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quantum-espresso/Modules/io_files.f90

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!
! Copyright (C) 2002-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!=----------------------------------------------------------------------------=!
MODULE io_files
!=----------------------------------------------------------------------------=!
!
USE parameters, ONLY: ntypx
!
! ... I/O related variables: file names, units, utilities
!
IMPLICIT NONE
!
SAVE
! ... directory for all temporary files
CHARACTER(len=256) :: tmp_dir = './'
! ... directory for large files on each node. Default: same as tmp_dir
CHARACTER(len=256) :: wfc_dir = 'undefined'
! ... prefix is prepended to all file (and directory) names
CHARACTER(len=256) :: prefix = 'os'
! ... for parallel case and distributed I/O: node number
CHARACTER(len=6) :: nd_nmbr = '000000'
! ... directory where pseudopotential files are found
CHARACTER(len=256) :: pseudo_dir = './'
! ... location of PP files after a restart from file
CHARACTER(len=256) :: pseudo_dir_cur = ' '
CHARACTER(len=256) :: psfile( ntypx ) = 'UPF'
!
CHARACTER(len=256) :: qexml_version = ' ' ! the format of the current qexml datafile
LOGICAL :: qexml_version_init = .FALSE. ! whether the fmt has been read or not
!
#ifdef __XSD
CHARACTER(LEN=256) :: qexsd_fmt = ' ', qexsd_version = ' '
LOGICAL :: qexsd_init = .FALSE.
#endif
CHARACTER(LEN=256) :: input_drho = ' ' ! name of the file with the input drho
CHARACTER(LEN=256) :: output_drho = ' ' ! name of the file with the output drho
!
CHARACTER(LEN=5 ), PARAMETER :: crash_file = 'CRASH'
CHARACTER (LEN=261) :: exit_file = 'os.EXIT' ! file required for a soft exit
!
CHARACTER (LEN=13), PARAMETER :: xmlpun = 'data-file.xml'
!
#ifdef __XSD
CHARACTER (LEN=20), PARAMETER :: xmlpun_schema = 'data-file-schema.xml'
#endif
!
! ... The units where various variables are saved
! ... Only units that are kept open during the run should be listed here
!
INTEGER :: iunres = 1 ! unit for the restart of the run
INTEGER :: iunpun = 4 ! unit for saving the final results (data-file.xml)
INTEGER :: iunwfc = 10 ! unit with wavefunctions
INTEGER :: iunoldwfc = 11 ! unit with old wavefunctions
INTEGER :: iunoldwfc2 = 12 ! as above at step -2
INTEGER :: iunhub = 13 ! unit for saving Hubbard-U atomic wfcs
INTEGER :: iunsat = 14 ! unit for saving (orthogonal) atomic wfcs * S
INTEGER :: iunmix = 15 ! unit for saving mixing information
!
INTEGER :: iunexit = 26 ! unit for a soft exit
INTEGER :: iunupdate = 27 ! unit for saving old positions (extrapolation)
INTEGER :: iunnewimage = 28 ! unit for parallelization among images
INTEGER :: iunlock = 29 ! as above (locking file)
!
INTEGER :: iunbfgs = 30 ! unit for the bfgs restart file
!
INTEGER :: iuntmp = 90 ! temporary unit, when used must be closed ASAP
!
INTEGER :: nwordwfc = 2 ! length of record in wavefunction file
INTEGER :: nwordatwfc = 2 ! length of record in atomic wfc file
INTEGER :: nwordwfcU = 2 ! length of record in atomic hubbard wfc file
INTEGER :: nwordwann = 2 ! length of record in sic wfc file
!
!... finite electric field
!
INTEGER :: iunefield = 31 ! unit to store wavefunction for calculating
! electric field operator
INTEGER :: iunefieldm = 32 ! unit to store projectors for hermitean
! electric field potential
INTEGER :: iunefieldp = 33 ! unit to store projectors for hermitean
! electric field potential
!
! ... For Wannier Hamiltonian
!
INTEGER :: iunwpp = 113
INTEGER :: iunwf = 114
INTEGER :: nwordwpp = 2
INTEGER :: nwordwf = 2
!
CONTAINS
!
!--------------------------------------------------------------------------
SUBROUTINE delete_if_present( filename, in_warning )
!--------------------------------------------------------------------------
!
USE io_global, ONLY : ionode, stdout
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: filename
LOGICAL, OPTIONAL, INTENT(IN) :: in_warning
LOGICAL :: exst, warning
INTEGER :: iunit
INTEGER, EXTERNAL :: find_free_unit
!
IF ( .NOT. ionode ) RETURN
!
INQUIRE( FILE = filename, EXIST = exst )
!
IF ( exst ) THEN
!
iunit = find_free_unit()
!
warning = .FALSE.
!
IF ( PRESENT( in_warning ) ) warning = in_warning
!
OPEN( UNIT = iunit, FILE = filename , STATUS = 'OLD' )
CLOSE( UNIT = iunit, STATUS = 'DELETE' )
!
IF ( warning ) &
WRITE( UNIT = stdout, FMT = '(/,5X,"WARNING: ",A, &
& " file was present; old file deleted")' ) filename
!
END IF
!
RETURN
!
END SUBROUTINE delete_if_present
!
!--------------------------------------------------------------------------
FUNCTION check_writable ( file_path, process_id ) RESULT ( ios )
!--------------------------------------------------------------------------
!
! ... if run by multiple processes, specific "process_id" to avoid
! ... opening, closing, deleting the same file from different processes
!
!
IMPLICIT NONE
!
CHARACTER(LEN=*), INTENT(IN) :: file_path
INTEGER, OPTIONAL, INTENT(IN) :: process_id
!
INTEGER :: ios
!
CHARACTER(LEN=6), EXTERNAL :: int_to_char
!
! ... check whether the scratch directory is writable
! ... note that file_path should end by a "/"
!
IF ( PRESENT (process_id ) ) THEN
OPEN( UNIT = 4, FILE = TRIM(file_path) // 'test' // &
& TRIM( int_to_char ( process_id ) ), &
& STATUS = 'UNKNOWN', FORM = 'UNFORMATTED', IOSTAT = ios )
ELSE
OPEN( UNIT = 4, FILE = TRIM(file_path) // 'test', &
STATUS = 'UNKNOWN', FORM = 'UNFORMATTED', IOSTAT = ios )
END IF
!
CLOSE( UNIT = 4, STATUS = 'DELETE' )
!
!-----------------------------------------------------------------------
END FUNCTION check_writable
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
subroutine diropn (unit, extension, recl, exst, tmp_dir_)
!-----------------------------------------------------------------------
!
! Opens a direct-access file named "prefix"."extension" in directory
! "tmp_dir_" if specified, in "tmp_dir" otherwise.
! In parallel execution, the node number is added to the file name.
! The record length is "recl" double-precision numbers.
! On output, "exst" is .T. if opened file already exists
! If recl=-1, the file existence is checked, nothing else is done
!
#if defined(__SX6)
# define DIRECT_IO_FACTOR 1
#else
# define DIRECT_IO_FACTOR 8
#endif
!
! the record length in direct-access I/O is given by the number of
! real*8 words times DIRECT_IO_FACTOR (may depend on the compiler)
!
USE kinds
implicit none
!
! first the input variables
!
character(len=*) :: extension
! input: name of the file to open
character(len=*), optional :: tmp_dir_
! optional variable, if present it is used as tmp_dir
integer :: unit, recl
! input: unit of the file to open
! input: length of the records
logical :: exst
! output: if true the file exists
!
! local variables
!
character(len=256) :: tempfile, filename
! complete file name
integer :: ios
integer*8 :: unf_recl
! used to check I/O operations
! length of the record
logical :: opnd
! Check if the optional variable tmp_dir is included
!
! if true the file is already opened
!
if (unit < 0) call errore ('diropn', 'wrong unit', 1)
!
! we first check that the file is not already openend
!
ios = 0
inquire (unit = unit, opened = opnd)
if (opnd) call errore ('diropn', "can't open a connected unit", abs(unit))
!
! then we check the filename extension
!
if (extension == ' ') call errore ('diropn','filename extension not given',2)
filename = trim(prefix) // "." // trim(extension)
if (present(tmp_dir_)) then
tempfile = trim(tmp_dir_) // trim(filename) //nd_nmbr
else
tempfile = trim(tmp_dir) // trim(filename) //nd_nmbr
endif
inquire (file = tempfile, exist = exst)
if (recl == -1) RETURN
!
! the unit for record length is unfortunately machine-dependent
!
unf_recl = DIRECT_IO_FACTOR * int(recl, kind=kind(unf_recl))
if (unf_recl <= 0) call errore ('diropn', 'wrong record length', 3)
!
open (unit, file = trim(adjustl(tempfile)), iostat = ios, form = 'unformatted', &
status = 'unknown', access = 'direct', recl = unf_recl)
if (ios /= 0) call errore ('diropn', 'error opening '//trim(tempfile), unit)
return
!-----------------------------------------------------------------------
end subroutine diropn
!-----------------------------------------------------------------------
!
!-----------------------------------------------------------------------
subroutine seqopn (unit, extension, formatt, exst, tmp_dir_)
!-----------------------------------------------------------------------
!
! this routine opens a file named "prefix"."extension"
! in tmp_dir for sequential I/O access
! If appropriate, the node number is added to the file name
!
implicit none
!
! first the dummy variables
!
character(len=*) :: formatt, extension
! input: name of the file to connect
! input: 'formatted' or 'unformatted'
character(len=*), optional :: tmp_dir_
! optional variable, if present it is used as tmp_dir
integer :: unit
! input: unit to connect
logical :: exst
! output: true if the file already exist
!
! here the local variables
!
character(len=256) :: tempfile, filename
! complete file name
integer :: ios
! integer variable to test I/O status
logical :: opnd
! true if the file is already opened
if (unit < 1) call errore ('seqopn', 'wrong unit', 1)
!
! test if the file is already opened
!
ios = 0
inquire (unit = unit, opened = opnd)
if (opnd) call errore ('seqopn', "can't open a connected unit", &
abs (unit) )
!
! then we check the extension of the filename
!
if (extension.eq.' ') call errore ('seqopn','filename extension not given',2)
filename = trim(prefix) // "." // trim(extension)
! Use the tmp_dir from input, if available
if ( present(tmp_dir_) ) then
tempfile = trim(tmp_dir_) // trim(filename)
else
tempfile = trim(tmp_dir) // trim(filename)
end if
if ( trim(nd_nmbr) /= '1' .and. trim(nd_nmbr) /= '01' .and. &
trim(nd_nmbr) /= '001' .and. trim(nd_nmbr) /= '0001' .and. &
trim(nd_nmbr) /= '00001' .and. trim(nd_nmbr) /= '000001' ) then
!
! do not add processor number to files opened by processor 1
! in parallel execution: if only the first processor writes,
! we do not want the filename to be dependent on the number
! of processors
!
tempfile = trim(tempfile) // nd_nmbr
end if
inquire (file = tempfile, exist = exst)
!
! Open the file
!
open (unit = unit, file = tempfile, form = formatt, status = &
'unknown', iostat = ios)
if (ios /= 0) call errore ('seqopn', 'error opening '//trim(tempfile), unit)
return
!-----------------------------------------------------------------------
end subroutine seqopn
!-----------------------------------------------------------------------
!
!=----------------------------------------------------------------------------=!
END MODULE io_files
!=----------------------------------------------------------------------------=!
!
!----------------------------------------------------------------------------
SUBROUTINE davcio( vect, nword, unit, nrec, io )
!----------------------------------------------------------------------------
!
! ... direct-access vector input/output
! ... read/write nword words starting from the address specified by vect
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: nword, unit, nrec, io
! input: the dimension of vect
! input: the unit where to read/write
! input: the record where to read/write
! input: flag if < 0 reading if > 0 writing
REAL(DP), INTENT(INOUT) :: vect(nword)
! input/output: the vector to read/write
!
INTEGER :: ios
! integer variable for I/O control
LOGICAL :: opnd
CHARACTER*256 :: name
!
!
CALL start_clock( 'davcio' )
!
IF ( unit <= 0 ) CALL errore( 'davcio', 'wrong unit', 1 )
IF ( nrec <= 0 ) CALL errore( 'davcio', 'wrong record number', 2 )
IF ( nword <= 0 ) CALL errore( 'davcio', 'wrong record length', 3 )
IF ( io == 0 ) CALL infomsg( 'davcio', 'nothing to do?' )
!
INQUIRE( UNIT = unit, OPENED = opnd, NAME = name )
!
IF ( .NOT. opnd ) &
CALL errore( 'davcio', 'unit is not opened', unit )
!
ios = 0
!
IF ( io < 0 ) THEN
!
READ( UNIT = unit, REC = nrec, IOSTAT = ios ) vect
IF ( ios /= 0 ) CALL errore( 'davcio', &
& 'error while reading from file "' // TRIM(name) // '"', unit )
!
ELSE IF ( io > 0 ) THEN
!
WRITE( UNIT = unit, REC = nrec, IOSTAT = ios ) vect
IF ( ios /= 0 ) CALL errore( 'davcio', &
& 'error while writing from file "' // TRIM(name) // '"', unit )
!
END IF
!
CALL stop_clock( 'davcio' )
!
RETURN
!
END SUBROUTINE davcio
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