mirror of https://gitlab.com/QEF/q-e.git
76 lines
2.5 KiB
Fortran
76 lines
2.5 KiB
Fortran
!
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! Copyright (C) 2010 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!----------------------------------------------------------------------------
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MODULE path_io_units_module
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!----------------------------------------------------------------------------
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!
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! ... this module contains the I/O units and files used by "path"-routines
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!
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USE io_files, ONLY : find_free_unit
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!
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IMPLICIT NONE
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!
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!
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SAVE
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!
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INTEGER :: iunpath = 6
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INTEGER :: stdinpath = 5
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CHARACTER (LEN=256) :: &
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dat_file = 'os.dat', &! file containing the enegy profile
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int_file = 'os.int', &! file containing the interpolated energy profile
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crd_file = 'os.crd', &! file containing path coordinates in pw.x input format
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path_file = 'os.path', &! file containing informations needed to restart a path simulation
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xyz_file = 'os.xyz', &! file containing coordinates of all images in xyz format
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axsf_file = 'os.axsf', &! file containing coordinates of all images in axsf format
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broy_file = 'os.broyden' ! file containing broyden's history
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!
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INTEGER :: iunrestart = 2021 ! unit for saving the restart file ( neb_file )
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INTEGER :: iundat = 2022 ! unit for saving the enegy profile
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INTEGER :: iunint = 2023 ! unit for saving the interpolated energy profile
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INTEGER :: iunxyz = 2024 ! unit for saving coordinates ( xyz format )
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INTEGER :: iunaxsf = 2025 ! unit for saving coordinates ( axsf format )
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INTEGER :: iunbroy = 2026 ! unit for saving broyden's history
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INTEGER :: iuncrd = 2027 ! unit for saving coordinates in pw.x input format
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INTEGER :: iunnewimage = 28 ! unit for parallelization among images
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!
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!
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CONTAINS
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!
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SUBROUTINE set_io_units()
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!
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IMPLICIT NONE
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!
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iunrestart = find_free_unit()
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iundat = find_free_unit()
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iunint = find_free_unit()
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iunxyz = find_free_unit()
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iunaxsf = find_free_unit()
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iunbroy = find_free_unit()
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iuncrd = find_free_unit()
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iunnewimage = find_free_unit()
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!
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END SUBROUTINE set_io_units
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!
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SUBROUTINE set_output_unit()
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!
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IMPLICIT NONE
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!
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iunpath = find_free_unit()
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!
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END SUBROUTINE set_output_unit
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!
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SUBROUTINE set_input_unit()
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!
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IMPLICIT NONE
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!
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stdinpath = find_free_unit()
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!
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END SUBROUTINE set_input_unit
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!
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END MODULE path_io_units_module
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