! ! Copyright (C) 2002-2005 Quantum-ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !=----------------------------------------------------------------------------=! MODULE restart_file !=----------------------------------------------------------------------------=! USE kinds, ONLY: DP IMPLICIT NONE PRIVATE SAVE REAL(DP) :: cclock EXTERNAL :: cclock PUBLIC :: writefile, readfile INTERFACE readfile MODULE PROCEDURE readfile_cp, readfile_fpmd END INTERFACE INTERFACE writefile MODULE PROCEDURE writefile_cp, writefile_fpmd END INTERFACE !=----------------------------------------------------------------------------=! CONTAINS !=----------------------------------------------------------------------------=! !----------------------------------------------------------------------- subroutine writefile_cp & & ( ndw,h,hold,nfi,c0,cm,taus,tausm,vels,velsm,acc, & & lambda,lambdam,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,nhpcl,nhpdim,ekincm,& & xnhh0,xnhhm,vnhh,velh,ecut,ecutw,delt,pmass,ibrav,celldm, & & fion, tps, mat_z, occ_f, rho ) !----------------------------------------------------------------------- ! ! read from file and distribute data calculated in preceding iterations ! USE ions_base, ONLY: nsp, na, cdmi, taui USE cell_base, ONLY: s_to_r USE cp_restart, ONLY: cp_writefile USE electrons_base, ONLY: nspin, nbnd, nbsp, iupdwn, nupdwn USE electrons_module, ONLY: ei USE io_files, ONLY: scradir USE ensemble_dft, ONLY: tens USE mp, ONLY: mp_bcast USE mp_global, ONLY: root_image, intra_image_comm ! implicit none integer, INTENT(IN) :: ndw, nfi REAL(DP), INTENT(IN) :: h(3,3), hold(3,3) complex(8), INTENT(IN) :: c0(:,:), cm(:,:) REAL(DP), INTENT(IN) :: tausm(:,:), taus(:,:), fion(:,:) REAL(DP), INTENT(IN) :: vels(:,:), velsm(:,:) REAL(DP), INTENT(IN) :: acc(:), lambda(:,:,:), lambdam(:,:,:) REAL(DP), INTENT(IN) :: xnhe0, xnhem, vnhe, ekincm REAL(DP), INTENT(IN) :: xnhp0(:), xnhpm(:), vnhp(:) integer, INTENT(in) :: nhpcl, nhpdim REAL(DP), INTENT(IN) :: xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3) REAL(DP), INTENT(in) :: ecut, ecutw, delt REAL(DP), INTENT(in) :: pmass(:) REAL(DP), INTENT(in) :: celldm(:) REAL(DP), INTENT(in) :: tps REAL(DP), INTENT(in) :: rho(:,:) integer, INTENT(in) :: ibrav REAL(DP), INTENT(in) :: occ_f(:) REAL(DP), INTENT(in) :: mat_z(:,:,:) REAL(DP) :: ht(3,3), htm(3,3), htvel(3,3), gvel(3,3) integer :: nk = 1, ispin, i, ib REAL(DP) :: xk(3,1) = 0.0d0, wk(1) = 1.0d0 REAL(DP), ALLOCATABLE :: occ_ ( :, :, : ) REAL(DP) :: htm1(3,3), omega ! ! Do not write restart file if the unit number ! is negative, this is used mainly for benchmarks ! and tests ! if ( ndw < 1 ) then return end if ht = TRANSPOSE( h ) htm = TRANSPOSE( hold ) htvel = TRANSPOSE( velh ) gvel = 0.0d0 ALLOCATE( occ_ ( nbnd, 1, nspin ) ) occ_ = 0.0d0 do ispin = 1, nspin do i = iupdwn ( ispin ), iupdwn ( ispin ) - 1 + nupdwn ( ispin ) occ_ ( i - iupdwn ( ispin ) + 1, 1, ispin ) = occ_f( i ) end do end do ! ! Sincronize lambdas, whose replicas could diverge on ! different processors ! CALL mp_bcast( lambda, root_image, intra_image_comm ) CALL mp_bcast( lambdam, root_image, intra_image_comm ) IF( tens ) THEN CALL cp_writefile( ndw, scradir, .TRUE., nfi, tps, acc, nk, xk, wk, & ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi , taus, & vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim, occ_ , & occ_ , lambda, lambdam, xnhe0, xnhem, vnhe, ekincm, ei, & rho, c02 = c0, cm2 = cm, mat_z = mat_z ) ELSE CALL cp_writefile( ndw, scradir, .TRUE., nfi, tps, acc, nk, xk, wk, & ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi , taus, & vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim, occ_ , & occ_ , lambda, lambdam, xnhe0, xnhem, vnhe, ekincm, ei, & rho, c02 = c0, cm2 = cm ) END IF DEALLOCATE( occ_ ) return end subroutine writefile_cp !----------------------------------------------------------------------- subroutine readfile_cp & & ( flag, ndr,h,hold,nfi,c0,cm,taus,tausm,vels,velsm,acc, & & lambda,lambdam,xnhe0,xnhem,vnhe,xnhp0,xnhpm,vnhp,nhpcl,nhpdim,ekincm,& & xnhh0,xnhhm,vnhh,velh,ecut,ecutw,delt,pmass,ibrav,celldm,& & fion, tps, mat_z, occ_f ) !----------------------------------------------------------------------- ! ! read from file and distribute data calculated in preceding iterations ! USE io_files, ONLY : scradir USE electrons_base, ONLY : nbnd, nbsp, nspin, nupdwn, iupdwn USE gvecw, ONLY : ngw, ngwt USE ions_base, ONLY : nsp, na, cdmi, taui USE cp_restart, ONLY : cp_readfile, cp_read_cell, cp_read_wfc USE ensemble_dft, ONLY : tens USE autopilot, ONLY : event_step, event_index, max_event_step USE autopilot, ONLY : employ_rules ! implicit none integer :: ndr, nfi, flag REAL(DP) :: h(3,3), hold(3,3) complex(8) :: c0(:,:), cm(:,:) REAL(DP) :: tausm(:,:),taus(:,:), fion(:,:) REAL(DP) :: vels(:,:), velsm(:,:) REAL(DP) :: acc(:),lambda(:,:,:), lambdam(:,:,:) REAL(DP) :: xnhe0,xnhem,vnhe REAL(DP) :: xnhp0(:), xnhpm(:), vnhp(:) integer, INTENT(inout) :: nhpcl,nhpdim REAL(DP) :: ekincm REAL(DP) :: xnhh0(3,3),xnhhm(3,3),vnhh(3,3),velh(3,3) REAL(DP), INTENT(in) :: ecut, ecutw, delt REAL(DP), INTENT(in) :: pmass(:) REAL(DP), INTENT(in) :: celldm(6) integer, INTENT(in) :: ibrav REAL(DP), INTENT(OUT) :: tps REAL(DP), INTENT(INOUT) :: mat_z(:,:,:), occ_f(:) ! REAL(DP) :: ht(3,3), htm(3,3), htvel(3,3), gvel(3,3) integer :: nk = 1, ispin, i, ib REAL(DP) :: xk(3,1) = 0.0d0, wk(1) = 1.0d0 REAL(DP), ALLOCATABLE :: occ_ ( :, :, : ) REAL(DP) :: htm1(3,3), b1(3) , b2(3), b3(3), omega LOGICAL::lopen IF( flag == -1 ) THEN CALL cp_read_cell( ndr, scradir, .TRUE., ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh ) h = TRANSPOSE( ht ) hold = TRANSPOSE( htm ) velh = TRANSPOSE( htvel ) RETURN ELSE IF ( flag == 0 ) THEN DO ispin = 1, nspin CALL cp_read_wfc( ndr, scradir, 1, 1, ispin, nspin, c2 = cm(:,:), tag = 'm' ) END DO RETURN END IF ALLOCATE( occ_ ( nbnd, 1, nspin ) ) IF( tens ) THEN CALL cp_readfile( ndr, scradir, .TRUE., nfi, tps, acc, nk, xk, wk, & ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi, taus, & vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim,occ_ , & occ_ , lambda, lambdam, b1, b2, b3, & xnhe0, xnhem, vnhe, ekincm, c02 = c0, cm2 = cm, mat_z = mat_z ) ELSE CALL cp_readfile( ndr, scradir, .TRUE., nfi, tps, acc, nk, xk, wk, & ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, taui, cdmi, taus, & vels, tausm, velsm, fion, vnhp, xnhp0, xnhpm, nhpcl,nhpdim,occ_ , & occ_ , lambda, lambdam, b1, b2, b3, & xnhe0, xnhem, vnhe, ekincm, c02 = c0, cm2 = cm ) END IF ! AutoPilot (Dynamic Rules) Implementation event_index = 1 do while (event_step(event_index) <= nfi) ! Assuming that the remaining dynamic parm values are set correctly by reading ! the the restart file. ! if this is not true, employ rules as events are updated right here as: call employ_rules() event_index = event_index + 1 if( event_index > max_event_step ) then call errore(' readfile ','maximum events exceeded for dynamic rules', 1) endif enddo do ispin = 1, nspin do i = iupdwn ( ispin ), iupdwn ( ispin ) - 1 + nupdwn ( ispin ) occ_f( i ) = occ_ ( i - iupdwn ( ispin ) + 1, 1, ispin ) end do end do DEALLOCATE( occ_ ) h = TRANSPOSE( ht ) hold = TRANSPOSE( htm ) velh = TRANSPOSE( htvel ) return end subroutine readfile_cp !=----------------------------------------------------------------------------=! SUBROUTINE writefile_fpmd( nfi, trutime, c0, cm, cdesc, occ, & atoms_0, atoms_m, acc, taui, cdmi, & ht_m, ht_0, rho, vpot) USE cell_module, only: boxdimensions, r_to_s USE brillouin, only: kpoints, kp USE wave_types, ONLY: wave_descriptor USE control_flags, ONLY: ndw, gamma_only USE control_flags, ONLY: twfcollect, force_pairing USE atoms_type_module, ONLY: atoms_type USE io_global, ONLY: ionode, ionode_id USE io_global, ONLY: stdout USE electrons_nose, ONLY: xnhe0, xnhem, vnhe USE electrons_base, ONLY: nbsp, nspin, nudx USE cell_nose, ONLY: xnhh0, xnhhm, vnhh USE ions_nose, ONLY: vnhp, xnhp0, xnhpm, nhpcl, nhpdim USE cp_restart, ONLY: cp_writefile USE electrons_module, ONLY: ei USE io_files, ONLY: scradir USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x IMPLICIT NONE INTEGER, INTENT(IN) :: nfi COMPLEX(DP), INTENT(IN) :: c0(:,:,:,:), cm(:,:,:,:) REAL(DP), INTENT(IN) :: occ(:,:,:) TYPE (boxdimensions), INTENT(IN) :: ht_m, ht_0 TYPE (atoms_type), INTENT(IN) :: atoms_0, atoms_m REAL(DP), INTENT(IN) :: rho(:,:) TYPE (wave_descriptor) :: cdesc REAL(DP), INTENT(INOUT) :: vpot(:,:) REAL(DP), INTENT(IN) :: taui(:,:) REAL(DP), INTENT(IN) :: acc(:), cdmi(:) REAL(DP), INTENT(IN) :: trutime REAL(DP), ALLOCATABLE :: lambda(:,:,:) REAL(DP) :: ekincm INTEGER :: i, j, k, iss, ir IF( ndw < 1 ) RETURN ! ! this is used for benchmarking and debug ! if ndw < 1 Do not save wave functions and other system ! properties on the writefile subroutine ALLOCATE( lambda(nudx,nudx,nspin) ) lambda = 0.0d0 ekincm = 0.0d0 ! ! CALL cp_writefile( ndw, scradir, .TRUE., nfi, trutime, acc, kp%nkpt, kp%xk, kp%weight, & ht_0%a, ht_m%a, ht_0%hvel, ht_0%gvel, xnhh0, xnhhm, vnhh, taui, cdmi, & atoms_0%taus, atoms_0%vels, atoms_m%taus, atoms_m%vels, atoms_0%for, vnhp, & xnhp0, xnhpm, nhpcl, nhpdim, occ, occ, lambda, lambda, & xnhe0, xnhem, vnhe, ekincm, ei, rho, c04 = c0, cm4 = cm ) DEALLOCATE( lambda ) RETURN END SUBROUTINE writefile_fpmd !=----------------------------------------------------------------------------=! SUBROUTINE readfile_fpmd( nfi, trutime, & c0, cm, cdesc, occ, atoms_0, atoms_m, acc, taui, cdmi, & ht_m, ht_0, rho, vpot ) use electrons_base, only: nbsp, nspin, nudx USE cell_module, only: boxdimensions, cell_init, r_to_s, s_to_r USE brillouin, only: kpoints, kp use parameters, only: npkx, nsx USE mp_global, ONLY: intra_image_comm USE mp_wave, ONLY: mergewf USE wave_types, ONLY: wave_descriptor USE control_flags, ONLY: ndr, tbeg, gamma_only USE atoms_type_module, ONLY: atoms_type USE io_global, ONLY: ionode USE io_global, ONLY: stdout USE gvecw, ONLY: ecutwfc => ecutw USE gvecp, ONLY: ecutrho => ecutp USE ions_base, ONLY: nat, nsp, na USE control_flags, ONLY: twfcollect, force_pairing USE grid_dimensions, ONLY: nr1, nr2, nr3 USE electrons_nose, ONLY: xnhe0, xnhem, vnhe USE cell_nose, ONLY: xnhh0, xnhhm, vnhh USE ions_nose, ONLY: vnhp, xnhp0, xnhpm, nhpcl, nhpdim USE cp_restart, ONLY: cp_readfile USE io_files, ONLY: scradir IMPLICIT NONE INTEGER, INTENT(OUT) :: nfi COMPLEX(DP), INTENT(INOUT) :: c0(:,:,:,:), cm(:,:,:,:) REAL(DP), INTENT(INOUT) :: occ(:,:,:) TYPE (boxdimensions), INTENT(INOUT) :: ht_m, ht_0 TYPE (atoms_type), INTENT(INOUT) :: atoms_0, atoms_m REAL(DP), INTENT(INOUT) :: rho(:,:) TYPE (wave_descriptor) :: cdesc REAL(DP), INTENT(INOUT) :: vpot(:,:) REAL(DP), INTENT(OUT) :: taui(:,:) REAL(DP), INTENT(OUT) :: acc(:), cdmi(:) REAL(DP), INTENT(OUT) :: trutime REAL(DP), ALLOCATABLE :: lambda_ ( : , : , : ) REAL(DP) :: ekincm REAL(DP) :: hp0_ (3,3) REAL(DP) :: hm1_ (3,3) REAL(DP) :: gvel_ (3,3) REAL(DP) :: hvel_ (3,3) REAL(DP) :: b1(3), b2(3), b3(3) LOGICAL :: tens = .FALSE. ALLOCATE( lambda_( nudx , nudx, nspin ) ) lambda_ = 0.0d0 CALL cp_readfile( ndr, scradir, .TRUE., nfi, trutime, acc, kp%nkpt, kp%xk, kp%weight, & hp0_ , hm1_ , hvel_ , gvel_ , xnhh0, xnhhm, vnhh, taui, cdmi, & atoms_0%taus, atoms_0%vels, atoms_m%taus, atoms_m%vels, atoms_0%for, vnhp, & xnhp0, xnhpm, nhpcl, nhpdim, occ, occ, lambda_ , lambda_ , b1, b2, & b3, xnhe0, xnhem, vnhe, ekincm, c04 = c0, cm4 = cm ) DEALLOCATE( lambda_ ) IF( .NOT. tbeg ) THEN CALL cell_init( ht_0, hp0_ ) CALL cell_init( ht_m, hm1_ ) ht_0%hvel = hvel_ ! set cell velocity ht_0%gvel = gvel_ ! set cell velocity END IF RETURN END SUBROUTINE readfile_fpmd !=----------------------------------------------------------------------------=! !=----------------------------------------------------------------------------=! END MODULE restart_file !=----------------------------------------------------------------------------=!