2003-01-20 05:58:50 +08:00
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!
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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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!-----------------------------------------------------------------------
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2003-02-08 00:04:36 +08:00
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subroutine readpp (pseudo_dir, pseudop)
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!-----------------------------------------------------------------------
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!
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! Read pseudopotentials
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!
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#include "machine.h"
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use pwcom
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! input
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character :: pseudo_dir * 50
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! the directory containing pseudo files
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character (len=30) :: pseudop (npsx)
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! the name of pseudo files
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! local
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character :: file_pseudo * 80
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! file name complete with path
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integer :: iunps, isupf, l, nt, ios, pseudo_type
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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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! add / if needed
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if (pseudo_dir (l:l) .ne.'/') then
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file_pseudo = pseudo_dir (1:l) //'/'//pseudop (nt)
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else
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file_pseudo = pseudo_dir (1:l) //pseudop (nt)
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endif
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! The new pseudopotential UPF format is detected via the presence
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! of the keyword 'begin_header' at the start of the file
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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 read_pseudo (nt, iunps, isupf)
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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 (pseudop (nt) ) .eq.1 &
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.or.pseudo_type (pseudop (nt) ) .eq.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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call errore ('readin', 'file '//file_pseudo (1:len_trim ( &
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file_pseudo) ) //' not found', 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 (pseudop (nt) ) .eq.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 (pseudop (nt) ) .eq.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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err = 350, iostat = ios)
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350 call errore ('readin', &
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'file '//file_pseudo (1:len_trim(file_pseudo) ) //' not found', 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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enddo
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return
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end subroutine readpp
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!-----------------------------------------------------------------------
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integer function pseudo_type (pseudop)
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!-----------------------------------------------------------------------
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implicit none
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character (len=*) :: pseudop
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integer :: l
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!
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l = len_trim (pseudop)
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pseudo_type = 0
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if (pseudop (l - 3:l) .eq.'.vdb'.or.pseudop (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 (pseudop (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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