mirror of https://gitlab.com/QEF/q-e.git
191 lines
6.2 KiB
Fortran
191 lines
6.2 KiB
Fortran
!
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! Copyright (C) 2002-2005 Quantum ESPRESSO 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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SUBROUTINE from_restart( )
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : tbeg, taurdr, tfor, tsdp, tv0rd, &
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iprsta, tsde, tzeroe, tzerop, nbeg, tranp, amprp, thdyn, &
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tzeroc, force_pairing, trhor, ampre, trane, tpre, dt_old
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USE wavefunctions_module, ONLY : c0, cm, phi => cp
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USE electrons_module, ONLY : occn_info
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USE electrons_base, ONLY : nspin, iupdwn, nupdwn, f, nbsp
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USE io_global, ONLY : ionode, ionode_id, stdout
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USE cell_base, ONLY : ainv, h, hold, deth, r_to_s, s_to_r, boxdimensions, &
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velh, a1, a2, a3
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USE ions_base, ONLY : na, nsp, iforce, vel_srt, nat, randpos
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USE time_step, ONLY : tps, delt
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USE ions_positions, ONLY : taus, tau0, tausm, taum, vels, fion, fionm, set_velocities
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USE ions_nose, ONLY : xnhp0, xnhpm
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USE grid_dimensions, ONLY : nr1, nr2, nr3
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USE reciprocal_vectors, ONLY : mill_l
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USE printout_base, ONLY : printout_pos
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USE gvecs, ONLY : ngs
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USE gvecw, ONLY : ngw
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USE cp_interfaces, ONLY : phfacs, strucf
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USE energies, ONLY : eself, dft_energy_type
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USE wave_base, ONLY : rande_base
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USE mp_global, ONLY : me_image, mpime
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USE efield_module, ONLY : efield_berry_setup, tefield, &
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efield_berry_setup2, tefield2
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USE small_box, ONLY : ainvb
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USE uspp, ONLY : okvan, vkb, nkb
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USE core, ONLY : nlcc_any
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USE cp_main_variables, ONLY : ht0, htm, lambdap, lambda, lambdam, ei1, ei2, ei3, eigr, &
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sfac, bec, taub, irb, eigrb, edft
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USE cdvan, ONLY : dbec
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USE time_step, ONLY : delt
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USE atoms_type_module, ONLY : atoms_type
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!
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IMPLICIT NONE
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!
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! ... We are restarting from file recompute ainv
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!
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CALL invmat( 3, h, ainv, deth )
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!
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! ... Reset total time counter if the run is not strictly 'restart'
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!
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IF ( nbeg < 1 ) tps = 0.D0
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!
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IF ( taurdr ) THEN
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!
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! ... Input positions read from input file and stored in tau0
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! ... in readfile, only scaled positions are read
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!
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CALL r_to_s( tau0, taus, na, nsp, ainv )
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!
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END IF
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!
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IF ( ANY( tranp(1:nsp) ) ) THEN
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!
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! ... Input positions are randomized
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!
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CALL randpos( taus, na, nsp, tranp, amprp, ainv, iforce )
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!
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END IF
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!
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IF ( tzerop .AND. tfor ) THEN
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!
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CALL r_to_s( vel_srt, vels, na, nsp, ainv )
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!
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CALL set_velocities( tausm, taus, vels, iforce, nat, delt )
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!
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IF( tzerop ) WRITE( stdout, '(" Ionic velocities set to zero")' )
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!
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END IF
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!
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CALL s_to_r( taus, tau0, na, nsp, h )
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!
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CALL s_to_r( tausm, taum, na, nsp, h )
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!
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IF ( tzeroc ) THEN
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!
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hold = h
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velh = 0.D0
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!
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htm = ht0
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ht0%hvel = 0.D0
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!
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END IF
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!
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fion = 0.D0
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!
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IF( force_pairing ) THEN
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cm(:,iupdwn(2):nbsp) = cm(:,1:nupdwn(2))
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c0(:,iupdwn(2):nbsp) = c0(:,1:nupdwn(2))
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lambdap( :, :, 2) = lambdap( :, :, 1)
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lambda( :, :, 2) = lambda( :, :, 1)
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lambdam( :, :, 2) = lambdam( :, :, 1)
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END IF
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!
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IF ( tzeroe ) THEN
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!
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lambdam = lambda
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!
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cm = c0
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!
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WRITE( stdout, '(" Electronic velocities set to zero")' )
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!
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END IF
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!
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! ... computes form factors and initializes nl-pseudop. according
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! ... to starting cell (from ndr or again standard input)
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!
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IF ( okvan .or. nlcc_any ) THEN
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CALL initbox( tau0, taub, irb, ainv, a1, a2, a3 )
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CALL phbox( taub, eigrb, ainvb )
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END IF
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!
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CALL phfacs( ei1, ei2, ei3, eigr, mill_l, taus, nr1, nr2, nr3, nat )
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!
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CALL strucf( sfac, ei1, ei2, ei3, mill_l, ngs )
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!
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CALL prefor( eigr, vkb )
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!
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CALL formf( .TRUE. , eself )
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!
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IF ( trane ) THEN
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!
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WRITE( stdout, 515 ) ampre
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!
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515 FORMAT( 3X,'Initial random displacement of el. coordinates',/ &
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3X,'Amplitude = ',F10.6 )
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!
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CALL rande_base( c0, ampre )
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CALL gram( vkb, bec, nkb, c0, ngw, nbsp )
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!
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IF( force_pairing ) c0(:,iupdwn(2):nbsp) = c0(:,1:nupdwn(2))
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!
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cm = c0
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!
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END IF
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!
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CALL calbec( 1, nsp, eigr, c0, bec )
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!
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IF ( tpre ) CALL caldbec( ngw, nkb, nbsp, 1, nsp, eigr, c0, dbec )
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!
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IF ( tefield ) CALL efield_berry_setup( eigr, tau0 )
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IF ( tefield2 ) CALL efield_berry_setup2( eigr, tau0 )
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!
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edft%eself = eself
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!
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IF( tzerop .or. tzeroe .or. tzeroc ) THEN
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IF( .not. ( tzerop .and. tzeroe .and. ( tzeroc .or. .not. thdyn ) ) ) THEN
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IF( ionode ) THEN
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WRITE( stdout, * ) 'WARNING setting to ZERO ions, electrons and cell velocities without '
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WRITE( stdout, * ) 'setting to ZERO all velocities could generate meaningles trajectories '
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END IF
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END IF
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END IF
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!
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!
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! dt_old should be -1.0 here if untouched ...
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!
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if ( dt_old > 0.0d0 ) then
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tausm = taus - (taus-tausm)*delt/dt_old
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xnhpm = xnhp0 - (xnhp0-xnhpm)*delt/dt_old
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WRITE( stdout, '(" tausm & xnhpm were rescaled ")' )
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endif
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!
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RETURN
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!
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100 FORMAT( /,3X,'MD PARAMETERS READ FROM RESTART FILE',/ &
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,3X,'------------------------------------' )
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110 FORMAT( 3X,'Cell variables From RESTART file' )
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120 FORMAT( 3X,'Cell variables From INPUT file' )
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130 FORMAT( 3X,'Ions positions From RESTART file' )
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140 FORMAT( 3X,'Ions positions From INPUT file' )
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150 FORMAT( 3X,'Ions Velocities From RESTART file' )
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155 FORMAT( 3X,'Ions Velocities set to ZERO' )
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160 FORMAT( 3X,'Ions Velocities From STANDARD INPUT' )
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170 FORMAT( 3X,'Electronic Velocities From RESTART file' )
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180 FORMAT( 3X,'Electronic Velocities set to ZERO' )
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!
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END SUBROUTINE from_restart
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