mirror of https://gitlab.com/QEF/q-e.git
94 lines
4.2 KiB
Fortran
94 lines
4.2 KiB
Fortran
!
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! Copyright (C) 2002 FPMD 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 io_files
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!=----------------------------------------------------------------------------=!
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USE parameters, ONLY: ntypx
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!
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! ... The name of the files
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!
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IMPLICIT NONE
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SAVE
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CHARACTER(len=80) :: tmp_dir = './' ! directory for temporary files
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CHARACTER(len=80) :: prefix = 'os' ! prepended to file names
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CHARACTER(len=3) :: nd_nmbr = '000' ! node number (used only in parallel case)
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CHARACTER(len=80) :: pseudo_dir = './'
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CHARACTER(len=80) :: psfile( ntypx ) = 'UPF'
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CHARACTER(len=80) :: scradir = './'
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CHARACTER(len=80) :: outdir = './'
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CHARACTER(LEN=80) :: input_drho = ' ' ! name of the file with the input drho
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CHARACTER(LEN=80) :: output_drho = ' ' ! name of the file with the output drho
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CHARACTER(LEN=80) :: band_file = ' '
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CHARACTER(LEN=80) :: tran_file = ' '
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CHARACTER(LEN=80) :: fil_loc = ' ' ! file with 2D eigenvectors and eigenvalues
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CHARACTER(LEN=14), PARAMETER :: rho_name = 'CHARGE_DENSITY'
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CHARACTER(LEN=17), PARAMETER :: rho_name_up = 'CHARGE_DENSITY.UP'
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CHARACTER(LEN=19), PARAMETER :: rho_name_down = 'CHARGE_DENSITY.DOWN'
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CHARACTER(LEN=14), PARAMETER :: rho_name_avg = 'CHARGE_AVERAGE'
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CHARACTER(LEN=15), PARAMETER :: empty_file = 'EMPTY_STATES.WF'
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CHARACTER(LEN=5 ), PARAMETER :: crash_file = 'CRASH'
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CHARACTER(LEN=7 ), PARAMETER :: stop_file = '.cpstop'
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CHARACTER(LEN=2 ), PARAMETER :: ks_file = 'KS'
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CHARACTER(LEN=6 ), PARAMETER :: ks_emp_file = 'KS_EMP'
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CHARACTER(LEN=16), PARAMETER :: sfac_file = 'STRUCTURE_FACTOR'
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CHARACTER (LEN=80) :: &
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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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neb_file = 'os.neb', &! file containing informations needed to restart a neb 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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CHARACTER (LEN=4), PARAMETER :: &
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exit_file = "EXIT" ! file required for a soft exit
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!
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! ... The units where various variables are saved
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!
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INTEGER :: rhounit = 17
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INTEGER :: emptyunit = 19
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INTEGER :: crashunit = 15
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INTEGER :: stopunit = 7
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INTEGER :: ksunit = 18
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INTEGER :: sfacunit = 20
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INTEGER :: pseudounit = 10
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INTEGER :: iunpun = 4 ! unit for saving the final results
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INTEGER :: iunwfc = 10 ! unit with wavefunctions
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INTEGER :: iunat = 13 ! unit for saving orthogonal atomic wfcs
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INTEGER :: iunocc = 14 ! unit for saving the atomic n_{ij}
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INTEGER :: iunoldwfc = 11 ! unit with old wavefunctions (molecular dynamics)
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INTEGER :: iunoldwfc2 = 12 ! as above at step -2
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INTEGER :: iunigk = 16 ! unit for saving indices
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INTEGER :: iunres = 1 ! unit for the restart of the run
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INTEGER :: iunbfgs = 30 ! unit for the bfgs restart file
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!
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INTEGER :: nwordwfc = 2 ! lenght of record in wavefunction file
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INTEGER :: nwordatwfc = 2 ! lenght of record in atomic wfc file
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!
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! ... NEB specific
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!
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INTEGER :: iunneb = 6 ! unit for NEB output ( stdout or what else )
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INTEGER :: iunrestart = 21 ! unit for saving the restart file ( neb_file )
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INTEGER :: iundat = 22 ! unit for saving the enegy profile
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INTEGER :: iunint = 23 ! unit for saving the interpolated energy profile
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INTEGER :: iunxyz = 24 ! unit for saving coordinates ( xyz format )
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INTEGER :: iunaxsf = 25 ! unit for saving coordinates ( axsf format )
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INTEGER :: iunexit = 26 ! unit for a soft exit
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!=----------------------------------------------------------------------------=!
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END MODULE io_files
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!=----------------------------------------------------------------------------=!
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