mirror of https://gitlab.com/QEF/q-e.git
129 lines
5.6 KiB
Fortran
129 lines
5.6 KiB
Fortran
!
|
|
! Copyright (C) 2002-2005 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
|
|
!
|
|
! ... The name of the files
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
SAVE
|
|
!
|
|
CHARACTER(len=256) :: tmp_dir = './' ! directory for temporary files
|
|
CHARACTER(len=256) :: wfc_dir = 'undefined' ! directory for large files on each node, should be kept 'undefined' if not known
|
|
CHARACTER(len=256) :: prefix = 'os' ! prepended to file names
|
|
CHARACTER(len=3) :: nd_nmbr = '000' ! node number (used only in parallel case)
|
|
CHARACTER(len=256) :: pseudo_dir = './'
|
|
CHARACTER(len=256) :: psfile( ntypx ) = 'UPF'
|
|
CHARACTER(len=256) :: scradir = './'
|
|
CHARACTER(len=256) :: outdir = './'
|
|
!
|
|
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=19) :: band_file = ' '
|
|
CHARACTER(LEN=19) :: tran_file = ' '
|
|
CHARACTER(LEN=14) :: prefixt = ' '
|
|
CHARACTER(LEN=14) :: prefixl = ' '
|
|
CHARACTER(LEN=14) :: prefixs = ' '
|
|
CHARACTER(LEN=14) :: prefixr = ' '
|
|
CHARACTER(LEN=256) :: save_file = ' '
|
|
CHARACTER(LEN=256) :: fil_loc = ' ' ! file with 2D eigenvectors and eigenvalues
|
|
!
|
|
CHARACTER(LEN=14), PARAMETER :: rho_name = 'CHARGE_DENSITY'
|
|
CHARACTER(LEN=17), PARAMETER :: rho_name_up = 'CHARGE_DENSITY.UP'
|
|
CHARACTER(LEN=19), PARAMETER :: rho_name_down = 'CHARGE_DENSITY.DOWN'
|
|
CHARACTER(LEN=14), PARAMETER :: rho_name_avg = 'CHARGE_AVERAGE'
|
|
!
|
|
CHARACTER(LEN=4 ), PARAMETER :: chifile = 'CHI2'
|
|
CHARACTER(LEN=7 ), PARAMETER :: dielecfile = 'EPSILON'
|
|
!
|
|
CHARACTER(LEN=15), PARAMETER :: empty_file = 'EMPTY_STATES.WF'
|
|
CHARACTER(LEN=5 ), PARAMETER :: crash_file = 'CRASH'
|
|
CHARACTER(LEN=7 ), PARAMETER :: stop_file = '.cpstop'
|
|
CHARACTER(LEN=2 ), PARAMETER :: ks_file = 'KS'
|
|
CHARACTER(LEN=6 ), PARAMETER :: ks_emp_file = 'KS_EMP'
|
|
CHARACTER(LEN=16), PARAMETER :: sfac_file = 'STRUCTURE_FACTOR'
|
|
CHARACTER (LEN=256) :: &
|
|
dat_file = 'os.dat', &! file containing the enegy profile
|
|
int_file = 'os.int', &! file containing the interpolated energy profile
|
|
path_file = 'os.path', &! file containing informations needed to restart a path simulation
|
|
xyz_file = 'os.xyz', &! file containing coordinates of all images in xyz format
|
|
axsf_file = 'os.axsf', &! file containing coordinates of all images in axsf format
|
|
broy_file = 'os.broyden' ! file containing broyden's history
|
|
CHARACTER (LEN=261) :: &
|
|
exit_file = "os.EXIT" ! file required for a soft exit
|
|
!
|
|
CHARACTER (LEN=9), PARAMETER :: xmlpun_base = 'data-file'
|
|
CHARACTER (LEN=13), PARAMETER :: xmlpun = xmlpun_base // '.xml'
|
|
!
|
|
! ... The units where various variables are saved
|
|
!
|
|
INTEGER :: rhounit = 17
|
|
INTEGER :: emptyunit = 19
|
|
INTEGER :: crashunit = 15
|
|
INTEGER :: stopunit = 7
|
|
INTEGER :: ksunit = 18
|
|
INTEGER :: sfacunit = 20
|
|
INTEGER :: pseudounit = 10
|
|
INTEGER :: chiunit = 20
|
|
INTEGER :: dielecunit = 20
|
|
INTEGER :: opt_unit = 20 ! optional unit
|
|
!
|
|
! ... units in pwscf
|
|
!
|
|
INTEGER :: iunpun = 4 ! unit for saving the final results
|
|
INTEGER :: iunwfc = 10 ! unit with wavefunctions
|
|
INTEGER :: iunat = 13 ! unit for saving orthogonal atomic wfcs
|
|
INTEGER :: iunocc = 14 ! unit for saving the atomic n_{ij}
|
|
INTEGER :: iunoldwfc = 11 ! unit with old wavefunctions
|
|
INTEGER :: iunoldwfc2 = 12 ! as above at step -2
|
|
INTEGER :: iunigk = 16 ! unit for saving indices
|
|
INTEGER :: iunres = 1 ! unit for the restart of the run
|
|
INTEGER :: iunbfgs = 30 ! unit for the bfgs restart file
|
|
!
|
|
INTEGER :: nwordwfc = 2 ! lenght of record in wavefunction file
|
|
INTEGER :: nwordatwfc = 2 ! lenght of record in atomic wfc file
|
|
!
|
|
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 :: iunblock = 29 ! as above (blocking file)
|
|
!
|
|
! ... "path" specific
|
|
!
|
|
INTEGER :: iunpath = 6 ! unit for string output ( stdout or what else )
|
|
INTEGER :: iunrestart = 21 ! unit for saving the restart file ( neb_file )
|
|
INTEGER :: iundat = 22 ! unit for saving the enegy profile
|
|
INTEGER :: iunint = 23 ! unit for saving the interpolated energy profile
|
|
INTEGER :: iunxyz = 24 ! unit for saving coordinates ( xyz format )
|
|
INTEGER :: iunaxsf = 25 ! unit for saving coordinates ( axsf format )
|
|
INTEGER :: iunbroy = 26 ! unit for saving broyden's history
|
|
!
|
|
! ... meta-dynamics
|
|
!
|
|
INTEGER :: iunmeta = 77 ! unit for saving meta-dynamics history
|
|
!
|
|
! ... Y. Kanai combined smd/cp method
|
|
!
|
|
INTEGER :: smwout = 20 ! base value to compute index for replica files
|
|
!
|
|
INTEGER :: vib_out = 20 ! output of phrozen phonon vibrational calculation
|
|
INTEGER :: vib_mass = 21 ! isotope masses used for the dynamical matrix
|
|
!
|
|
!... finite electric field (Umari)
|
|
!
|
|
INTEGER :: iunefield = 31 ! unit to store wavefunction for calculatin electric field operator
|
|
!
|
|
!=----------------------------------------------------------------------------=!
|
|
END MODULE io_files
|
|
!=----------------------------------------------------------------------------=!
|