mirror of https://gitlab.com/QEF/q-e.git
160 lines
5.1 KiB
Fortran
160 lines
5.1 KiB
Fortran
!
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! Copyright (C) 2001 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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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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subroutine readpp
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!-----------------------------------------------------------------------
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!
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! Read pseudopotentials
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!
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USE kinds, ONLY : DP
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USE atom, ONLY : chi, nchi, oc, mesh, rab, numeric, xmin, dx
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USE uspp_param, ONLY : iver, tvanp, newpseudo
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USE ions_base, ONLY : ntyp => nsp
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USE funct, ONLY : get_iexch, get_icorr, get_igcx, get_igcc
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USE io_files, ONLY : pseudo_dir, psfile
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USE io_global, ONLY : stdout
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!
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implicit none
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!
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character(len=256) :: file_pseudo
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! file name complete with path
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real(DP), allocatable :: chi2r(:)
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real(DP):: norm, eps = 1.0D-08
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integer :: iunps, isupf, l, nt, nb, ios
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integer :: iexch_, icorr_, igcx_, igcc_
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integer, external :: pseudo_type
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!
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iunps = 4
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l = len_trim (pseudo_dir)
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do nt = 1, ntyp
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!
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! iver, xmin, dx are not read from UPF format
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!
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iver(:,nt) = 0
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xmin(nt) = 0.d0
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dx(nt) = 0.d0
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! add / if needed
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if (pseudo_dir (l:l) .ne.'/') then
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file_pseudo = pseudo_dir (1:l) //'/'//psfile (nt)
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else
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file_pseudo = pseudo_dir (1:l) //psfile (nt)
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endif
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!
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open (unit = iunps, file = file_pseudo, status = 'old', form = &
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'formatted', iostat = ios)
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call errore ('readpp', 'file '//trim(file_pseudo)//' not found', ios)
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call read_pseudo (nt, iunps, isupf)
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! The new pseudopotential UPF format is detected via the presence
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! of the keyword '<PP_HEADER>' at the beginning of the file
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if (isupf /= 0) then
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rewind (unit = iunps)
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!
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! The type of the pseudopotential is determined by the file name:
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! *.vdb or *.van Vanderbilt US pseudopotential code pseudo_type=1
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! *.RRKJ3 Andrea's US new code pseudo_type=2
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! none of the above: PWSCF norm-conserving format pseudo_type=0
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!
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if ( pseudo_type (psfile (nt) ) == 1 .or. &
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pseudo_type (psfile (nt) ) == 2 ) then
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!
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! The vanderbilt pseudopotential is always in numeric form
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!
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numeric (nt) = .true.
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open (unit = iunps, file = file_pseudo, status = 'old', &
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form = 'formatted', iostat = ios)
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!
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! newpseudo distinguishes beteween US pseudopotentials
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! produced by Vanderbilt code and those produced
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! by Andrea's atomic code.
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!
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if (pseudo_type (psfile (nt) ) == 1) then
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newpseudo (nt) = .false.
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tvanp (nt) = .true.
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call readvan (nt, iunps)
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endif
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if (pseudo_type (psfile (nt) ) == 2) then
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newpseudo (nt) = .true.
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! tvanp is read inside readnewvan
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call readnewvan (nt, iunps)
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endif
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close (iunps)
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else
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tvanp (nt) = .false.
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newpseudo (nt) = .false.
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open (unit = iunps, file = file_pseudo, status = 'old', &
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form='formatted', iostat = ios)
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! numeric is read inside read_ncpp
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call read_ncpp (nt, iunps)
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close (iunps)
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endif
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else
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! UPF is always numeric
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numeric (nt) = .true.
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! UPF is RRKJ3-like
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newpseudo (nt) = .true.
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close (iunps)
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endif
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!
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if (nt == 1) then
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iexch_ = get_iexch()
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icorr_ = get_icorr()
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igcx_ = get_igcx()
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igcc_ = get_igcc()
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else
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if ( iexch_ /= get_iexch() .or. icorr_ /= get_icorr() .or. &
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igcx_ /= get_igcx() .or. igcc_ /= get_igcc() ) then
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CALL errore( 'readpp','inconsistent DFT read',nt)
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end if
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end if
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!
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! Check that there are no zero wavefunctions
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!
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allocate ( chi2r (mesh(nt)) )
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do nb = 1, nchi (nt)
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chi2r(:) = chi ( :mesh(nt), nb, nt ) **2
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call simpson (mesh(nt), chi2r(1), rab(1,nt), norm)
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!
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if ( norm < eps ) then
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WRITE( stdout,'(5X,"WARNING: atomic wfc # ",i2, &
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& " for atom type",i2," has zero norm")') nb, nt
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!
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! set occupancy to a small negative number so that this wfc
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! is not going to be used for starting wavefunctions
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!
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oc (nb, nt) = -eps
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end if
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enddo
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deallocate ( chi2r )
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!
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enddo
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!
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return
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end subroutine readpp
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!-----------------------------------------------------------------------
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integer function pseudo_type (psfile)
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!-----------------------------------------------------------------------
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implicit none
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character (len=*) :: psfile
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integer :: l
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!
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l = len_trim (psfile)
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pseudo_type = 0
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if (psfile (l - 3:l) .eq.'.vdb'.or.psfile (l - 3:l) .eq.'.van') &
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pseudo_type = 1
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if (l > 5) then
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if (psfile (l - 5:l) .eq.'.RRKJ3') pseudo_type = 2
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end if
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!
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return
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end function pseudo_type
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