mirror of https://gitlab.com/QEF/q-e.git
2211 lines
79 KiB
Fortran
2211 lines
79 KiB
Fortran
!
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! Copyright (C) 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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MODULE cp_restart
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!-----------------------------------------------------------------------------
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!
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! ... This module contains subroutines to write and read data required to
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! ... restart a calculation from the disk
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!
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USE iotk_module
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USE xml_io_base
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USE xml_io_base, ONLY : default_fmt_version => fmt_version
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : ionode, ionode_id, stdout
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USE io_files, ONLY : prefix, iunpun, xmlpun, qexml_version, qexml_version_init
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USE mp, ONLY : mp_bcast
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USE parser, ONLY : version_compare
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!
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IMPLICIT NONE
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!
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SAVE
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!
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PRIVATE :: read_cell
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!
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INTEGER, PRIVATE :: iunout
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!
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!
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! variables to describe qexml current version
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! and back compatibility
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!
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LOGICAL, PRIVATE :: qexml_version_before_1_4_0 = .FALSE.
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!
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE cp_writefile( ndw, outdir, ascii, nfi, simtime, acc, nk, xk, &
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wk, ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, &
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taui, cdmi, stau0, svel0, staum, svelm, force, &
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vnhp, xnhp0, xnhpm, nhpcl, nhpdim, occ0, occm, &
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lambda0,lambdam, xnhe0, xnhem, vnhe, ekincm, &
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et, rho, c02, cm2, ctot, iupdwn, nupdwn, &
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iupdwn_tot, nupdwn_tot, mat_z )
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!------------------------------------------------------------------------
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!
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USE control_flags, ONLY : gamma_only, force_pairing, trhow, tksw
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USE io_files, ONLY : psfile, pseudo_dir
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USE mp_global, ONLY : intra_image_comm, me_image, nproc_image
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USE printout_base, ONLY : title
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USE grid_dimensions, ONLY : nr1, nr2, nr3, nr1x, nr2x, nr3l
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USE smooth_grid_dimensions, ONLY : nr1s, nr2s, nr3s
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USE smallbox_grid_dimensions, ONLY : nr1b, nr2b, nr3b
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USE gvecp, ONLY : ngm, ngmt, ecutp, gcutp
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USE gvecs, ONLY : ngs, ngst, ecuts, gcuts, dual
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USE gvecw, ONLY : ngw, ngwt, ecutw, gcutw
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USE reciprocal_vectors, ONLY : ig_l2g, mill_l
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USE electrons_base, ONLY : nspin, nelt, nel, nudx
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USE cell_base, ONLY : ibrav, alat, celldm, &
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symm_type, s_to_r
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USE ions_base, ONLY : nsp, nat, na, atm, zv, &
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pmass, amass, iforce, ind_bck
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USE funct, ONLY : get_dft_name
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USE energies, ONLY : enthal, ekin, eht, esr, eself, &
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epseu, enl, exc, vave
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USE mp_global, ONLY : nproc, mpime
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USE mp, ONLY : mp_sum
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USE fft_base, ONLY : dfftp
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USE constants, ONLY : pi
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USE cp_interfaces, ONLY : n_atom_wfc
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USE global_version, ONLY : version_number
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USE cp_main_variables, ONLY : collect_lambda, descla, collect_zmat
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: ndw !
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CHARACTER(LEN=*), INTENT(IN) :: outdir ! directory used to store output and restart files
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LOGICAL, INTENT(IN) :: ascii !
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INTEGER, INTENT(IN) :: nfi ! index of the current step
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REAL(DP), INTENT(IN) :: simtime ! simulated time
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REAL(DP), INTENT(IN) :: acc(:) !
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INTEGER, INTENT(IN) :: nk ! number of kpoints
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REAL(DP), INTENT(IN) :: xk(:,:) ! k-points coordinates
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REAL(DP), INTENT(IN) :: wk(:) ! k-points weights
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REAL(DP), INTENT(IN) :: ht(3,3) !
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REAL(DP), INTENT(IN) :: htm(3,3) !
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REAL(DP), INTENT(IN) :: htvel(3,3) !
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REAL(DP), INTENT(IN) :: gvel(3,3) !
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REAL(DP), INTENT(IN) :: xnhh0(3,3) !
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REAL(DP), INTENT(IN) :: xnhhm(3,3) !
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REAL(DP), INTENT(IN) :: vnhh(3,3) !
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REAL(DP), INTENT(IN) :: taui(:,:) !
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REAL(DP), INTENT(IN) :: cdmi(:) !
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REAL(DP), INTENT(IN) :: stau0(:,:) !
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REAL(DP), INTENT(IN) :: svel0(:,:) !
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REAL(DP), INTENT(IN) :: staum(:,:) !
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REAL(DP), INTENT(IN) :: svelm(:,:) !
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REAL(DP), INTENT(IN) :: force(:,:) !
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REAL(DP), INTENT(IN) :: xnhp0(:) !
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REAL(DP), INTENT(IN) :: xnhpm(:) !
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REAL(DP), INTENT(IN) :: vnhp(:) !
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INTEGER, INTENT(IN) :: nhpcl !
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INTEGER, INTENT(IN) :: nhpdim !
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REAL(DP), INTENT(IN) :: occ0(:) ! occupations of electronic states
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REAL(DP), INTENT(IN) :: occm(:) !
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REAL(DP), INTENT(IN) :: lambda0(:,:,:) !
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REAL(DP), INTENT(IN) :: lambdam(:,:,:) !
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REAL(DP), INTENT(IN) :: xnhe0 !
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REAL(DP), INTENT(IN) :: xnhem !
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REAL(DP), INTENT(IN) :: vnhe !
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REAL(DP), INTENT(IN) :: ekincm !
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REAL(DP), INTENT(IN) :: et(:,:) ! eigenvalues
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REAL(DP), INTENT(IN) :: rho(:,:) !
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COMPLEX(DP), INTENT(IN) :: c02(:,:) !
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COMPLEX(DP), INTENT(IN) :: cm2(:,:) !
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COMPLEX(DP), INTENT(IN) :: ctot(:,:) !
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INTEGER, INTENT(IN) :: iupdwn(:) !
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INTEGER, INTENT(IN) :: nupdwn(:) !
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INTEGER, INTENT(IN) :: iupdwn_tot(:)!
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INTEGER, INTENT(IN) :: nupdwn_tot(:)!
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REAL(DP), OPTIONAL, INTENT(IN) :: mat_z(:,:,:) !
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!
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LOGICAL :: write_charge_density
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CHARACTER(LEN=20) :: dft_name
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CHARACTER(LEN=256) :: dirname, filename, rho_file_base
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CHARACTER(LEN=4) :: cspin
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INTEGER :: kunit, ib, ik_eff
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INTEGER :: k1, k2, k3
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INTEGER :: nk1, nk2, nk3
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INTEGER :: j, i, iss, ig, nspin_wfc, iss_wfc
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INTEGER :: is, ia, isa, ik, ierr
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INTEGER, ALLOCATABLE :: mill(:,:)
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INTEGER, ALLOCATABLE :: ftmp(:,:)
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INTEGER, ALLOCATABLE :: ityp(:)
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REAL(DP), ALLOCATABLE :: tau(:,:)
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REAL(DP), ALLOCATABLE :: dtmp(:)
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REAL(DP), ALLOCATABLE :: rhoaux(:)
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REAL(DP) :: omega, htm1(3,3), h(3,3)
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REAL(DP) :: a1(3), a2(3), a3(3)
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REAL(DP) :: b1(3), b2(3), b3(3)
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REAL(DP) :: nelec
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REAL(DP) :: scalef
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LOGICAL :: lsda
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REAL(DP) :: s0, s1, cclock
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INTEGER :: nbnd_tot
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INTEGER :: nbnd_emp
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INTEGER :: nbnd_
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REAL(DP), ALLOCATABLE :: mrepl(:,:)
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!
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write_charge_density = trhow
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!
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IF( nspin > 1 .AND. .NOT. force_pairing ) THEN
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!
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! check if the array storing wave functions is large enought
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!
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IF( SIZE( c02, 2 ) < ( iupdwn( 2 ) + nupdwn(1) - 1 ) ) &
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CALL errore('cp_writefile',' wrong wave functions dimension ', 1 )
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!
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END IF
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!
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IF( nupdwn_tot(1) < nupdwn(1) ) &
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CALL errore( " writefile ", " wrong number of states ", 1 )
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!
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nbnd_ = nupdwn(1)
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nbnd_tot = MAX( nupdwn(1), nupdwn_tot(1) )
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nbnd_emp = MAX( 0, nupdwn_tot(1) - nupdwn(1) )
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!
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IF ( ionode ) THEN
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!
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! ... look for an empty unit (only ionode needs it)
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!
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CALL iotk_free_unit( iunout, ierr )
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!
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END IF
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!
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CALL mp_bcast( ierr, ionode_id, intra_image_comm )
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!
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CALL errore( 'cp_writefile', &
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'no free units to write wavefunctions', ierr )
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!
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dirname = restart_dir( outdir, ndw )
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!
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! ... Create main restart directory
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!
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CALL create_directory( dirname )
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!
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! ... Create k-points subdirectories
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! ... note: in FPMD and CP k-points are not distributed to processors
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!
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DO i = 1, nk
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!
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CALL create_directory( kpoint_dir( dirname, i ) )
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!
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END DO
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!
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! ... Some ( CP/FPMD ) default values
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!
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IF ( nspin == 2 ) THEN
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!
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kunit = 2
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!
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ELSE
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!
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kunit = 1
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!
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END IF
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!
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k1 = 0
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k2 = 0
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k3 = 0
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nk1 = 0
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nk2 = 0
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nk3 = 0
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!
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! ... Compute Cell related variables
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!
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h = TRANSPOSE( ht )
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!
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CALL invmat( 3, ht, htm1, omega )
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!
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a1 = ht(1,:)
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a2 = ht(2,:)
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a3 = ht(3,:)
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!
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! ... Beware: omega may be negative if axis are left-handed!
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!
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scalef = 1.D0 / SQRT( ABS (omega) )
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!
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! ... Compute array ityp, and tau
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!
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ALLOCATE( ityp( nat ) )
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ALLOCATE( tau( 3, nat ) )
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!
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isa = 0
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!
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DO is = 1, nsp
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!
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DO ia = 1, na(is)
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!
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isa = isa + 1
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ityp(isa) = is
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!
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END DO
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!
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END DO
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!
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CALL s_to_r( stau0, tau, na, nsp, h )
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!
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! ... Collect G vectors
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!
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ALLOCATE( mill( 3, ngmt ) )
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!
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mill = 0
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!
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mill(:,ig_l2g(1:ngm)) = mill_l(:,1:ngm)
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!
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CALL mp_sum( mill, intra_image_comm )
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!
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lsda = ( nspin == 2 )
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!
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ALLOCATE( ftmp( nbnd_tot , nspin ) )
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!
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ftmp = 0.0d0
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!
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DO iss = 1, nspin
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!
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ftmp( 1:nupdwn(iss), iss ) = occ0( iupdwn(iss) : iupdwn(iss) + nupdwn(iss) - 1 )
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!
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END DO
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!
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IF ( ionode ) THEN
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!
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! ... Open XML descriptor
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!
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WRITE( stdout, '(/,3X,"writing restart file: ",A)' ) TRIM( dirname )
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!
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CALL iotk_open_write( iunpun, FILE = TRIM( dirname ) // '/' // &
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& TRIM( xmlpun ), BINARY = .FALSE., IERR = ierr )
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!
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END IF
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!
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CALL mp_bcast( ierr, ionode_id, intra_image_comm )
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!
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CALL errore( 'cp_writefile ', 'cannot open restart file for writing', ierr )
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!
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s0 = cclock()
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!
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IF ( ionode ) THEN
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!-------------------------------------------------------------------------------
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! ... HEADER
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!-------------------------------------------------------------------------------
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!
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CALL write_header( "CP", TRIM(version_number) )
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!
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!-------------------------------------------------------------------------------
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! ... this flag is used to check if the file can be used for post-processing
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!-------------------------------------------------------------------------------
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!
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CALL write_control( PP_CHECK_FLAG=.TRUE. )
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!
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!-------------------------------------------------------------------------------
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! ... STATUS
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!-------------------------------------------------------------------------------
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!
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CALL iotk_write_begin( iunpun, "STATUS" )
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!
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CALL iotk_write_attr( attr, "ITERATION", nfi, FIRST = .TRUE. )
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CALL iotk_write_empty(iunpun, "STEP", attr )
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!
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CALL iotk_write_attr( attr, "UNITS", "pico-seconds", FIRST = .TRUE. )
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CALL iotk_write_dat( iunpun, "TIME", simtime, ATTR = attr )
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!
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CALL iotk_write_dat( iunpun, "TITLE", TRIM( title ) )
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!
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CALL iotk_write_attr( attr, "UNITS", "Hartree", FIRST = .TRUE. )
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CALL iotk_write_dat( iunpun, "KINETIC_ENERGY", ekin, ATTR = attr )
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CALL iotk_write_dat( iunpun, "HARTREE_ENERGY", eht, ATTR = attr )
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CALL iotk_write_dat( iunpun, "EWALD_TERM", esr, ATTR = attr )
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CALL iotk_write_dat( iunpun, "GAUSS_SELFINT", eself, ATTR = attr )
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CALL iotk_write_dat( iunpun, "LPSP_ENERGY", epseu, ATTR = attr )
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CALL iotk_write_dat( iunpun, "NLPSP_ENERGY", enl, ATTR = attr )
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CALL iotk_write_dat( iunpun, "EXC_ENERGY", exc, ATTR = attr )
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CALL iotk_write_dat( iunpun, "AVERAGE_POT", vave, ATTR = attr )
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CALL iotk_write_dat( iunpun, "ENTHALPY", enthal, ATTR = attr )
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!
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CALL iotk_write_end( iunpun, "STATUS" )
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!
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!-------------------------------------------------------------------------------
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! ... CELL
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!-------------------------------------------------------------------------------
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!
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a1 = a1 / alat
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a2 = a2 / alat
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a3 = a3 / alat
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!
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CALL recips( a1, a2, a3, b1, b2, b3 )
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!
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CALL write_cell( ibrav, symm_type, &
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celldm, alat, a1, a2, a3, b1, b2, b3 )
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!
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!-------------------------------------------------------------------------------
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! ... IONS
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!-------------------------------------------------------------------------------
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!
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CALL write_ions( nsp, nat, atm, ityp(ind_bck(:)), &
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psfile, pseudo_dir, amass, tau(:,ind_bck(:)), &
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iforce(:,ind_bck(:)), dirname, 1.D0 )
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!
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!-------------------------------------------------------------------------------
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! ... PLANE_WAVES
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!-------------------------------------------------------------------------------
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!
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CALL write_planewaves( ecutw, dual, ngwt, gamma_only, nr1, nr2, &
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nr3, ngmt, nr1s, nr2s, nr3s, ngst, nr1b, &
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nr2b, nr3b, mill, .FALSE. )
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!
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!-------------------------------------------------------------------------------
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! ... SPIN
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!-------------------------------------------------------------------------------
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!
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CALL write_spin( lsda, .FALSE., 1, .FALSE., .TRUE. )
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!
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!-------------------------------------------------------------------------------
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! ... EXCHANGE_CORRELATION
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!-------------------------------------------------------------------------------
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!
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dft_name = get_dft_name()
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CALL write_xc( DFT = dft_name, NSP = nsp, LDA_PLUS_U = .FALSE. )
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!
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!-------------------------------------------------------------------------------
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! ... OCCUPATIONS
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!-------------------------------------------------------------------------------
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!
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CALL write_occ( LGAUSS = .FALSE., LTETRA = .FALSE., &
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TFIXED_OCC = .TRUE., LSDA = lsda, NSTATES_UP = nupdwn_tot(1), &
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NSTATES_DOWN = nupdwn_tot(2), F_INP = DBLE( ftmp ) )
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!
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!-------------------------------------------------------------------------------
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! ... BRILLOUIN_ZONE
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!-------------------------------------------------------------------------------
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!
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CALL write_bz( nk, xk, wk, k1, k2, k3, nk1, nk2, nk3, 0.0_DP )
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!
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!-------------------------------------------------------------------------------
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! ... PARALLELISM
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!-------------------------------------------------------------------------------
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!
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CALL iotk_write_begin( iunpun, "PARALLELISM" )
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!
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CALL iotk_write_dat( iunpun, &
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"GRANULARITY_OF_K-POINTS_DISTRIBUTION", kunit )
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!
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CALL iotk_write_end( iunpun, "PARALLELISM" )
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!
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END IF
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!
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!-------------------------------------------------------------------------------
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! ... CHARGE-DENSITY
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!-------------------------------------------------------------------------------
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!
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IF (write_charge_density) then
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!
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rho_file_base = 'charge-density'
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!
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IF ( ionode )&
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CALL iotk_link( iunpun, "CHARGE-DENSITY", rho_file_base, &
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CREATE = .FALSE., BINARY = .TRUE. )
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!
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rho_file_base = TRIM( dirname ) // '/' // TRIM( rho_file_base )
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!
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IF ( nspin == 1 ) THEN
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!
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CALL write_rho_xml( rho_file_base, rho(:,1), &
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nr1, nr2, nr3, nr1x, nr2x, dfftp%ipp, dfftp%npp )
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!
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ELSE IF ( nspin == 2 ) THEN
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!
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ALLOCATE( rhoaux( SIZE( rho, 1 ) ) )
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!
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rhoaux = rho(:,1) + rho(:,2)
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!
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CALL write_rho_xml( rho_file_base, rhoaux, &
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nr1, nr2, nr3, nr1x, nr2x, dfftp%ipp, dfftp%npp )
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!
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rho_file_base = 'spin-polarization'
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!
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IF ( ionode ) &
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CALL iotk_link( iunpun, "SPIN-POLARIZATION", rho_file_base, &
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CREATE = .FALSE., BINARY = .TRUE. )
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!
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rho_file_base = TRIM( dirname ) // '/' // TRIM( rho_file_base )
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!
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rhoaux = rho(:,1) - rho(:,2)
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!
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CALL write_rho_xml( rho_file_base, rhoaux, &
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nr1, nr2, nr3, nr1x, nr2x, dfftp%ipp, dfftp%npp )
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!
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DEALLOCATE( rhoaux )
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!
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END IF
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!
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END IF ! write_charge_density
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!
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!-------------------------------------------------------------------------------
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! ... TIMESTEPS
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!-------------------------------------------------------------------------------
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!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_write_attr( attr, "nt", 2, FIRST = .TRUE. )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "TIMESTEPS", attr )
|
|
!
|
|
! ... STEP0
|
|
!
|
|
CALL iotk_write_begin( iunpun, "STEP0" )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "ACCUMULATORS", acc )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "IONS_POSITIONS" )
|
|
CALL iotk_write_dat( iunpun, "stau", stau0(1:3,1:nat), COLUMNS=3 )
|
|
CALL iotk_write_dat( iunpun, "svel", svel0(1:3,1:nat), COLUMNS=3 )
|
|
CALL iotk_write_dat( iunpun, "taui", taui(1:3,1:nat), COLUMNS=3 )
|
|
CALL iotk_write_dat( iunpun, "cdmi", cdmi(1:3), COLUMNS=3 )
|
|
CALL iotk_write_dat( iunpun, "force", force(1:3,1:nat), COLUMNS=3 )
|
|
CALL iotk_write_end( iunpun, "IONS_POSITIONS" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "IONS_NOSE" )
|
|
CALL iotk_write_dat( iunpun, "nhpcl", nhpcl )
|
|
CALL iotk_write_dat( iunpun, "nhpdim", nhpdim )
|
|
CALL iotk_write_dat( iunpun, "xnhp", xnhp0(1:nhpcl*nhpdim) )
|
|
CALL iotk_write_dat( iunpun, "vnhp", vnhp(1:nhpcl*nhpdim) )
|
|
CALL iotk_write_end( iunpun, "IONS_NOSE" )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "ekincm", ekincm )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "ELECTRONS_NOSE" )
|
|
CALL iotk_write_dat( iunpun, "xnhe", xnhe0 )
|
|
CALL iotk_write_dat( iunpun, "vnhe", vnhe )
|
|
CALL iotk_write_end( iunpun, "ELECTRONS_NOSE" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "CELL_PARAMETERS" )
|
|
CALL iotk_write_dat( iunpun, "ht", ht )
|
|
CALL iotk_write_dat( iunpun, "htvel", htvel )
|
|
CALL iotk_write_dat( iunpun, "gvel", gvel )
|
|
CALL iotk_write_end( iunpun, "CELL_PARAMETERS" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "CELL_NOSE" )
|
|
CALL iotk_write_dat( iunpun, "xnhh", xnhh0 )
|
|
CALL iotk_write_dat( iunpun, "vnhh", vnhh )
|
|
CALL iotk_write_end( iunpun, "CELL_NOSE" )
|
|
!
|
|
CALL iotk_write_end( iunpun, "STEP0" )
|
|
!
|
|
! ... STEPM
|
|
!
|
|
CALL iotk_write_begin( iunpun, "STEPM" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "IONS_POSITIONS" )
|
|
CALL iotk_write_dat( iunpun, "stau", staum(1:3,1:nat), COLUMNS=3 )
|
|
CALL iotk_write_dat( iunpun, "svel", svelm(1:3,1:nat), COLUMNS=3 )
|
|
CALL iotk_write_end( iunpun, "IONS_POSITIONS" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "IONS_NOSE" )
|
|
CALL iotk_write_dat( iunpun, "nhpcl", nhpcl )
|
|
CALL iotk_write_dat( iunpun, "nhpdim", nhpdim )
|
|
CALL iotk_write_dat( iunpun, "xnhp", xnhpm(1:nhpcl*nhpdim) )
|
|
CALL iotk_write_end( iunpun, "IONS_NOSE" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "ELECTRONS_NOSE" )
|
|
CALL iotk_write_dat( iunpun, "xnhe", xnhem )
|
|
CALL iotk_write_end( iunpun, "ELECTRONS_NOSE" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "CELL_PARAMETERS" )
|
|
CALL iotk_write_dat( iunpun, "ht", htm )
|
|
CALL iotk_write_end( iunpun, "CELL_PARAMETERS" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "CELL_NOSE" )
|
|
CALL iotk_write_dat( iunpun, "xnhh", xnhhm )
|
|
CALL iotk_write_end( iunpun, "CELL_NOSE" )
|
|
!
|
|
CALL iotk_write_end( iunpun, "STEPM" )
|
|
!
|
|
CALL iotk_write_end( iunpun, "TIMESTEPS" )
|
|
!
|
|
END IF
|
|
|
|
!-------------------------------------------------------------------------------
|
|
! ... BAND_STRUCTURE_INFO
|
|
!-------------------------------------------------------------------------------
|
|
|
|
IF ( ionode ) THEN
|
|
|
|
!
|
|
CALL iotk_write_begin( iunpun, "BAND_STRUCTURE_INFO" )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "NUMBER_OF_ATOMIC_WFC", n_atom_wfc() )
|
|
!
|
|
nelec = nelt
|
|
!
|
|
IF ( nspin == 2 ) THEN
|
|
!
|
|
CALL iotk_write_attr( attr, "UP", nel(1), FIRST = .TRUE. )
|
|
CALL iotk_write_attr( attr, "DW", nel(2) )
|
|
CALL iotk_write_dat( iunpun, &
|
|
"NUMBER_OF_ELECTRONS", nelec, ATTR = attr )
|
|
!
|
|
CALL iotk_write_attr( attr, "UP", nupdwn_tot(1), FIRST = .TRUE. )
|
|
CALL iotk_write_attr( attr, "DW", nupdwn_tot(2) )
|
|
CALL iotk_write_dat( iunpun, &
|
|
"NUMBER_OF_BANDS", nbnd_tot , ATTR = attr )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL iotk_write_dat( iunpun, "NUMBER_OF_ELECTRONS", nelec )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "NUMBER_OF_BANDS", nbnd_tot )
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_write_dat( iunpun, "NUMBER_OF_EMPTY_STATES", nbnd_emp )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "NUMBER_OF_SPIN_COMPONENTS", nspin )
|
|
!
|
|
CALL iotk_write_end( iunpun, "BAND_STRUCTURE_INFO" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "EIGENVALUES" )
|
|
!
|
|
!
|
|
END IF
|
|
!
|
|
!-------------------------------------------------------------------------------
|
|
! ... EIGENVALUES
|
|
!-------------------------------------------------------------------------------
|
|
!
|
|
k_points_loop1: DO ik = 1, nk
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_write_begin( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
!
|
|
CALL iotk_write_attr( attr, "UNITS", "2 pi / a", FIRST = .TRUE. )
|
|
CALL iotk_write_dat( iunpun, &
|
|
"K-POINT_COORDS", xk(:,ik), ATTR = attr )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "WEIGHT", wk(ik) )
|
|
!
|
|
ALLOCATE( dtmp ( nbnd_tot ) )
|
|
!
|
|
DO iss = 1, nspin
|
|
!
|
|
cspin = iotk_index( iss )
|
|
!
|
|
dtmp = 0.0d0
|
|
!
|
|
IF( tksw ) THEN
|
|
!
|
|
! writes data required by postproc and PW
|
|
!
|
|
IF( nspin == 2 ) THEN
|
|
IF( iss == 1 ) filename = wfc_filename( ".", 'eigenval1', ik, EXTENSION='xml' )
|
|
IF( iss == 2 ) filename = wfc_filename( ".", 'eigenval2', ik, EXTENSION='xml' )
|
|
!
|
|
IF( iss == 1 ) CALL iotk_link( iunpun, "DATAFILE.1", &
|
|
filename, CREATE = .FALSE., BINARY = .FALSE. )
|
|
IF( iss == 2 ) CALL iotk_link( iunpun, "DATAFILE.2", &
|
|
filename, CREATE = .FALSE., BINARY = .FALSE. )
|
|
|
|
IF( iss == 1 ) filename = wfc_filename( dirname, 'eigenval1', ik, EXTENSION='xml' )
|
|
IF( iss == 2 ) filename = wfc_filename( dirname, 'eigenval2', ik, EXTENSION='xml' )
|
|
ELSE
|
|
filename = wfc_filename( ".", 'eigenval', ik, EXTENSION='xml' )
|
|
CALL iotk_link( iunpun, "DATAFILE", filename, CREATE = .FALSE., BINARY = .FALSE. )
|
|
filename = wfc_filename( dirname, 'eigenval', ik, EXTENSION='xml' )
|
|
END IF
|
|
|
|
dtmp ( 1:nupdwn( iss ) ) = occ0( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) / wk(ik)
|
|
!
|
|
CALL write_eig( iunout, filename, nbnd_tot, et( 1:nbnd_tot, iss) , "Hartree", &
|
|
OCC = dtmp(:), IK=ik, ISPIN=iss )
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_write_dat( iunpun, "OCC0" // TRIM( cspin ), &
|
|
occ0( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "OCCM" // TRIM( cspin ), &
|
|
occm( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) )
|
|
!
|
|
END DO
|
|
!
|
|
DEALLOCATE( dtmp )
|
|
!
|
|
CALL iotk_write_end( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
|
|
END IF
|
|
!
|
|
END DO k_points_loop1
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_write_end( iunpun, "EIGENVALUES" )
|
|
!
|
|
CALL iotk_write_begin( iunpun, "EIGENVECTORS" )
|
|
!
|
|
CALL iotk_write_dat ( iunpun, "MAX_NUMBER_OF_GK-VECTORS", ngwt )
|
|
!
|
|
END IF
|
|
!
|
|
!-------------------------------------------------------------------------------
|
|
! ... EIGENVECTORS
|
|
!-------------------------------------------------------------------------------
|
|
!
|
|
k_points_loop2: DO ik = 1, nk
|
|
|
|
IF( ionode ) THEN
|
|
|
|
CALL iotk_write_begin( iunpun, "K-POINT" // TRIM( iotk_index( ik ) ) )
|
|
!
|
|
! ... G+K vectors
|
|
!
|
|
CALL iotk_write_dat( iunpun, "NUMBER_OF_GK-VECTORS", ngwt )
|
|
!
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'gkvectors', ik ) )
|
|
!
|
|
CALL iotk_link( iunpun, "GK-VECTORS", filename, CREATE = .FALSE., BINARY = .TRUE. )
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'gkvectors', ik ) )
|
|
!
|
|
END IF
|
|
!
|
|
CALL write_gk( iunout, ik, mill, filename )
|
|
!
|
|
DO iss = 1, nspin
|
|
!
|
|
ik_eff = ik + ( iss - 1 ) * nk
|
|
!
|
|
iss_wfc = iss
|
|
if( force_pairing ) iss_wfc = 1 ! only the WF for the first spin is allocated
|
|
!
|
|
IF( tksw ) THEN
|
|
!
|
|
! Save additional WF,
|
|
! orthogonal KS states to be used for post processing and PW
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'evc', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'evc', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
IF( nspin == 2 ) THEN
|
|
CALL iotk_link( iunpun, "WFC" // TRIM( iotk_index (iss) ), &
|
|
filename, CREATE = .FALSE., BINARY = .TRUE. )
|
|
ELSE
|
|
CALL iotk_link( iunpun, "WFC", filename, CREATE = .FALSE., BINARY = .TRUE. )
|
|
END IF
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evc', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evc', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
ib = iupdwn_tot( iss_wfc )
|
|
!
|
|
CALL write_wfc( iunout, ik_eff, nk*nspin, kunit, iss, nspin, &
|
|
ctot( :, ib : ib + nbnd_tot - 1 ), ngwt, gamma_only,&
|
|
nbnd_tot, ig_l2g, ngw, filename, scalef )
|
|
!
|
|
END IF
|
|
!
|
|
! Save wave function at time t
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'evc0', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'evc0', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_link( iunpun, "WFC0" // TRIM( iotk_index (iss) ), &
|
|
filename, CREATE = .FALSE., BINARY = .TRUE. )
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evc0', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evc0', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
ib = iupdwn(iss_wfc)
|
|
!
|
|
CALL write_wfc( iunout, ik_eff, nk*nspin, kunit, iss, nspin, &
|
|
c02( :, ib : ib + nbnd_ - 1 ), ngwt, gamma_only, &
|
|
nbnd_, ig_l2g, ngw, filename, scalef )
|
|
!
|
|
! Save wave function at time t - dt
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'evcm', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'evcm', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_link( iunpun, "WFCM" // TRIM( iotk_index (iss) ), &
|
|
filename, CREATE = .FALSE., BINARY = .TRUE. )
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evcm', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evcm', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
ib = iupdwn(iss_wfc)
|
|
!
|
|
CALL write_wfc( iunout, ik_eff, nk*nspin, kunit, iss, nspin, &
|
|
cm2( :, ib : ib + nbnd_ - 1 ), ngwt, gamma_only, &
|
|
nbnd_, ig_l2g, ngw, filename, scalef )
|
|
!
|
|
cspin = iotk_index( iss )
|
|
!
|
|
! ... write matrix lambda to file
|
|
!
|
|
ALLOCATE( mrepl( nudx, nudx ) )
|
|
!
|
|
CALL collect_lambda( mrepl, lambda0(:,:,iss), descla(:,iss) )
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'lambda0', ik, iss ) )
|
|
!
|
|
CALL iotk_link( iunpun, "LAMBDA0" // TRIM( cspin ), &
|
|
filename, CREATE = .TRUE., BINARY = .TRUE. )
|
|
!
|
|
CALL iotk_write_dat( iunpun, &
|
|
"LAMBDA0" // TRIM( cspin ), mrepl )
|
|
!
|
|
END IF
|
|
!
|
|
CALL collect_lambda( mrepl, lambdam(:,:,iss), descla(:,iss) )
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'lambdam', ik, iss ) )
|
|
!
|
|
CALL iotk_link( iunpun, "LAMBDAM" // TRIM( cspin ), &
|
|
filename, CREATE = .TRUE., BINARY = .TRUE. )
|
|
!
|
|
CALL iotk_write_dat( iunpun, &
|
|
"LAMBDAM" // TRIM( cspin ), mrepl )
|
|
!
|
|
END IF
|
|
!
|
|
IF( PRESENT( mat_z ) ) THEN
|
|
!
|
|
CALL collect_zmat( mrepl, mat_z(:,:,iss), descla(:,iss) )
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( ".", 'mat_z', ik, iss ) )
|
|
!
|
|
CALL iotk_link( iunpun, "MAT_Z" // TRIM( cspin ), &
|
|
filename, CREATE = .TRUE., BINARY = .TRUE. )
|
|
!
|
|
CALL iotk_write_dat( iunpun, "MAT_Z" // TRIM( cspin ), mrepl )
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
DEALLOCATE( mrepl )
|
|
!
|
|
END DO
|
|
!
|
|
IF ( ionode ) &
|
|
CALL iotk_write_end( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
!
|
|
END DO k_points_loop2
|
|
!
|
|
IF ( ionode ) CALL iotk_write_end( iunpun, "EIGENVECTORS" )
|
|
!
|
|
IF ( ionode ) CALL iotk_close_write( iunpun )
|
|
!
|
|
!-------------------------------------------------------------------------------
|
|
! ... END RESTART SECTIONS
|
|
!-------------------------------------------------------------------------------
|
|
!
|
|
DEALLOCATE( ftmp )
|
|
DEALLOCATE( tau )
|
|
DEALLOCATE( ityp )
|
|
DEALLOCATE( mill )
|
|
!
|
|
CALL save_history( dirname, nfi )
|
|
!
|
|
s1 = cclock()
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
WRITE( stdout, &
|
|
'(3X,"restart file written in ",F8.3," sec.",/)' ) ( s1 - s0 )
|
|
!
|
|
END IF
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE cp_writefile
|
|
!
|
|
!------------------------------------------------------------------------
|
|
SUBROUTINE cp_readfile( ndr, outdir, ascii, nfi, simtime, acc, nk, xk, &
|
|
wk, ht, htm, htvel, gvel, xnhh0, xnhhm, vnhh, &
|
|
taui, cdmi, stau0, svel0, staum, svelm, force, &
|
|
vnhp, xnhp0, xnhpm, nhpcl,nhpdim,occ0, occm, &
|
|
lambda0, lambdam, b1, b2, b3, xnhe0, xnhem, vnhe, &
|
|
ekincm, c02, cm2, mat_z )
|
|
!------------------------------------------------------------------------
|
|
!
|
|
USE control_flags, ONLY : gamma_only, force_pairing, iprsta
|
|
USE io_files, ONLY : iunpun, xmlpun
|
|
USE printout_base, ONLY : title
|
|
USE grid_dimensions, ONLY : nr1, nr2, nr3
|
|
USE smooth_grid_dimensions, ONLY : nr1s, nr2s, nr3s
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USE smallbox_grid_dimensions, ONLY : nr1b, nr2b, nr3b
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USE gvecp, ONLY : ngm, ngmt, ecutp
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USE gvecs, ONLY : ngs, ngst
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USE gvecw, ONLY : ngw, ngwt, ecutw
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USE electrons_base, ONLY : nspin, nbnd, nelt, nel, &
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nupdwn, iupdwn, nudx
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USE cell_base, ONLY : ibrav, alat, celldm, symm_type, &
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s_to_r, r_to_s
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USE ions_base, ONLY : nsp, nat, na, atm, zv, pmass, &
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sort_tau, ityp, ions_cofmass
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USE reciprocal_vectors, ONLY : ig_l2g, mill_l
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USE cp_main_variables, ONLY : nprint_nfi, distribute_lambda, descla, distribute_zmat
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USE mp, ONLY : mp_sum
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USE mp_global, ONLY : intra_image_comm
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USE parameters, ONLY : ntypx
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USE constants, ONLY : eps8, angstrom_au, pi
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: ndr ! I/O unit number
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CHARACTER(LEN=*), INTENT(IN) :: outdir !
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LOGICAL, INTENT(IN) :: ascii !
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INTEGER, INTENT(INOUT) :: nfi ! index of the current step
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REAL(DP), INTENT(INOUT) :: simtime ! simulated time
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REAL(DP), INTENT(INOUT) :: acc(:) !
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INTEGER, INTENT(IN) :: nk ! number of kpoints
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REAL(DP), INTENT(INOUT) :: xk(:,:) ! k-points coordinates
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REAL(DP), INTENT(INOUT) :: wk(:) ! k-points weights
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REAL(DP), INTENT(INOUT) :: ht(3,3) !
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REAL(DP), INTENT(INOUT) :: htm(3,3) !
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REAL(DP), INTENT(INOUT) :: htvel(3,3) !
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REAL(DP), INTENT(INOUT) :: gvel(3,3) !
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REAL(DP), INTENT(INOUT) :: xnhh0(3,3) !
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REAL(DP), INTENT(INOUT) :: xnhhm(3,3) !
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REAL(DP), INTENT(INOUT) :: vnhh(3,3) !
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REAL(DP), INTENT(INOUT) :: taui(:,:) !
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REAL(DP), INTENT(INOUT) :: cdmi(:) !
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REAL(DP), INTENT(INOUT) :: stau0(:,:) !
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REAL(DP), INTENT(INOUT) :: svel0(:,:) !
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REAL(DP), INTENT(INOUT) :: staum(:,:) !
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REAL(DP), INTENT(INOUT) :: svelm(:,:) !
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REAL(DP), INTENT(INOUT) :: force(:,:) !
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REAL(DP), INTENT(INOUT) :: xnhp0(:) !
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REAL(DP), INTENT(INOUT) :: xnhpm(:) !
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REAL(DP), INTENT(INOUT) :: vnhp(:) !
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INTEGER, INTENT(INOUT) :: nhpcl !
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INTEGER, INTENT(INOUT) :: nhpdim !
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REAL(DP), INTENT(INOUT) :: occ0(:) ! occupations
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REAL(DP), INTENT(INOUT) :: occm(:) !
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REAL(DP), INTENT(INOUT) :: lambda0(:,:,:) !
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REAL(DP), INTENT(INOUT) :: lambdam(:,:,:) !
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REAL(DP), INTENT(INOUT) :: b1(3) !
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REAL(DP), INTENT(INOUT) :: b2(3) !
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REAL(DP), INTENT(INOUT) :: b3(3) !
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REAL(DP), INTENT(INOUT) :: xnhe0 !
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REAL(DP), INTENT(INOUT) :: xnhem !
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REAL(DP), INTENT(INOUT) :: vnhe !
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REAL(DP), INTENT(INOUT) :: ekincm !
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COMPLEX(DP), INTENT(INOUT) :: c02(:,:) !
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COMPLEX(DP), INTENT(INOUT) :: cm2(:,:) !
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REAL(DP), OPTIONAL, INTENT(INOUT) :: mat_z(:,:,:) !
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!
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CHARACTER(LEN=256) :: dirname, kdirname, filename
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CHARACTER(LEN=5) :: kindex
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CHARACTER(LEN=4) :: cspin
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INTEGER :: strlen
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INTEGER :: kunit
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INTEGER :: k1, k2, k3
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INTEGER :: nk1, nk2, nk3
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INTEGER :: i, j, iss, ig, nspin_wfc, ierr, ik
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REAL(DP) :: omega, htm1(3,3), hinv(3,3), scalef
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LOGICAL :: found
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INTEGER, ALLOCATABLE :: mill(:,:)
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!
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! ... variables read for testing pourposes
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!
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INTEGER :: ibrav_
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CHARACTER(LEN=9) :: symm_type_
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CHARACTER(LEN=3) :: atm_(ntypx)
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INTEGER :: nat_, nsp_, na_
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INTEGER :: nk_, ik_, nt_
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LOGICAL :: gamma_only_ , lsda_
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REAL(DP) :: alat_, a1_(3), a2_(3), a3_(3)
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REAL(DP) :: pmass_, zv_
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REAL(DP) :: celldm_(6)
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INTEGER :: iss_, nspin_, ngwt_, nbnd_ , n_emp_ , nbnd_tot
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INTEGER :: nstates_up_ , nstates_dw_ , ntmp, nel_(2)
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REAL(DP) :: nelec_
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REAL(DP) :: scalef_
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REAL(DP) :: wk_
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INTEGER :: nhpcl_, nhpdim_
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INTEGER :: ib, nb
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INTEGER :: ik_eff
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REAL(DP) :: amass_(ntypx)
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INTEGER, ALLOCATABLE :: ityp_(:)
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INTEGER, ALLOCATABLE :: isrt_(:)
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REAL(DP), ALLOCATABLE :: tau_(:,:)
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REAL(DP), ALLOCATABLE :: occ_(:)
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INTEGER, ALLOCATABLE :: if_pos_(:,:)
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CHARACTER(LEN=256) :: psfile_(ntypx)
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CHARACTER(LEN=80) :: pos_unit
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REAL(DP) :: s1, s0, cclock
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REAL(DP), ALLOCATABLE :: mrepl(:,:)
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!
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! ... look for an empty unit
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!
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CALL iotk_free_unit( iunout, ierr )
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!
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CALL errore( 'cp_readfile', &
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'no free units to read wavefunctions', ierr )
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!
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kunit = 1
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found = .FALSE.
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!
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dirname = restart_dir( outdir, ndr )
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!
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! ... Open XML descriptor
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!
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IF ( ionode ) THEN
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!
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filename = TRIM( dirname ) // '/' // TRIM( xmlpun )
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!
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WRITE( stdout, '(/,3X,"reading restart file: ",A)' ) TRIM( dirname )
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!
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CALL iotk_open_read( iunpun, FILE = TRIM( filename ), IERR = ierr )
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!
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END IF
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!
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CALL mp_bcast( ierr, ionode_id, intra_image_comm )
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!
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CALL errore( 'cp_readfile', &
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'cannot open restart file for reading', ierr )
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!
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s0 = cclock()
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!
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IF ( ionode ) THEN
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!
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qexml_version = " "
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!
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CALL iotk_scan_begin( iunpun, "HEADER", FOUND=found )
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!
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IF ( found ) THEN
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!
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CALL iotk_scan_empty( iunpun, "FORMAT", ATTR=attr )
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CALL iotk_scan_attr( attr, "VERSION", qexml_version )
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CALL iotk_scan_end( iunpun, "HEADER" )
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!
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ELSE
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!
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qexml_version = TRIM( default_fmt_version )
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!
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ENDIF
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!
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qexml_version_init = .TRUE.
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!
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! init logical variables for versioning
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!
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qexml_version_before_1_4_0 = .FALSE.
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!
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IF ( TRIM( version_compare( qexml_version, "1.4.0" )) == "older" ) &
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qexml_version_before_1_4_0 = .TRUE.
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!
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ENDIF
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!
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CALL mp_bcast( qexml_version, ionode_id, intra_image_comm )
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CALL mp_bcast( qexml_version_init, ionode_id, intra_image_comm )
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CALL mp_bcast( qexml_version_before_1_4_0 , ionode_id, intra_image_comm )
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!
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!
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IF ( ionode ) THEN
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!
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CALL iotk_scan_begin( iunpun, "STATUS", FOUND = found )
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!
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IF ( found ) THEN
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!
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CALL iotk_scan_empty( iunpun, "STEP", attr )
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CALL iotk_scan_attr( attr, "ITERATION", nfi )
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CALL iotk_scan_dat( iunpun, "TIME", simtime )
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CALL iotk_scan_dat( iunpun, "TITLE", title )
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CALL iotk_scan_end( iunpun, "STATUS" )
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!
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END IF
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!
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END IF
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!
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! ... Read cell and positions
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!
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ALLOCATE( tau_( 3, nat ) )
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ALLOCATE( if_pos_( 3, nat ) )
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ALLOCATE( ityp_( nat ) )
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!
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IF ( ionode ) THEN
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!
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CALL read_cell( ibrav_, symm_type_, celldm_, &
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alat_, a1_, a2_, a3_, b1, b2, b3 )
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!
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CALL recips( a1_, a2_, a3_, b1, b2, b3 )
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!
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END IF
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!
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IF ( ionode ) THEN
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!
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CALL read_ions( nsp_, nat_, atm_, ityp_, &
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psfile_, amass_, tau_, if_pos_, pos_unit, ierr )
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!
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IF ( ierr == 0 ) THEN
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!
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IF( nsp_ /= nsp .OR. nat_ /= nat ) ierr = 2
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!
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DO i = 1, nat
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!
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IF ( ityp_(i) /= ityp(i) ) ierr = 3
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!
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END DO
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!
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END IF
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!
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END IF
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!
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CALL mp_bcast( ierr, ionode_id, intra_image_comm )
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!
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CALL errore( 'cp_readfile', &
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'cannot read positions from restart file', ierr )
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!
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! Read SPIN infos
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!
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lsda_ = ( nspin == 2 )
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!
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IF( ionode ) THEN
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CALL iotk_scan_begin( iunpun, "SPIN", FOUND = found )
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IF( found ) THEN
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CALL iotk_scan_dat( iunpun, "LSDA", lsda_ )
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CALL iotk_scan_end( iunpun, "SPIN" )
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END IF
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END IF
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!
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CALL mp_bcast( lsda_ , ionode_id, intra_image_comm )
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!
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IF( lsda_ .AND. nspin == 1 ) &
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CALL errore( 'cp_readfile', 'LSDA restart file with a spinless run', ierr )
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!
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! Read Occupations infos
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!
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nstates_up_ = nupdwn( 1 )
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nstates_dw_ = nupdwn( 2 )
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IF( ionode ) THEN
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!
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CALL iotk_scan_begin( iunpun, "OCCUPATIONS", FOUND = found )
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IF( found ) THEN
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!
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CALL iotk_scan_empty( iunpun, "INFO", attr, FOUND = found )
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!
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IF( lsda_ .AND. found ) THEN
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!
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IF ( qexml_version_before_1_4_0 ) THEN
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!
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CALL iotk_scan_attr( attr, "nelup", nstates_up_ )
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CALL iotk_scan_attr( attr, "neldw", nstates_dw_ )
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!
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ELSE
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!
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! current version
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!
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CALL iotk_scan_attr( attr, "nstates_up", nstates_up_ )
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CALL iotk_scan_attr( attr, "nstates_down", nstates_dw_ )
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!
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ENDIF
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!
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ENDIF
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!
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CALL iotk_scan_end( iunpun, "OCCUPATIONS" )
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!
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|
ENDIF
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ENDIF
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!
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CALL mp_bcast( nstates_up_ , ionode_id, intra_image_comm )
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|
CALL mp_bcast( nstates_dw_ , ionode_id, intra_image_comm )
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!
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|
IF( lsda_ ) THEN
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IF( ( nstates_up_ /= nupdwn( 1 ) ) .OR. ( nstates_dw_ /= nupdwn( 2 ) ) ) &
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CALL errore( 'cp_readfile', 'inconsistent number of spin states', ierr )
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END IF
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! ... read MD timesteps variables
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!
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IF ( ionode ) &
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CALL iotk_scan_begin( iunpun, "TIMESTEPS", attr, FOUND = found )
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!
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ierr = 0
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!
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IF ( ionode .AND. found ) THEN
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|
!
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CALL iotk_scan_attr( attr, "nt", nt_ )
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!
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IF ( nt_ > 0 ) THEN
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!
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CALL iotk_scan_begin( iunpun, "STEP0" )
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|
!
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CALL iotk_scan_dat( iunpun, "ACCUMULATORS", acc )
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!
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CALL iotk_scan_begin( iunpun,"IONS_POSITIONS" )
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CALL iotk_scan_dat( iunpun, "stau", stau0(1:3,1:nat) )
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CALL iotk_scan_dat( iunpun, "svel", svel0(1:3,1:nat) )
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CALL iotk_scan_dat( iunpun, "taui", taui(1:3,1:nat) )
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|
CALL iotk_scan_dat( iunpun, "cdmi", cdmi(1:3) )
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|
CALL iotk_scan_dat( iunpun, "force", force(1:3,1:nat) )
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|
CALL iotk_scan_end( iunpun, "IONS_POSITIONS" )
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|
!
|
|
CALL iotk_scan_begin( iunpun, "IONS_NOSE" )
|
|
CALL iotk_scan_dat( iunpun, "nhpcl", nhpcl_ )
|
|
CALL iotk_scan_dat( iunpun, "nhpdim", nhpdim_ )
|
|
!
|
|
IF ( nhpcl_ == nhpcl .AND. nhpdim_ == nhpdim ) THEN
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "xnhp", xnhp0(1:nhpcl*nhpdim) )
|
|
CALL iotk_scan_dat( iunpun, "vnhp", vnhp(1:nhpcl*nhpdim) )
|
|
!
|
|
ELSE
|
|
!
|
|
xnhp0(1:nhpcl*nhpdim) = 0.D0
|
|
vnhp(1:nhpcl*nhpdim) = 0.D0
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_scan_end( iunpun, "IONS_NOSE" )
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "ekincm", ekincm )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "ELECTRONS_NOSE" )
|
|
CALL iotk_scan_dat( iunpun, "xnhe", xnhe0 )
|
|
CALL iotk_scan_dat( iunpun, "vnhe", vnhe )
|
|
CALL iotk_scan_end( iunpun, "ELECTRONS_NOSE" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "CELL_PARAMETERS" )
|
|
CALL iotk_scan_dat( iunpun, "ht", ht )
|
|
CALL iotk_scan_dat( iunpun, "htvel", htvel )
|
|
CALL iotk_scan_dat( iunpun, "gvel", gvel )
|
|
CALL iotk_scan_end( iunpun, "CELL_PARAMETERS" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "CELL_NOSE" )
|
|
CALL iotk_scan_dat( iunpun, "xnhh", xnhh0 )
|
|
CALL iotk_scan_dat( iunpun, "vnhh", vnhh )
|
|
CALL iotk_scan_end( iunpun, "CELL_NOSE" )
|
|
!
|
|
CALL iotk_scan_end( iunpun, "STEP0" )
|
|
!
|
|
ELSE
|
|
!
|
|
ierr = 40
|
|
!
|
|
GOTO 100
|
|
!
|
|
END IF
|
|
!
|
|
IF ( nt_ > 1 ) THEN
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "STEPM" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "IONS_POSITIONS" )
|
|
CALL iotk_scan_dat( iunpun, "stau", staum(1:3,1:nat) )
|
|
CALL iotk_scan_dat( iunpun, "svel", svelm(1:3,1:nat) )
|
|
CALL iotk_scan_end( iunpun, "IONS_POSITIONS" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "IONS_NOSE" )
|
|
CALL iotk_scan_dat( iunpun, "nhpcl", nhpcl_ )
|
|
CALL iotk_scan_dat( iunpun, "nhpdim", nhpdim_ )
|
|
!
|
|
IF ( nhpcl_ == nhpcl .AND. nhpdim_ == nhpdim ) THEN
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "xnhp", xnhpm(1:nhpcl*nhpdim) )
|
|
!
|
|
ELSE
|
|
!
|
|
xnhpm(1:nhpcl*nhpdim) = 0.D0
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_scan_end( iunpun,"IONS_NOSE" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "ELECTRONS_NOSE" )
|
|
CALL iotk_scan_dat( iunpun, "xnhe", xnhem )
|
|
CALL iotk_scan_end( iunpun, "ELECTRONS_NOSE" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "CELL_PARAMETERS" )
|
|
CALL iotk_scan_dat( iunpun, "ht", htm )
|
|
CALL iotk_scan_end( iunpun, "CELL_PARAMETERS" )
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "CELL_NOSE" )
|
|
CALL iotk_scan_dat( iunpun, "xnhh", xnhhm )
|
|
CALL iotk_scan_end( iunpun, "CELL_NOSE" )
|
|
!
|
|
CALL iotk_scan_end( iunpun, "STEPM" )
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_scan_end( iunpun, "TIMESTEPS" )
|
|
!
|
|
ELSE IF ( ionode ) THEN
|
|
!
|
|
! ... MD time steps not found, try to recover from CELL and POSITIONS
|
|
!
|
|
acc = 0.D0
|
|
!
|
|
ALLOCATE( isrt_( nat ) )
|
|
!
|
|
SELECT CASE( TRIM( pos_unit ) )
|
|
CASE( "alat" )
|
|
!
|
|
tau_ = tau_ * alat_
|
|
!
|
|
CASE( "Angstrom" )
|
|
!
|
|
tau_ = tau_ * angstrom_au
|
|
!
|
|
CASE DEFAULT
|
|
!
|
|
END SELECT
|
|
!
|
|
CALL sort_tau( taui, isrt_ , tau_ , ityp_ , nat_ , nsp_ )
|
|
!
|
|
ht(1,:) = a1_
|
|
ht(2,:) = a2_
|
|
ht(3,:) = a3_
|
|
!
|
|
CALL invmat( 3, ht, htm1, omega )
|
|
!
|
|
hinv = TRANSPOSE( htm1 )
|
|
!
|
|
CALL r_to_s( taui, stau0, na, nsp, hinv )
|
|
!
|
|
CALL ions_cofmass( taui, amass_ , na, nsp, cdmi )
|
|
!
|
|
staum = stau0
|
|
svel0 = 0.D0
|
|
svelm = 0.D0
|
|
force = 0.D0
|
|
!
|
|
htm = ht
|
|
htvel = 0.D0
|
|
gvel = 0.D0
|
|
xnhh0 = 0.D0
|
|
vnhh = 0.D0
|
|
xnhhm = 0.D0
|
|
!
|
|
xnhe0 = 0.D0
|
|
xnhem = 0.D0
|
|
vnhe = 0.D0
|
|
!
|
|
ekincm = 0.D0
|
|
!
|
|
xnhp0 = 0.D0
|
|
xnhpm = 0.D0
|
|
vnhp = 0.D0
|
|
!
|
|
DEALLOCATE( isrt_ )
|
|
!
|
|
END IF
|
|
!
|
|
100 CONTINUE
|
|
!
|
|
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
|
|
!
|
|
IF( ierr /= 0 ) THEN
|
|
CALL mp_bcast( attr, ionode_id, intra_image_comm )
|
|
CALL errore( 'cp_readfile ', TRIM( attr ), ierr )
|
|
END IF
|
|
!
|
|
DEALLOCATE( tau_ )
|
|
DEALLOCATE( if_pos_ )
|
|
DEALLOCATE( ityp_ )
|
|
!
|
|
! ... compute the scale factor
|
|
!
|
|
IF ( ionode ) CALL invmat( 3, ht, htm1, omega )
|
|
!
|
|
CALL mp_bcast( omega, ionode_id, intra_image_comm )
|
|
!
|
|
! ... Beware: omega may be negative if axis are left-handed!
|
|
!
|
|
scalef = 1.D0 / SQRT( ABS( omega ) )
|
|
!
|
|
! ... band Structure
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
ierr = 0
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "BAND_STRUCTURE_INFO" )
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_SPIN_COMPONENTS", nspin_ )
|
|
!
|
|
IF ( nspin_ /= nspin ) THEN
|
|
attr = "spin do not match"
|
|
ierr = 31
|
|
GOTO 90
|
|
END IF
|
|
!
|
|
IF ( nspin == 2 ) THEN
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_ELECTRONS", nelec_, ATTR = attr )
|
|
CALL iotk_scan_attr( attr, "UP", nel_(1) )
|
|
CALL iotk_scan_attr( attr, "DW", nel_(2) )
|
|
!
|
|
IF ( ( nel(1) /= nel_(1) ) .OR. ( nel(2) /= nel_(2) ) .OR. ( NINT( nelec_ ) /= nelt ) ) THEN
|
|
attr = "electrons do not match"
|
|
ierr = 33
|
|
GOTO 90
|
|
END IF
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_BANDS", nbnd_tot , ATTR = attr )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_ELECTRONS", nelec_ )
|
|
!
|
|
IF ( NINT( nelec_ ) /= nelt ) THEN
|
|
attr = "electrons do not match"
|
|
ierr = 33
|
|
GOTO 90
|
|
END IF
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_BANDS", nbnd_tot )
|
|
!
|
|
END IF
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_EMPTY_STATES", n_emp_, FOUND = found )
|
|
!
|
|
IF( .NOT. found ) n_emp_ = 0
|
|
!
|
|
nbnd_ = nbnd_tot - n_emp_
|
|
!
|
|
IF ( nbnd_ < nupdwn(1) ) THEN
|
|
attr = "nbnd do not match"
|
|
ierr = 32
|
|
GOTO 90
|
|
END IF
|
|
!
|
|
CALL iotk_scan_end( iunpun, "BAND_STRUCTURE_INFO" )
|
|
!
|
|
END IF
|
|
!
|
|
90 CONTINUE
|
|
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
|
|
IF( ierr /= 0 ) THEN
|
|
CALL mp_bcast( attr, ionode_id, intra_image_comm )
|
|
CALL errore( 'cp_readfile ', TRIM( attr ), ierr )
|
|
END IF
|
|
!
|
|
IF( ionode ) THEN
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "EIGENVALUES" )
|
|
!
|
|
END IF
|
|
!
|
|
k_points_loop1: DO ik = 1, nk
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "WEIGHT", wk_ )
|
|
!
|
|
END IF
|
|
!
|
|
DO iss = 1, nspin
|
|
!
|
|
cspin = iotk_index( iss )
|
|
!
|
|
ik_eff = ik + ( iss - 1 ) * nk
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
ALLOCATE( occ_ ( MAX( nudx , nbnd_tot ) ) )
|
|
!
|
|
occ_ = 0.0d0
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "OCC0" // TRIM( cspin ), occ_ ( 1 : nupdwn( iss ) ), FOUND = found )
|
|
!
|
|
IF( .NOT. found ) THEN
|
|
!
|
|
IF( nspin == 1 ) THEN
|
|
CALL iotk_scan_begin( iunpun, "DATAFILE", FOUND = found )
|
|
ELSE
|
|
CALL iotk_scan_begin( iunpun, "DATAFILE//TRIM(cspin)", FOUND = found )
|
|
END IF
|
|
!
|
|
CALL iotk_scan_dat ( iunpun, "OCCUPATIONS", occ_( 1:nbnd_tot ) )
|
|
!
|
|
IF( nspin == 1 ) THEN
|
|
CALL iotk_scan_end( iunpun, "DATAFILE" )
|
|
ELSE
|
|
CALL iotk_scan_end( iunpun, "DATAFILE//TRIM(cspin)" )
|
|
END IF
|
|
!
|
|
IF( found ) THEN
|
|
occ0( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) = occ_ ( 1:nupdwn( iss ) ) * wk_
|
|
occm( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) = occ_ ( 1:nupdwn( iss ) ) * wk_
|
|
END IF
|
|
!
|
|
ELSE
|
|
!
|
|
occ0( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) = occ_ ( 1:nupdwn( iss ) )
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "OCCM" // TRIM( cspin ), occ_ ( 1 : nupdwn( iss ) ), FOUND = found )
|
|
!
|
|
IF( found ) THEN
|
|
occm( iupdwn( iss ) : iupdwn( iss ) + nupdwn( iss ) - 1 ) = occ_ ( 1:nupdwn( iss ) )
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
DEALLOCATE ( occ_ )
|
|
!
|
|
END IF
|
|
!
|
|
CALL mp_bcast( found, ionode_id, intra_image_comm )
|
|
!
|
|
IF( .NOT. found ) &
|
|
CALL errore( " readfile ", " occupation numbers not found! ", 1 )
|
|
!
|
|
END DO
|
|
|
|
IF ( ionode ) CALL iotk_scan_end( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
!
|
|
END DO k_points_loop1
|
|
|
|
IF ( ionode ) THEN
|
|
CALL iotk_scan_end ( iunpun, "EIGENVALUES" )
|
|
CALL iotk_scan_begin( iunpun, "EIGENVECTORS" )
|
|
END IF
|
|
!
|
|
k_points_loop2: DO ik = 1, nk
|
|
!
|
|
IF ( ionode ) THEN
|
|
CALL iotk_scan_begin( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
END IF
|
|
!
|
|
DO iss = 1, nspin
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "WFC0" // TRIM( iotk_index (iss) ), FOUND = found )
|
|
!
|
|
filename = "WFC0" // TRIM( iotk_index (iss) )
|
|
!
|
|
IF( .NOT. found ) THEN
|
|
!
|
|
IF( nspin == 2 ) THEN
|
|
CALL iotk_scan_begin( iunpun, "WFC" // TRIM( iotk_index (iss) ), FOUND = found )
|
|
filename = "WFC" // TRIM( iotk_index (iss) )
|
|
ELSE
|
|
CALL iotk_scan_begin( iunpun, "WFC", FOUND = found )
|
|
filename = "WFC"
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
CALL mp_bcast( found, ionode_id, intra_image_comm )
|
|
!
|
|
IF( .NOT. found ) &
|
|
CALL errore( " readfile ", " wave functions not found! ", 1 )
|
|
!
|
|
IF( .NOT. ( iss > 1 .AND. force_pairing ) ) THEN
|
|
!
|
|
! Only WF with spin 1 are needed when force_pairing is active
|
|
!
|
|
ib = iupdwn(iss)
|
|
nb = nupdwn(iss)
|
|
!
|
|
! filename is not needed we are following the link!
|
|
!
|
|
CALL read_wfc( iunpun, ik_eff , nk, kunit, iss_, nspin_, &
|
|
c02( :, ib:ib+nb-1 ), ngwt_, nbnd_, ig_l2g, ngw, &
|
|
filename, scalef_, .TRUE. )
|
|
!
|
|
END IF
|
|
!
|
|
IF ( ionode ) &
|
|
CALL iotk_scan_end( iunpun, TRIM(filename) )
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "WFCM" // TRIM( iotk_index (iss) ), FOUND = found )
|
|
!
|
|
filename = "WFCM" // TRIM( iotk_index (iss) )
|
|
!
|
|
END IF
|
|
!
|
|
CALL mp_bcast( found, ionode_id, intra_image_comm )
|
|
!
|
|
IF( found ) THEN
|
|
!
|
|
IF( .NOT. ( iss > 1 .AND. force_pairing ) ) THEN
|
|
!
|
|
! Only WF with spin 1 are needed when force_pairing is active
|
|
!
|
|
ib = iupdwn(iss)
|
|
nb = nupdwn(iss)
|
|
!
|
|
CALL read_wfc( iunpun, ik_eff, nk, kunit, iss_, nspin_, &
|
|
cm2( :, ib:ib+nb-1 ), ngwt_, nbnd_, ig_l2g, ngw, &
|
|
filename, scalef_ , .TRUE. )
|
|
!
|
|
END IF
|
|
!
|
|
IF ( ionode ) &
|
|
CALL iotk_scan_end( iunpun, TRIM( filename ) )
|
|
!
|
|
ELSE
|
|
!
|
|
cm2 = c02
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
DO iss = 1, nspin
|
|
!
|
|
! ... read matrix lambda to file
|
|
!
|
|
cspin = iotk_index( iss )
|
|
!
|
|
ALLOCATE( mrepl( nudx, nudx ) )
|
|
!
|
|
IF( ionode ) THEN
|
|
CALL iotk_scan_dat( iunpun, "LAMBDA0" // TRIM( cspin ), mrepl, FOUND = found )
|
|
IF( .NOT. found ) THEN
|
|
WRITE( stdout, * ) 'WARNING lambda0 not read from restart file'
|
|
mrepl = 0.0d0
|
|
END IF
|
|
END IF
|
|
|
|
CALL mp_bcast( mrepl, ionode_id, intra_image_comm )
|
|
|
|
CALL distribute_lambda( mrepl, lambda0(:,:,iss), descla(:,iss) )
|
|
|
|
IF( ionode ) THEN
|
|
CALL iotk_scan_dat( iunpun, "LAMBDAM" // TRIM( cspin ), mrepl, FOUND = found )
|
|
IF( .NOT. found ) THEN
|
|
WRITE( stdout, * ) 'WARNING lambdam not read from restart file'
|
|
mrepl = 0.0d0
|
|
END IF
|
|
END IF
|
|
!
|
|
CALL mp_bcast( mrepl, ionode_id, intra_image_comm )
|
|
|
|
CALL distribute_lambda( mrepl, lambdam(:,:,iss), descla(:,iss) )
|
|
!
|
|
IF ( PRESENT( mat_z ) ) THEN
|
|
!
|
|
IF( ionode ) THEN
|
|
CALL iotk_scan_dat( iunpun, "MAT_Z" // TRIM( iotk_index( iss ) ), mrepl, FOUND = found )
|
|
IF( .NOT. found ) THEN
|
|
WRITE( stdout, * ) 'WARNING mat_z not read from restart file'
|
|
mrepl = 0.0d0
|
|
END IF
|
|
END IF
|
|
|
|
CALL mp_bcast( mrepl, ionode_id, intra_image_comm )
|
|
|
|
CALL distribute_zmat( mrepl, mat_z(:,:,iss), descla(:,iss) )
|
|
!
|
|
END IF
|
|
!
|
|
DEALLOCATE( mrepl )
|
|
!
|
|
END DO
|
|
!
|
|
IF ( ionode ) CALL iotk_scan_end( iunpun, "K-POINT" // TRIM( iotk_index(ik) ) )
|
|
!
|
|
END DO k_points_loop2
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_scan_end( iunpun, "EIGENVECTORS" )
|
|
!
|
|
END IF
|
|
!
|
|
CALL mp_bcast( qexml_version, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( qexml_version_init, ionode_id, intra_image_comm )
|
|
!
|
|
CALL mp_bcast( nfi, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( simtime, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( title, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( acc, ionode_id, intra_image_comm )
|
|
!
|
|
CALL mp_bcast( ht, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( htm, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( htvel, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( gvel, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( xnhh0, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( xnhhm, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( vnhh, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( b1, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( b2, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( b3, ionode_id, intra_image_comm )
|
|
!
|
|
CALL mp_bcast( stau0, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( svel0, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( staum, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( svelm, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( taui, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( force, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( cdmi, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( xnhp0, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( xnhpm, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( vnhp, ionode_id, intra_image_comm )
|
|
!
|
|
CALL mp_bcast( xnhe0, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( xnhem, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( vnhe, ionode_id, intra_image_comm )
|
|
!
|
|
CALL mp_bcast( kunit, ionode_id, intra_image_comm )
|
|
|
|
CALL mp_bcast( occ0, ionode_id, intra_image_comm )
|
|
CALL mp_bcast( occm, ionode_id, intra_image_comm )
|
|
!
|
|
IF ( PRESENT( mat_z ) ) &
|
|
CALL mp_bcast( mat_z(:,:,:), ionode_id, intra_image_comm )
|
|
!
|
|
IF ( ionode ) &
|
|
CALL iotk_close_read( iunpun )
|
|
|
|
!
|
|
s1 = cclock()
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
WRITE( stdout, &
|
|
'(3X,"restart file read in ",F8.3," sec.",/)' ) ( s1 - s0 )
|
|
!
|
|
END IF
|
|
!
|
|
if ( nprint_nfi == -2 ) then
|
|
CALL read_print_counter( nprint_nfi, outdir, ndr )
|
|
IF( iprsta > 2 ) write( stdout,*) 'nprint_nfi= ',nprint_nfi
|
|
endif
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE cp_readfile
|
|
!
|
|
!------------------------------------------------------------------------
|
|
SUBROUTINE cp_read_wfc( ndr, outdir, ik, nk, iss, nspin, c2, tag )
|
|
!------------------------------------------------------------------------
|
|
!
|
|
USE electrons_base, ONLY : iupdwn, nupdwn
|
|
USE reciprocal_vectors, ONLY : ngwt, ngw, ig_l2g
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER, INTENT(IN) :: ndr
|
|
CHARACTER(LEN=*), INTENT(IN) :: outdir
|
|
INTEGER, INTENT(IN) :: ik, iss, nk, nspin
|
|
CHARACTER, INTENT(IN) :: tag
|
|
COMPLEX(DP), OPTIONAL, INTENT(OUT) :: c2(:,:)
|
|
!
|
|
CHARACTER(LEN=256) :: dirname, filename
|
|
INTEGER :: ik_eff, ib, nb, kunit, iss_, nspin_, ngwt_, nbnd_
|
|
REAL(DP) :: scalef
|
|
!
|
|
kunit = 1
|
|
!
|
|
ik_eff = ik + ( iss - 1 ) * nk
|
|
!
|
|
dirname = restart_dir( outdir, ndr )
|
|
!
|
|
IF ( tag /= 'm' ) THEN
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evc0', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evc0', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
ELSE
|
|
!
|
|
IF ( nspin == 1 ) THEN
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evcm', ik ) )
|
|
!
|
|
ELSE
|
|
!
|
|
filename = TRIM( wfc_filename( dirname, 'evcm', ik, iss ) )
|
|
!
|
|
END IF
|
|
!
|
|
END IF
|
|
!
|
|
ib = iupdwn(iss)
|
|
nb = nupdwn(iss)
|
|
!
|
|
CALL read_wfc( iunout, ik_eff, nk, kunit, iss_, nspin_, &
|
|
c2(:,ib:ib+nb-1), ngwt_, nbnd_, ig_l2g, ngw, &
|
|
filename, scalef )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE cp_read_wfc
|
|
!
|
|
!------------------------------------------------------------------------
|
|
SUBROUTINE cp_read_cell( ndr, outdir, ascii, ht, &
|
|
htm, htvel, gvel, xnhh0, xnhhm, vnhh )
|
|
!------------------------------------------------------------------------
|
|
!
|
|
USE io_files, ONLY : iunpun, xmlpun
|
|
USE mp_global, ONLY : intra_image_comm
|
|
USE mp, ONLY : mp_sum
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER, INTENT(IN) :: ndr
|
|
CHARACTER(LEN=*), INTENT(IN) :: outdir
|
|
LOGICAL, INTENT(IN) :: ascii
|
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REAL(DP), INTENT(INOUT) :: ht(3,3)
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REAL(DP), INTENT(INOUT) :: htm(3,3)
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REAL(DP), INTENT(INOUT) :: htvel(3,3)
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REAL(DP), INTENT(INOUT) :: gvel(3,3)
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REAL(DP), INTENT(INOUT) :: xnhh0(3,3)
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REAL(DP), INTENT(INOUT) :: xnhhm(3,3)
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REAL(DP), INTENT(INOUT) :: vnhh(3,3)
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!
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CHARACTER(LEN=256) :: dirname, filename
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INTEGER :: strlen
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INTEGER :: i, ierr, nt_
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LOGICAL :: found
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!
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! ... variables read for testing pourposes
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!
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INTEGER :: ibrav_
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REAL(DP) :: alat_
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REAL(DP) :: celldm_(6)
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REAL(DP) :: a1_(3), a2_(3), a3_(3)
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REAL(DP) :: b1_(3), b2_(3), b3_(3)
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CHARACTER(LEN=9) :: symm_type_
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!
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!
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dirname = restart_dir( outdir, ndr )
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!
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filename = TRIM( dirname ) // '/' // TRIM( xmlpun )
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!
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IF ( ionode ) &
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CALL iotk_open_read( iunpun, FILE = TRIM( filename ), &
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BINARY = .FALSE., ROOT = attr, IERR = ierr )
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!
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CALL mp_bcast( ierr, ionode_id, intra_image_comm )
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!
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CALL errore( 'cp_read_cell', &
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'cannot open restart file for reading: ' // TRIM(filename), &
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ierr )
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!
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IF ( ionode ) THEN
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!
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CALL iotk_scan_begin( iunpun, "TIMESTEPS", attr, FOUND = found )
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!
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IF ( found ) THEN
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!
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CALL iotk_scan_attr( attr, "nt", nt_ )
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!
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IF ( nt_ > 0 ) THEN
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!
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CALL iotk_scan_begin( iunpun, "STEP0" )
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!
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CALL iotk_scan_begin( iunpun, "CELL_PARAMETERS" )
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CALL iotk_scan_dat( iunpun, "ht", ht )
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CALL iotk_scan_dat( iunpun, "htvel", htvel )
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CALL iotk_scan_dat( iunpun, "gvel", gvel, &
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FOUND = found, IERR = ierr )
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!
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IF ( .NOT. found ) gvel = 0.D0
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!
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CALL iotk_scan_end( iunpun, "CELL_PARAMETERS" )
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!
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CALL iotk_scan_begin( iunpun, "CELL_NOSE" )
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CALL iotk_scan_dat( iunpun, "xnhh", xnhh0 )
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CALL iotk_scan_dat( iunpun, "vnhh", vnhh )
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CALL iotk_scan_end( iunpun, "CELL_NOSE" )
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!
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CALL iotk_scan_end( iunpun, "STEP0" )
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!
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ELSE
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!
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ierr = 40
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!
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GOTO 100
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!
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END IF
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!
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IF( nt_ > 1 ) THEN
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!
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CALL iotk_scan_begin(iunpun,"STEPM")
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!
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CALL iotk_scan_begin( iunpun, "CELL_PARAMETERS" )
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CALL iotk_scan_dat( iunpun, "ht", htm)
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CALL iotk_scan_end( iunpun, "CELL_PARAMETERS" )
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!
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CALL iotk_scan_begin( iunpun, "CELL_NOSE" )
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CALL iotk_scan_dat( iunpun, "xnhh", xnhhm )
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CALL iotk_scan_end( iunpun, "CELL_NOSE" )
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!
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CALL iotk_scan_end( iunpun, "STEPM" )
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!
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END IF
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!
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CALL iotk_scan_end( iunpun, "TIMESTEPS" )
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!
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ELSE
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!
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! ... MD steps have not been found, try to restart from cell data
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!
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CALL read_cell( ibrav_, symm_type_, celldm_, &
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alat_, a1_, a2_, a3_, b1_, b2_, b3_ )
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!
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ht(1,:) = a1_
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ht(2,:) = a2_
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ht(3,:) = a3_
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!
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htm = ht
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htvel = 0.D0
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gvel = 0.D0
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xnhh0 = 0.D0
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vnhh = 0.D0
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xnhhm = 0.D0
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!
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END IF
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!
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END IF
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!
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100 CONTINUE
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!
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CALL mp_bcast( ierr, ionode_id, intra_image_comm )
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CALL mp_bcast( attr, ionode_id, intra_image_comm )
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!
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CALL errore( 'cp_read_cell ', attr, ierr )
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!
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CALL mp_bcast( ht, ionode_id, intra_image_comm )
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CALL mp_bcast( htm, ionode_id, intra_image_comm )
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CALL mp_bcast( htvel, ionode_id, intra_image_comm )
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CALL mp_bcast( gvel, ionode_id, intra_image_comm )
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CALL mp_bcast( xnhh0, ionode_id, intra_image_comm )
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CALL mp_bcast( xnhhm, ionode_id, intra_image_comm )
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CALL mp_bcast( vnhh, ionode_id, intra_image_comm )
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!
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IF ( ionode ) CALL iotk_close_read( iunpun )
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!
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RETURN
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!
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END SUBROUTINE cp_read_cell
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!
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!------------------------------------------------------------------------
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SUBROUTINE read_cell( ibrav, symm_type, &
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celldm, alat, a1, a2, a3, b1, b2, b3 )
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!------------------------------------------------------------------------
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!
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INTEGER, INTENT(OUT) :: ibrav
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CHARACTER(LEN=*), INTENT(OUT) :: symm_type
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REAL(DP), INTENT(OUT) :: celldm(6), alat
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REAL(DP), INTENT(OUT) :: a1(3), a2(3), a3(3)
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REAL(DP), INTENT(OUT) :: b1(3), b2(3), b3(3)
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!
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CHARACTER(LEN=256) :: bravais_lattice
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!
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!
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CALL iotk_scan_begin( iunpun, "CELL" )
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!
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CALL iotk_scan_dat( iunpun, "BRAVAIS_LATTICE", bravais_lattice )
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!
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SELECT CASE ( TRIM( bravais_lattice ) )
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CASE( "free" )
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ibrav = 0
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CASE( "cubic P (sc)" )
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ibrav = 1
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CASE( "cubic F (fcc)" )
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ibrav = 2
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CASE( "cubic I (bcc)" )
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ibrav = 3
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CASE( "Hexagonal and Trigonal P" )
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ibrav = 4
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CASE( "Trigonal R" )
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ibrav = 5
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CASE( "Tetragonal P (st)" )
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ibrav = 6
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CASE( "Tetragonal I (bct)" )
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ibrav = 7
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CASE( "Orthorhombic P" )
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ibrav = 8
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CASE( "Orthorhombic base-centered(bco)" )
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ibrav = 9
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CASE( "Orthorhombic face-centered" )
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ibrav = 10
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CASE( "Orthorhombic body-centered" )
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ibrav = 11
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CASE( "Monoclinic P" )
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ibrav = 12
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CASE( "Monoclinic base-centered" )
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ibrav = 13
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CASE( "Triclinic P" )
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ibrav = 14
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END SELECT
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!
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IF ( ibrav == 0 ) &
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CALL iotk_scan_dat( iunpun, "CELL_SYMMETRY", symm_type )
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!
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CALL iotk_scan_dat( iunpun, "LATTICE_PARAMETER", alat )
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CALL iotk_scan_dat( iunpun, "CELL_DIMENSIONS", celldm(1:6) )
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!
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CALL iotk_scan_begin( iunpun, "DIRECT_LATTICE_VECTORS" )
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CALL iotk_scan_dat( iunpun, "a1", a1 )
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CALL iotk_scan_dat( iunpun, "a2", a2 )
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CALL iotk_scan_dat( iunpun, "a3", a3 )
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CALL iotk_scan_end( iunpun, "DIRECT_LATTICE_VECTORS" )
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!
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CALL iotk_scan_begin( iunpun, "RECIPROCAL_LATTICE_VECTORS" )
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CALL iotk_scan_dat( iunpun, "b1", b1 )
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CALL iotk_scan_dat( iunpun, "b2", b2 )
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CALL iotk_scan_dat( iunpun, "b3", b3 )
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CALL iotk_scan_end( iunpun, "RECIPROCAL_LATTICE_VECTORS" )
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!
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CALL iotk_scan_end( iunpun, "CELL" )
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!
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RETURN
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!
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END SUBROUTINE
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!
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!------------------------------------------------------------------------
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SUBROUTINE read_ions( nsp, nat, atm, ityp, psfile, &
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amass, tau, if_pos, pos_unit, ierr )
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!------------------------------------------------------------------------
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!
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INTEGER, INTENT(OUT) :: nsp, nat
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CHARACTER(LEN=3), INTENT(OUT) :: atm(:)
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INTEGER, INTENT(OUT) :: ityp(:)
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CHARACTER(LEN=256), INTENT(OUT) :: psfile(:)
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REAL(DP), INTENT(OUT) :: amass(:)
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REAL(DP), INTENT(OUT) :: tau(:,:)
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INTEGER, INTENT(OUT) :: if_pos(:,:)
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INTEGER, INTENT(OUT) :: ierr
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CHARACTER(LEN=*), INTENT(OUT) :: pos_unit
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!
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LOGICAL :: found, back_compat
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INTEGER :: i
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CHARACTER(LEN=3) :: lab
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!
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ierr = 0
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!
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CALL iotk_scan_begin( iunpun, "IONS", FOUND = found )
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!
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IF ( .NOT. found ) THEN
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!
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|
ierr = 1
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!
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|
RETURN
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|
!
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END IF
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!
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CALL iotk_scan_dat( iunpun, "NUMBER_OF_ATOMS", nat )
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|
CALL iotk_scan_dat( iunpun, "NUMBER_OF_SPECIES", nsp )
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!
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IF ( nsp > SIZE( atm ) .OR. nat > SIZE( ityp ) ) THEN
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!
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|
ierr = 10
|
|
!
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|
CALL iotk_scan_end( iunpun, "IONS" )
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!
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|
RETURN
|
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!
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|
END IF
|
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!
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|
!
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|
DO i = 1, nsp
|
|
!
|
|
IF ( qexml_version_before_1_4_0 ) THEN
|
|
!
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|
CALL iotk_scan_dat( iunpun, "ATOM_TYPE", atm(i) )
|
|
CALL iotk_scan_dat( iunpun, TRIM( atm(i) )//"_MASS", amass(i) )
|
|
CALL iotk_scan_dat( iunpun, "PSEUDO_FOR_" // TRIM( atm(i) ), psfile(i) )
|
|
!
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|
ELSE
|
|
!
|
|
! current format
|
|
!
|
|
CALL iotk_scan_begin( iunpun, "SPECIE"//TRIM(iotk_index(i)) )
|
|
!
|
|
CALL iotk_scan_dat( iunpun, "ATOM_TYPE", atm(i) )
|
|
CALL iotk_scan_dat( iunpun, "MASS", amass(i) )
|
|
CALL iotk_scan_dat( iunpun, "PSEUDO", psfile(i) )
|
|
!
|
|
CALL iotk_scan_end( iunpun, "SPECIE"//TRIM(iotk_index(i)) )
|
|
!
|
|
ENDIF
|
|
!
|
|
ENDDO
|
|
!
|
|
CALL iotk_scan_empty( iunpun, "UNITS_FOR_ATOMIC_POSITIONS", attr )
|
|
CALL iotk_scan_attr( attr, "UNITS", pos_unit )
|
|
!
|
|
DO i = 1, nat
|
|
!
|
|
CALL iotk_scan_empty( iunpun, "ATOM" // TRIM( iotk_index( i ) ), attr )
|
|
CALL iotk_scan_attr( attr, "SPECIES", lab )
|
|
CALL iotk_scan_attr( attr, "INDEX", ityp(i) )
|
|
CALL iotk_scan_attr( attr, "tau", tau(:,i) )
|
|
CALL iotk_scan_attr( attr, "if_pos", if_pos(:,i) )
|
|
!
|
|
END DO
|
|
!
|
|
CALL iotk_scan_end( iunpun, "IONS" )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE read_ions
|
|
!
|
|
!
|
|
!
|
|
SUBROUTINE write_gk( iun, ik, mill, filename )
|
|
!
|
|
USE gvecw, ONLY : ngw, ngwt
|
|
USE control_flags, ONLY : gamma_only
|
|
USE reciprocal_vectors, ONLY : ig_l2g, mill_l
|
|
USE mp, ONLY : mp_sum
|
|
USE mp_global, ONLY : intra_image_comm
|
|
USE io_global, ONLY : ionode
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
INTEGER, INTENT(IN) :: iun, ik
|
|
INTEGER, INTENT(IN) :: mill(:,:)
|
|
CHARACTER(LEN=256), INTENT(IN) :: filename
|
|
!
|
|
INTEGER, ALLOCATABLE :: igwk(:)
|
|
INTEGER, ALLOCATABLE :: itmp1(:)
|
|
INTEGER :: npwx_g, npw_g, ig, ngg
|
|
REAL(DP) :: xk(3)
|
|
|
|
xk = 0.0d0
|
|
npwx_g = ngwt
|
|
npw_g = ngwt
|
|
|
|
ALLOCATE( igwk( npwx_g ) )
|
|
!
|
|
igwk = 0
|
|
!
|
|
ALLOCATE( itmp1( npw_g ) )
|
|
!
|
|
itmp1 = 0
|
|
!
|
|
!
|
|
DO ig = 1, ngw
|
|
!
|
|
itmp1( ig_l2g( ig ) ) = ig_l2g( ig )
|
|
!
|
|
END DO
|
|
!
|
|
CALL mp_sum( itmp1, intra_image_comm )
|
|
!
|
|
ngg = 0
|
|
!
|
|
DO ig = 1, npw_g
|
|
!
|
|
IF ( itmp1(ig) == ig ) THEN
|
|
!
|
|
ngg = ngg + 1
|
|
!
|
|
igwk( ngg ) = ig
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
|
|
DEALLOCATE( itmp1 )
|
|
!
|
|
IF ( ionode ) THEN
|
|
!
|
|
CALL iotk_open_write( iun, FILE = TRIM( filename ), &
|
|
ROOT="GK-VECTORS", BINARY = .TRUE. )
|
|
!
|
|
CALL iotk_write_dat( iun, "NUMBER_OF_GK-VECTORS", npw_g )
|
|
CALL iotk_write_dat( iun, "MAX_NUMBER_OF_GK-VECTORS", npwx_g )
|
|
CALL iotk_write_dat( iun, "GAMMA_ONLY", gamma_only )
|
|
!
|
|
CALL iotk_write_attr ( attr, "UNITS", "2 pi / a", FIRST = .TRUE. )
|
|
CALL iotk_write_dat( iun, "K-POINT_COORDS", xk(:), ATTR = attr )
|
|
!
|
|
CALL iotk_write_dat( iun, "INDEX", igwk( 1:npw_g ) )
|
|
CALL iotk_write_dat( iun, "GRID", mill( 1:3, igwk( 1:npw_g ) ), COLUMNS = 3 )
|
|
!
|
|
CALL iotk_close_write( iun )
|
|
!
|
|
END IF
|
|
!
|
|
DEALLOCATE( igwk )
|
|
|
|
RETURN
|
|
|
|
END SUBROUTINE write_gk
|
|
!
|
|
!
|
|
!
|
|
END MODULE cp_restart
|