mirror of https://gitlab.com/QEF/q-e.git
115 lines
4.7 KiB
Fortran
115 lines
4.7 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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!
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!-----------------------------------------------------------------------
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subroutine saveall (iun, iflag)
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!-----------------------------------------------------------------------
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!
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! This subroutine writes to (iflag=1) or reads from (iflag!=1) unit
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! iun all quantities needed in subsequent calculations that are not
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! i) dynamically allocated, ii) distributed in parallel execution
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!
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USE cell_base
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USE basis
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USE gvect
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USE gsmooth
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USE klist
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USE lsda_mod, ONLY: lsda
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USE ktetra, ONLY: ntetra, ltetra, nk1, nk2, nk3, k1, k2, k3
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USE symme, ONLY: s, ftau, nsym, invsym
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USE atom
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USE pseud
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USE nl_c_c, ONLY : a_nlcc, b_nlcc, alpha_nlcc, nlcc
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USE wvfct, ONLY: nbnd, npwx, nbndx, gamma_only
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USE ener, ONLY: ef
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USE force_mod, ONLY: lforce
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USE control_flags, ONLY: iswitch, istep, modenum, noinv
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USE char, ONLY : title, crystal, psd, sname
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USE us
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USE extfield
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USE fixed_occ, ONLY: tfixed_occ
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USE ldaU, ONLY: lda_plus_u, Hubbard_lmax, Hubbard_l, &
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Hubbard_U, Hubbard_alpha
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USE io_files
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USE funct
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implicit none
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integer :: iun, iflag
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! units where reads or writes
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! if 1 writes otherwise reads
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integer :: ios
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! integer variable for I/O control
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character (len=80) :: dummy_tmp_dir
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!
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if (iflag == 1) then
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write (iun) celldm, at, bg, alat, omega, tpiba, tpiba2, ibrav, symm_type
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write (iun) iswitch, istep, modenum
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write (iun) nat, ntyp, nbnd, npwx, nbndx, natomwfc, gamma_only
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write (iun) nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, gcutm, ecutwfc, dual
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write (iun) nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs, &
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doublegrid, gcutms
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write (iun) ef, degauss, nelec, nks, nkstot, ngauss, lgauss
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write (iun) k1, k2, k3, nk1, nk2, nk3, ntetra, ltetra
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write (iun) s, ftau, nsym, invsym, noinv
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write (iun) zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
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rho_atc, mesh, msh, nchi, lchi, numeric
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write (iun) cc, alpc, zp, aps, alps, zv, nlc, nnl, lmax, lloc, bhstype
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write (iun) dion, betar, qqq, qfunc, qfcoef, rinner, nbeta, &
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kkbeta, nqf, nqlc, ifqopt, lll, iver, tvanp, okvan
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write (iun) newpseudo
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write (iun) iexch, icorr, igcx, igcc, lsda
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write (iun) a_nlcc, b_nlcc, alpha_nlcc, nlcc
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write (iun) lforce
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write (iun) tfixed_occ
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write (iun) lda_plus_u, Hubbard_lmax, Hubbard_l, Hubbard_U, Hubbard_alpha
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write (iun) tefield, dipfield
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write (iun) edir
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write (iun) emaxpos, eopreg, eamp
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write (iun) title, crystal, atm, psd, sname, tmp_dir
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else
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read (iun, err = 100, iostat = ios) celldm, at, bg, alat, &
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omega, tpiba, tpiba2, ibrav, symm_type
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read (iun, err = 100, iostat = ios) iswitch, istep, modenum
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read (iun, err = 100, iostat = ios) nat, ntyp, nbnd, npwx, nbndx, &
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natomwfc, gamma_only
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read (iun, err = 100, iostat = ios) nr1, nr2, nr3, nrx1, nrx2, &
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nrx3, nrxx, gcutm, ecutwfc, dual
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read (iun, err = 100, iostat = ios) nr1s, nr2s, nr3s, nrx1s, &
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nrx2s, nrx3s, nrxxs, doublegrid, gcutms
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read (iun, err = 100, iostat = ios) ef, degauss, nelec, nks, nkstot,&
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ngauss, lgauss
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read (iun, err = 100, iostat = ios) k1, k2, k3, nk1, nk2, nk3, &
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ntetra, ltetra
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read (iun, err = 100, iostat = ios) s, ftau, nsym, invsym, noinv
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read (iun, err = 100, iostat = ios) zmesh, xmin, dx, r, rab, &
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vnl, chi, oc, rho_at, rho_atc, mesh, msh, nchi, lchi, numeric
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read (iun, err = 100, iostat = ios) cc, alpc, zp, aps, alps, &
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zv, nlc, nnl, lmax, lloc, bhstype
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read (iun, err = 100, iostat = ios) dion, betar, qqq, qfunc, &
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qfcoef, rinner, nbeta, kkbeta, nqf, nqlc, ifqopt, lll, iver, &
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tvanp, okvan
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read (iun, err = 100, iostat = ios) newpseudo
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read (iun, err = 100, iostat = ios) iexch, icorr, igcx, igcc, lsda
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read (iun, err = 100, iostat = ios) a_nlcc, b_nlcc, alpha_nlcc, nlcc
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read (iun, err = 100, iostat = ios) lforce
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read (iun, err = 100, iostat = ios) tfixed_occ
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read (iun, err = 100, iostat = ios) lda_plus_u, Hubbard_lmax, Hubbard_l, &
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Hubbard_U, Hubbard_alpha
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read (iun, err = 100, iostat = ios) tefield, dipfield
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read (iun, err = 100, iostat = ios) edir
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read (iun, err = 100, iostat = ios) emaxpos, eopreg, eamp
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read (iun, err = 100, iostat = ios) title, crystal, atm, psd, &
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sname, dummy_tmp_dir
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!
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100 call errore ('saveall', 'reading file', abs (ios) )
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endif
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return
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end subroutine saveall
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