mirror of https://gitlab.com/QEF/q-e.git
Routine write_fake_pseudo extracted from ld1.f90 and named write_ae_pseudo.
Initialized some uninitialized variables that are written in the UPF file. A bug fix: the list of the wavefunctions was not written correctly by pseudo_header. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4941 c92efa57-630b-4861-b058-cf58834340f0
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dalcorso
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@ -86,6 +86,7 @@ vext.o \
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vpack.o \
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v_of_rho_at.o \
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write_cpmd.o \
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write_ae_pseudo.o \
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write_paw_recon.o \
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write_pseudo.o \
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write_results.o \
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@ -42,7 +42,7 @@ program ld1
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! all-electron calculation
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!
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call all_electron(.true.,1)
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if ( write_coulomb ) call write_fake_pseudo ( )
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if ( write_coulomb ) call write_ae_pseudo ( )
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!
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elseif (iswitch.eq.2) then
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!
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@ -68,55 +68,3 @@ program ld1
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end program ld1
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!
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!---------------------------------------------------------------------
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subroutine write_fake_pseudo
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!---------------------------------------------------------------------
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!
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use io_global, only : ionode, ionode_id
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use mp, only : mp_bcast
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use ld1inc, only : file_pseudopw, rel, grid, &
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etot, zed, nwf, el, ll, oc, psi, rho, &
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etots,zval,nwfts,elts,llts,octs,phits,rhos
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implicit none
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integer :: ios, & ! I/O control
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iunps ! the unit with the pseudopotential
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character (len=2) :: atom
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character (len=2), external :: atom_name
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atom = atom_name(nint(zed))
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IF ( atom(1:1) == ' ' ) THEN
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file_pseudopw = atom(2:2) // '.UPF'
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ELSE
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file_pseudopw = TRIM(atom) // '.UPF'
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END IF
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iunps=28
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if (ionode) &
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open(unit=iunps, file=trim(file_pseudopw), status='unknown', &
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form='formatted', err=50, iostat=ios)
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50 call mp_bcast(ios, ionode_id)
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call errore('write_fake_pseudo','opening file_pseudopw',abs(ios))
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if ( rel==2 ) call errore('write_fake_pseudo','you cannot be serious!!!',rel)
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if (ionode) then
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!
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call write_pseudo_comment(iunps)
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zval = zed
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etots= etot
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call write_pseudo_header(iunps)
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call write_pseudo_mesh(iunps)
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nwfts = nwf
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elts(1:nwfts) = el(1:nwf)
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llts(1:nwfts) = ll(1:nwf)
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octs(1:nwfts) = oc(1:nwf)
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phits(1:grid%mesh,1:nwfts) = psi(1:grid%mesh,1,1:nwf )
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call write_pseudo_pswfc(iunps)
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rhos(1:grid%mesh,1)= rho(1:grid%mesh,1)
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call write_pseudo_rhoatom(iunps)
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!
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close(iunps)
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!
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endif
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!
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return
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end subroutine write_fake_pseudo
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@ -0,0 +1,71 @@
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!
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!---------------------------------------------------------------------
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subroutine write_ae_pseudo
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!---------------------------------------------------------------------
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!
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! This routine generates a UPF file with a local Coulomb potential
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! and the all-electron starting wave-functions. It allows to make
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! an all-electron calculation with plane-waves.
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!
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use kinds, only : dp
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use io_global, only : ionode, ionode_id
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use mp, only : mp_bcast
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use ld1inc, only : file_pseudopw, rel, grid, &
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etot, zed, nwf, el, ll, oc, psi, rho, &
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etots,zval,nwfts,elts,llts,octs,phits,rhos, &
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nwfs, lloc, rcloc, iswitch, nlcc, lpaw, ecutrho, &
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ecutwfc, nbeta, lmax
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implicit none
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integer :: ios, & ! I/O control
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iunps ! the unit with the pseudopotential
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character (len=2) :: atom
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character (len=2), external :: atom_name
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IF (iswitch /= 1 ) call errore('write_ae_pseudo','wrong iswitch',1)
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atom = atom_name(nint(zed))
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IF ( atom(1:1) == ' ' ) THEN
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file_pseudopw = atom(2:2) // '.UPF'
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ELSE
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file_pseudopw = TRIM(atom) // '.UPF'
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END IF
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iunps=28
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if (ionode) &
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open(unit=iunps, file=trim(file_pseudopw), status='unknown', &
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form='formatted', err=50, iostat=ios)
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50 call mp_bcast(ios, ionode_id)
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call errore('write_ae_pseudo','opening file_pseudopw',abs(ios))
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if ( rel==2 ) call errore('write_ae_pseudo','you cannot be serious!!!',rel)
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if (ionode) then
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!
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lloc = 0
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rcloc = 0.0_DP
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nwfs = 0
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call write_pseudo_comment(iunps)
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zval = zed
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etots= etot
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nwfts = nwf
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nbeta = 0
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nlcc = .false.
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ecutwfc=0.0_DP
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ecutrho=0.0_DP
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lpaw=.false.
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lmax=0
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elts(1:nwfts) = el(1:nwf)
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llts(1:nwfts) = ll(1:nwf)
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octs(1:nwfts) = oc(1:nwf)
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phits(1:grid%mesh,1:nwfts) = psi(1:grid%mesh,1,1:nwf )
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call write_pseudo_header(iunps)
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call write_pseudo_mesh(iunps)
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call write_pseudo_pswfc(iunps)
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rhos(1:grid%mesh,1)= rho(1:grid%mesh,1)
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call write_pseudo_rhoatom(iunps)
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!
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close(iunps)
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!
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endif
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!
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return
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end subroutine write_ae_pseudo
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