mirror of https://gitlab.com/QEF/q-e.git
138 lines
4.1 KiB
Fortran
138 lines
4.1 KiB
Fortran
!
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! Copyright (C) 2001-2003 PWSCF 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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program dos
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!--------------------------------------------------------------------
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!
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! Input (namelist &inputpp ... &end): Default value
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!
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! prefix prefix of input file produced by pw.x 'pwscf'
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! (wavefunctions are not needed)
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! outdir directory containing the input file ./
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! ngauss1, gaussian broadening parameters 0
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! degauss1 if absent, read from file 0.d0
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! Emin, Emax min, max energy (eV) for DOS plot band extrema
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! DeltaE energy grid step (eV) none
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! fildos output file containing DOS(E) dos.out
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!
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! In order to use tetrahedron method, the input file must
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! contain information on tetrahedra (option ltetra=.true.)
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! if degauss1, ngauss1 are specified they override what is
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! specified in the input file wrt summation method
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!
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! Parallel case implemented only for one processor!
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!
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USE io_global, ONLY : stdout
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use pwcom
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use io_files, only : nd_nmbr, prefix, tmp_dir
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#ifdef __PARA
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use para, only : me
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#endif
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implicit none
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character(len=80) :: fildos
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character(len=256) :: outdir
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real(kind=DP) :: E, DOSofE (2), DOSint, Elw, Eup, DeltaE, Emin, Emax, &
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degauss1
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integer :: nrot, ik, n, ndos, ngauss1, ios
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namelist /inputpp/ outdir, prefix, fildos, degauss1,ngauss1,&
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Emin, Emax, DeltaE
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logical :: minus_q
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!
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call start_postproc (nd_nmbr)
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#ifdef __PARA
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!
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! Works for parallel machines but only for one processor !!!
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!
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if (me == 1) then
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#endif
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!
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! set default values for variables in namelist
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!
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outdir='./'
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prefix ='pwscf'
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fildos =' '
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Emin =-1000000.
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Emax = 1000000.
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DeltaE = 0.01
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ngauss1= 0
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degauss1=0.d0
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!
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read (5, inputpp, err=200, iostat=ios )
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200 call errore('dos','reading inputpp namelist',abs(ios))
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!
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tmp_dir = trim(outdir)
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!
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call read_file
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!
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if (nks.ne.nkstot) call errore ('dos', 'not implemented', 1)
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!
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if (degauss1.ne.0.d0) then
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degauss=degauss1
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ngauss =ngauss1
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WRITE( stdout,'(/5x,"Gaussian broadening (read from input): ",&
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& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
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ltetra=.false.
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lgauss=.true.
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else if (ltetra) then
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WRITE( stdout,'(/5x,"Tetrahedra used"/)')
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else if (lgauss) then
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WRITE( stdout,'(/5x,"Gaussian broadening (read from file): ",&
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& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
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else
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if (degauss1.eq.0.d0) call errore('dos','I need a gaussian broadening!',1)
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end if
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!
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! find band extrema
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!
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Elw = et (1, 1)
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Eup = et (nbnd, 1)
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do ik = 2, nks
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Elw = min (Elw, et (1, ik) )
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Eup = max (Eup, et (nbnd, ik) )
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enddo
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if (degauss.ne.0.d0) then
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Eup = Eup + 3d0 * degauss
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Elw = Elw - 3d0 * degauss
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endif
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!
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Emin=max(Emin/13.6058,Elw)
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Emax=min(Emax/13.6058,Eup)
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DeltaE = DeltaE / 13.6058
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ndos = nint ( (Emax - Emin) / DeltaE+0.500001)
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DOSint = 0.0
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!
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open (unit = 4, file = fildos, status = 'unknown', form = 'formatted')
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if (nspin.eq.1) then
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write(4,'("# E (eV) dos(E) Int dos(E)")')
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else
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write(4,'("# E (eV) dosup(E) dosdw(E) Int dos(E)")')
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end if
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do n= 1, ndos
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E = Emin + (n - 1) * DeltaE
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if (ltetra) then
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call dos_t(et,nspin,nbnd, nks,ntetra,tetra, E, DOSofE)
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else
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call dos_g(et,nspin,nbnd, nks,wk,degauss,ngauss, E, DOSofE)
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endif
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if (nspin.eq.1) then
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DOSint = DOSint + DOSofE (1) * DeltaE
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write (4, '(f7.3,2e12.4)') E * 13.6058, DOSofE(1)/13.6058, DOSint
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else
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DOSint = DOSint + (DOSofE (1) + DOSofE (2) ) * DeltaE
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write (4, '(f7.3,3e12.4)') E * 13.6058, DOSofE/13.6058, DOSint
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endif
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enddo
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close (unit = 4)
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#ifdef __PARA
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end if
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#endif
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call stop_pp
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end program dos
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