mirror of https://gitlab.com/QEF/q-e.git
132 lines
4.5 KiB
Fortran
132 lines
4.5 KiB
Fortran
!
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! Copyright (C) 2004 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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!---------------------------------------------------------------------
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subroutine read_newpseudo (ios)
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!---------------------------------------------------------------------
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!
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! This routine reads from input the quantities which defines
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! a multiprojector pseudopotential. It can be in the
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! Vanderbilt form or in the norm-conserving form
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!
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use ld1inc
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use funct, only: set_dft_from_indices
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implicit none
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integer :: &
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nb,mb, & ! counters on beta functions
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n, & ! counter on mesh points
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ir, & ! counters on mesh points
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ios, & ! I/O control: ios /= 0 means error
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iunps ! the unit with the pseudopotential
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integer :: iexch, icorr, igcx, igcc
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logical :: reldum
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if (file_pseudo.eq.' ') return
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iunps=29
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open(unit=iunps,file=file_pseudo,status='unknown', &
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& form='formatted', err=50, iostat=ios)
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50 call errore('read_newpseudo','opening file_pseudo',abs(ios))
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read( iunps, '(a75)', err=100, iostat=ios ) title
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read( iunps, '(i5)',err=100, iostat=ios ) pseudotype
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if (pseudotype /= 2 .and. pseudotype /= 3) &
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call errore('read_newpseudo','pseudotype is wrong',1)
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read( iunps, '(2l5)',err=100, iostat=ios ) reldum, nlcc
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if (reldum.and.rel.eq.0) call errore('read_newpseudo', &
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& 'relativistic pseudopotential and non relativistic calculation',-1)
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if (.not.reldum.and.rel.gt.0) call errore('read_newpseudo', &
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& 'non relativistic pseudopotential and relativistic calculation',-1)
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read( iunps, '(4i5)',err=100, iostat=ios ) iexch, icorr, igcx, igcc
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call set_dft_from_indices(iexch, icorr, igcx, igcc)
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read( iunps, '(2e17.11,i5)') zval, etots, lmax
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read( iunps, '(4e17.11,i5)',err=100, iostat=ios ) &
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xmin,rmax,zmesh,dx,mesh
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call do_mesh(rmax,zmesh,xmin,dx,0,ndm,mesh,r,r2,rab,sqr)
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read( iunps, '(2i5)', err=100, iostat=ios ) nwfs, nbeta
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read( iunps, '(1p4e19.11)', err=100, iostat=ios ) &
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( rcut(nb), nb=1,nwfs )
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read( iunps, '(1p4e19.11)', err=100, iostat=ios ) &
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( rcutus(nb), nb=1,nwfs )
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do nb=1,nwfs
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read(iunps,'(a2,2i3,f6.2)',err=100,iostat=ios) &
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els(nb), nns(nb), lls(nb), ocs(nb)
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enddo
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do nb=1,nbeta
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read ( iunps, '(i6)',err=100, iostat=ios ) ikk(nb)
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read ( iunps, '(1p4e19.11)',err=100, iostat=ios ) &
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( betas(ir,nb), ir=1,ikk(nb))
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do ir=ikk(nb)+1,mesh
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betas(ir,nb)=0.0_dp
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enddo
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do mb=1,nb
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read( iunps, '(1p4e19.11)', err=100, iostat=ios ) &
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bmat(nb,mb)
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bmat(mb,nb)=bmat(nb,mb)
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if (pseudotype.eq.3) then
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read(iunps,'(1p4e19.11)',err=100,iostat=ios) &
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qq(nb,mb)
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qq(mb,nb)=qq(nb,mb)
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read(iunps,'(1p4e19.11)',err=100,iostat=ios) &
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(qvan(n,nb,mb),n=1,mesh)
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do n=1,mesh
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qvan(n,mb,nb)=qvan(n,nb,mb)
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enddo
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else
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qq(nb,mb)=0.0_dp
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qq(mb,nb)=0.0_dp
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ddd(nb,mb,1)=bmat(nb,mb)
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ddd(mb,nb,1)=bmat(mb,nb)
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endif
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enddo
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enddo
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!
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! reads the local potential
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!
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read( iunps, '(1p4e19.11)',err=100, iostat=ios ) rcloc, &
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( vpsloc(ir), ir=1,mesh )
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!
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! reads the atomic charge
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!
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read( iunps, '(1p4e19.11)', err=100, iostat=ios ) &
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( rhos(ir,1), ir=1,mesh )
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!
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! if present reads the core charge
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!
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if ( nlcc ) then
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read( iunps, '(1p4e19.11)', err=100, iostat=ios ) &
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( rhoc(ir), ir=1,mesh )
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else
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rhoc = 0.0_dp
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endif
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!
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! read the pseudo wavefunctions of the atom
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!
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read( iunps, '(1p4e19.11)', err=100, iostat=ios ) &
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((phis(ir,nb),ir=1,mesh),nb=1,nwfs)
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100 continue
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!
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! do not stop with error message here: return error code instead
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!
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!call errore('read_newpseudo','Reading pseudo file', &
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! abs(ios))
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close(iunps)
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return
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end subroutine read_newpseudo
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