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Include of XC-section from data/xc_section possible
svn-origin-rev: 18148
This commit is contained in:
Jürg Hutter
parent
171e79d7c0
commit
179c601326
4 changed files with 140 additions and 1 deletions
7
data/xc_section/PBE.sec
Normal file
7
data/xc_section/PBE.sec
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@ -0,0 +1,7 @@
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#
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# PBE &XC SECTION: Test for @XCTYPE include
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#
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&XC
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&XC_FUNCTIONAL PBE
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&END XC_FUNCTIONAL
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&END XC
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@ -16,7 +16,7 @@
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! **************************************************************************************************
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MODULE cp_parser_inpp_methods
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USE cp_files, ONLY: close_file,&
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open_file
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open_file, file_exists
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USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
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USE cp_parser_inpp_types, ONLY: inpp_type
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USE kinds, ONLY: default_path_length,&
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@ -163,6 +163,96 @@ 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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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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CPABORT(TRIM(message))
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ENDIF
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indi = 1
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DO WHILE (is_whitespace(filename(indi:indi)))
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indi = indi+1
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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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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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filename = filename(pos1+1:pos1+pos2-1)
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ELSE
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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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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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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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CPABORT(TRIM(message))
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ENDIF
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! nothing to do. unquoted filename.
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ENDIF
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ENDIF
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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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IF (.NOT.file_exists(TRIM(filename))) 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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ENDIF
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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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CPABORT(TRIM(message))
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END IF
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! Let's check that files already opened won't be again opened
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DO i = 1, inpp%io_stack_level
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check = TRIM(filename) /= TRIM(inpp%io_stack_filename(i))
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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_@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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CALL reallocate(inpp%io_stack_lineno, 1, inpp%io_stack_level)
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CALL reallocate(p_long=inpp%io_stack_filename, lb_new=1, ub_new=inpp%io_stack_level)
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inpp%io_stack_channel(inpp%io_stack_level) = input_unit
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inpp%io_stack_lineno(inpp%io_stack_level) = input_line_number
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inpp%io_stack_filename(inpp%io_stack_level) = input_file_name
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input_file_name = TRIM(filename)
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input_line_number = 0
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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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varname = TRIM(input_line(indf:))
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40
tests/QS/regtest-gpw-1/He_PBE.inp
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40
tests/QS/regtest-gpw-1/He_PBE.inp
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@ -0,0 +1,40 @@
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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BASIS_SET_FILE_NAME BASIS_SET
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POTENTIAL_FILE_NAME POTENTIAL
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LSD
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&MGRID
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CUTOFF 140
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-8
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&END QS
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&SCF
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EPS_DIIS 0.1
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EPS_SCF 1.0E-4
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MAX_DIIS 4
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MAX_SCF 30
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SCF_GUESS atomic
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&END SCF
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# TEST for inculde of XC section
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@XCTYPE PBE
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&END DFT
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&SUBSYS
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&CELL
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ABC 8.0 4.0 4.0
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&END CELL
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&COORD
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H 0.000000 0.000000 0.000000
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H 1.000000 0.000000 0.000000
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&END COORD
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&KIND H
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BASIS_SET DZV-GTH-PADE
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POTENTIAL GTH-PADE-q1
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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&GLOBAL
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PROJECT H2
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PRINT_LEVEL MEDIUM
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&END GLOBAL
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@ -68,4 +68,6 @@ Ne_debug.inp 1 1e-13
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ghost_md.inp 1 1.0E-14 0
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#
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hf.inp 1 5.0E-11 -19.51410589756660
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#
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He_PBE.inp 1 1.0E-13 -1.143985244833561
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#EOF
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