (pos2 > 0) THEN
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cond1 = input_line(indi:pos2 - 1)
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cond2 = input_line(pos2 + 2:)
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check = .FALSE.
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IF ((pos1 > 0) .OR. (INDEX(cond2, "/=") > 0)) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@IF: Incorrect @IF directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Incorrect "//TRIM(mytag)//" directive found in file <", &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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ELSE
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@ -457,7 +450,7 @@ CONTAINS
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pos1 = INDEX(input_line, "!")
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pos2 = INDEX(input_line, "#")
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IF (((pos1 > 0) .AND. (pos1 < indi)) .OR. ((pos2 > 0) .AND. (pos2 < indi))) THEN
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! comment. nothing to do here.
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! Nothing to do
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CYCLE
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END IF
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@ -479,30 +472,28 @@ CONTAINS
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END IF
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END DO
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IF (istat /= 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6)") &
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"INPP_@IF: Error while looking for @ENDIF directive in file: ", &
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TRIM(input_file_name), " Line:", input_line_number
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Error while searching for matching @ENDIF directive in file <"// &
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TRIM(input_file_name)//"> Line:", input_line_number
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CPABORT(TRIM(message))
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END IF
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END IF
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CASE ("@ENDIF")
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IF (debug_this_module .AND. output_unit > 0) THEN
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WRITE (output_unit, *) "INPP_@IF: found @ENDIF in normal parsing. Ignoring it."
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END IF
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! nothing to do. just return to skip the line.
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RETURN
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WRITE (UNIT=message, FMT="(A,I0)") &
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"Unmatched "//TRIM(mytag)//" directive found and ignored in file <"// &
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TRIM(input_file_name)//"> Line: ", input_line_number
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CPWARN(TRIM(message))
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CASE ("@PRINT")
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! for debugging of variables etc.
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! For debugging of variables etc.
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IF (output_unit > 0) THEN
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WRITE (UNIT=message, FMT="(3A,I6,2A)") "INPP_@PRINT: in file: ", &
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TRIM(input_file_name), " Line:", input_line_number, &
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" Text: ", TRIM(input_line(indf:))
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WRITE (output_unit, *) TRIM(message)
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WRITE (UNIT=output_unit, FMT="(T2,A,I0,A)") &
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TRIM(mytag)//" directive in file <"// &
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TRIM(input_file_name)//"> Line: ", input_line_number, &
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" ->"//TRIM(input_line(indf:))
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END IF
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RETURN
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! Do Nothing..
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END SELECT
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END SUBROUTINE inpp_process_directive
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@ -636,6 +627,7 @@ CONTAINS
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newline = input_line(1:pos1 - 2)//TRIM(inpp%variable_value(idx))//input_line(pos2 + 1:)
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input_line = newline
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END DO
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END SUBROUTINE inpp_expand_variables
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! **************************************************************************************************
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@ -103,7 +103,7 @@ syn keyword cp2kKeyword <xsl:value-of select="NAME[@type='alias']"/>
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" CP2K preprocessing directives
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"-----------------------------------------------------------------/
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syn keyword cp2kPreProc endif if include set xctype
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syn keyword cp2kPreProc ENDIF FFTYPE IF INCLUDE PRINT SET XCTYPE
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"-----------------------------------------------------------------/
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" CP2K strings
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