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cp_restart.f90
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!
! Copyright (C) 2005-2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------------
MODULE cp_restart
!-----------------------------------------------------------------------------
!
! ... This module contains subroutines to write and read data required to
! ... restart a calculation from the disk
!
!
USE iotk_module
#if !defined (__XSD)
USE qexml_module, ONLY : qexml_init,qexml_openfile, qexml_closefile, &
qexml_write_header,qexml_write_control, qexml_write_cell, &
qexml_write_ions, qexml_write_planewaves, qexml_write_spin, &
qexml_write_xc, qexml_write_occ, qexml_write_bz, qexml_write_para, &
qexml_write_bands_info,qexml_write_bands_cp,qexml_write_status_cp, &
qexml_kpoint_dirname, qexml_read_header, qexml_read_status_cp, &
qexml_read_ions, qexml_read_spin, qexml_read_occ, &
qexml_read_bands_info, qexml_read_bands_cp, &
fmt_version => qexml_default_version, qexml_wfc_filename, qexml_restart_dirname
#endif
USE xml_io_base, ONLY : write_wfc, read_wfc, write_rho_xml,read_print_counter, create_directory
!
USE kinds, ONLY : DP
USE io_global, ONLY : ionode, ionode_id, stdout
USE io_files, ONLY : prefix, iunpun, xmlpun, qexml_version, qexml_version_init
USE mp, ONLY : mp_bcast
USE parser, ONLY : version_compare
USE matrix_inversion
!
IMPLICIT NONE
!
SAVE
!
#if !defined (__XSD)
PRIVATE :: read_cell
#endif
!
INTEGER, PRIVATE :: iunout
!
! variables to describe qexml current version
! and back compatibility
!
LOGICAL, PRIVATE :: qexml_version_before_1_4_0 = .FALSE.
!
!
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE cp_writefile( ndw, 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, xnhe0, xnhem, vnhe, ekincm, &
et, rho, c02, cm2, ctot, iupdwn, nupdwn, &
iupdwn_tot, nupdwn_tot, wfc, mat_z ) ! BS added wfc
!------------------------------------------------------------------------
!
USE control_flags, ONLY : gamma_only, force_pairing, trhow, &
tksw, twfcollect, do_makov_payne, &
smallmem, llondon, lxdm, ts_vdw
USE control_flags, ONLY : lwfpbe0nscf, lwfnscf, lwf ! Lingzhu Kong
USE constants, ONLY : e2
USE io_files, ONLY : psfile, pseudo_dir, iunwfc, &
nwordwfc, tmp_dir, diropn
USE mp_images, ONLY : intra_image_comm, me_image, &
nproc_image
USE mp_pools, ONLY : nproc_pool, intra_pool_comm, root_pool, inter_pool_comm
USE mp_bands, ONLY : me_bgrp, nproc_bgrp, &
my_bgrp_id, intra_bgrp_comm, &
inter_bgrp_comm, root_bgrp, &
ntask_groups
USE mp_diag, ONLY : nproc_ortho
USE mp_world, ONLY : world_comm, nproc
USE run_info, ONLY : title
USE gvect, ONLY : ngm, ngm_g
USE gvecs, ONLY : ngms_g, ecuts, dual
USE gvecw, ONLY : ngw, ngw_g, ecutwfc
USE gvect, ONLY : ig_l2g, mill
USE electrons_base, ONLY : nspin, nelt, nel, nudx
USE cell_base, ONLY : ibrav, alat, celldm, s_to_r, ainv ! BS added ainv
USE ions_base, ONLY : nsp, nat, na, atm, zv, &
amass, iforce, ind_bck
USE funct, ONLY : get_dft_name, get_inlc
USE ldaU_cp, ONLY : lda_plus_U, ns, ldmx,Hubbard_l, &
Hubbard_lmax, Hubbard_U
USE energies, ONLY : enthal, ekin, eht, esr, eself, &
epseu, enl, exc, vave
USE mp, ONLY : mp_sum, mp_barrier
USE fft_base, ONLY : dfftp, dffts, dfftb
USE uspp_param, ONLY : n_atom_wfc
USE global_version, ONLY : version_number
USE cp_main_variables, ONLY : descla
USE cp_interfaces, ONLY : collect_lambda, collect_zmat
USE kernel_table, ONLY : vdw_table_name
USE london_module, ONLY : scal6, lon_rcut
USE tsvdw_module, ONLY : vdw_isolated
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ndw !
LOGICAL, INTENT(IN) :: ascii !
INTEGER, INTENT(IN) :: nfi ! index of the current step
REAL(DP), INTENT(IN) :: simtime ! simulated time
REAL(DP), INTENT(IN) :: acc(:) !
INTEGER, INTENT(IN) :: nk ! number of kpoints
REAL(DP), INTENT(IN) :: xk(:,:) ! k-points coordinates
REAL(DP), INTENT(IN) :: wk(:) ! k-points weights
REAL(DP), INTENT(IN) :: ht(3,3) !
REAL(DP), INTENT(IN) :: htm(3,3) !
REAL(DP), INTENT(IN) :: htvel(3,3) !
REAL(DP), INTENT(IN) :: gvel(3,3) !
REAL(DP), INTENT(IN) :: xnhh0(3,3) !
REAL(DP), INTENT(IN) :: xnhhm(3,3) !
REAL(DP), INTENT(IN) :: vnhh(3,3) !
REAL(DP), INTENT(IN) :: taui(:,:) !
REAL(DP), INTENT(IN) :: cdmi(:) !
REAL(DP), INTENT(IN) :: stau0(:,:) !
REAL(DP), INTENT(IN) :: svel0(:,:) !
REAL(DP), INTENT(IN) :: staum(:,:) !
REAL(DP), INTENT(IN) :: svelm(:,:) !
REAL(DP), INTENT(IN) :: force(:,:) !
REAL(DP), INTENT(IN) :: xnhp0(:) !
REAL(DP), INTENT(IN) :: xnhpm(:) !
REAL(DP), INTENT(IN) :: vnhp(:) !
INTEGER, INTENT(IN) :: nhpcl !
INTEGER, INTENT(IN) :: nhpdim !
REAL(DP), INTENT(IN) :: occ0(:) ! occupations of electronic states
REAL(DP), INTENT(IN) :: occm(:) !
REAL(DP), INTENT(IN) :: lambda0(:,:,:) !
REAL(DP), INTENT(IN) :: lambdam(:,:,:) !
REAL(DP), INTENT(IN) :: xnhe0 !
REAL(DP), INTENT(IN) :: xnhem !
REAL(DP), INTENT(IN) :: vnhe !
REAL(DP), INTENT(IN) :: ekincm !
REAL(DP), INTENT(IN) :: et(:,:) ! eigenvalues
REAL(DP), INTENT(IN) :: rho(:,:) !
COMPLEX(DP), INTENT(IN) :: c02(:,:) !
COMPLEX(DP), INTENT(IN) :: cm2(:,:) !
COMPLEX(DP), INTENT(IN) :: ctot(:,:) !
INTEGER, INTENT(IN) :: iupdwn(:) !
INTEGER, INTENT(IN) :: nupdwn(:) !
INTEGER, INTENT(IN) :: iupdwn_tot(:)!
INTEGER, INTENT(IN) :: nupdwn_tot(:)!
REAL(DP), INTENT(IN) :: wfc(:,:) ! BS
REAL(DP), OPTIONAL, INTENT(IN) :: mat_z(:,:,:) !
!
LOGICAL :: write_charge_density
CHARACTER(LEN=20) :: dft_name
CHARACTER(LEN=256) :: dirname, filename, rho_file_base
CHARACTER(LEN=4) :: cspin
INTEGER :: kunit, ib, ik_eff
INTEGER :: k1, k2, k3
INTEGER :: nk1, nk2, nk3
INTEGER :: j, i, iss, ig, nspin_wfc, iss_wfc
INTEGER :: is, ia, isa, ik, ierr
INTEGER, ALLOCATABLE :: ftmp(:,:)
INTEGER, ALLOCATABLE :: ityp(:)
REAL(DP), ALLOCATABLE :: tau(:,:)
REAL(DP), ALLOCATABLE :: rhoaux(:)
REAL(DP) :: omega, htm1(3,3), h(3,3)
REAL(DP) :: a1(3), a2(3), a3(3)
REAL(DP) :: b1(3), b2(3), b3(3)
REAL(DP) :: nelec
REAL(DP) :: scalef
LOGICAL :: lsda
REAL(DP) :: s0, s1, cclock
INTEGER :: nbnd_tot
INTEGER :: natomwfc, nbnd_
REAL(DP), ALLOCATABLE :: mrepl(:,:)
CHARACTER(LEN=256) :: tmp_dir_save
LOGICAL :: exst
INTEGER :: inlc
CHARACTER(iotk_attlenx) :: attr
REAL(DP), ALLOCATABLE :: temp_vec(:), wfc_temp(:,:) ! BS
!
#if defined (__XSD)
CALL errore('cp_writefile','XSD under development',1)
#else
! ... subroutine body
!
write_charge_density = trhow
!
IF( nspin > 1 .AND. .NOT. force_pairing ) THEN
!
! check if the array storing wave functions is large enought
!
IF( SIZE( c02, 2 ) < ( iupdwn( 2 ) + nupdwn(1) - 1 ) ) &
CALL errore('cp_writefile',' wrong wave functions dimension ', 1 )
!
END IF
!
IF( nupdwn_tot(1) < nupdwn(1) ) &
CALL errore( " writefile ", " wrong number of states ", 1 )
!
nbnd_ = nupdwn(1)
nbnd_tot = MAX( nupdwn(1), nupdwn_tot(1) )
!
IF ( ionode ) THEN
!
! ... look for an empty unit (only ionode needs it)
!
CALL iotk_free_unit( iunout, ierr )
!
END IF
!
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
!
CALL errore( 'cp_writefile', &
'no free units to write wavefunctions', ierr )
!
dirname = qexml_restart_dirname( tmp_dir, prefix, ndw )
!
! ... Create main restart directory
!
CALL create_directory( dirname )
!
! ... Create k-points subdirectories
! ... note: in FPMD and CP k-points are not distributed to processors
!
DO i = 1, nk
!
CALL create_directory( qexml_kpoint_dirname( dirname, i ) )
!
END DO
!
! ... Some ( CP/FPMD ) default values
!
IF ( nspin == 2 ) THEN
!
kunit = 2
!
ELSE
!
kunit = 1
!
END IF
!
k1 = 0
k2 = 0
k3 = 0
nk1 = 0
nk2 = 0
nk3 = 0
!
! ... Compute Cell related variables
! ... Dirty trick to avoid bogus complaints because ht in intent(in)
h = ht
CALL invmat( 3, h, htm1, omega )
h = TRANSPOSE( ht )
!
!
a1 = ht(1,:)
a2 = ht(2,:)
a3 = ht(3,:)
!
! ... Beware: omega may be negative if axis are left-handed!
!
scalef = 1.D0 / SQRT( ABS (omega) )
!
! ... Compute array ityp, and tau
!
ALLOCATE( ityp( nat ) )
ALLOCATE( tau( 3, nat ) )
!
isa = 0
!
DO is = 1, nsp
!
DO ia = 1, na(is)
!
isa = isa + 1
ityp(isa) = is
!
END DO
!
END DO
!
CALL s_to_r( stau0, tau, na, nsp, h )
!
lsda = ( nspin == 2 )
!
ALLOCATE( ftmp( nbnd_tot , nspin ) )
!
ftmp = 0.0d0
!
DO iss = 1, nspin
!
ftmp( 1:nupdwn(iss), iss ) = occ0( iupdwn(iss) : iupdwn(iss) + nupdwn(iss) - 1 )
!
END DO
!
IF ( ionode ) THEN
!
! ... Open XML descriptor
!
WRITE( stdout, '(/,3X,"writing restart file: ",A)' ) TRIM( dirname )
!
CALL qexml_init( iunpun )
CALL qexml_openfile( TRIM( dirname ) // '/' // TRIM( xmlpun ), &
& 'write', BINARY = .FALSE., IERR = ierr )
!
END IF
!
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
!
CALL errore( 'cp_writefile ', 'cannot open restart file for writing', ierr )
!
s0 = cclock()
!
IF ( ionode ) THEN
!-------------------------------------------------------------------------------
! ... HEADER
!-------------------------------------------------------------------------------
!
CALL qexml_write_header( "CP", TRIM(version_number) )
!
!-------------------------------------------------------------------------------
! ... this flag is used to check if the file can be used for post-processing
!-------------------------------------------------------------------------------
!
CALL qexml_write_control( PP_CHECK_FLAG=.TRUE. )
!
!-------------------------------------------------------------------------------
! ... STATUS
!-------------------------------------------------------------------------------
!
CALL qexml_write_status_cp( nfi,simtime,"pico-seconds",TRIM(title), &
ekin, eht, esr, eself, epseu, enl, exc, vave, enthal, &
'Hartree' )
!
!-------------------------------------------------------------------------------
! ... CELL
!-------------------------------------------------------------------------------
!
a1 = a1 / alat
a2 = a2 / alat
a3 = a3 / alat
!
CALL recips( a1, a2, a3, b1, b2, b3 )
!
CALL qexml_write_cell( ibrav, celldm, alat, a1, a2, a3, b1, b2, b3, &
"Bohr","Bohr","2 pi / a", &
do_makov_payne, .FALSE., .FALSE. )
!
!-------------------------------------------------------------------------------
! ... IONS
!-------------------------------------------------------------------------------
!
CALL qexml_write_ions( nsp, nat, atm, ityp(ind_bck(:)), &
psfile, pseudo_dir, amass, 'a.m.u.', tau(:,ind_bck(:)), &
'Bohr', iforce(:,ind_bck(:)), dirname, 1.D0 )
!
!-------------------------------------------------------------------------------
! ... PLANE_WAVES
!-------------------------------------------------------------------------------
!
CALL qexml_write_planewaves( ecutwfc/e2, ecutwfc*dual/e2, ngw_g, gamma_only, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, ngm_g, &
dffts%nr1, dffts%nr2, dffts%nr3, ngms_g,&
dfftb%nr1, dfftb%nr2, dfftb%nr3, mill, .FALSE.,'Hartree' )
!
!-------------------------------------------------------------------------------
! ... SPIN
!-------------------------------------------------------------------------------
!
CALL qexml_write_spin( lsda, .FALSE., 1, .FALSE., .TRUE. )
!
!-------------------------------------------------------------------------------
! ... EXCHANGE_CORRELATION
!-------------------------------------------------------------------------------
!
dft_name = get_dft_name()
inlc = get_inlc()
!
CALL qexml_write_xc( DFT = dft_name, NSP = nsp, LDA_PLUS_U = lda_plus_u, &
HUBBARD_LMAX = Hubbard_lmax, &
HUBBARD_L = Hubbard_l, HUBBARD_U = Hubbard_U, &
INLC = inlc, VDW_TABLE_NAME = vdw_table_name, &
PSEUDO_DIR = pseudo_dir, DIRNAME = dirname, &
LLONDON = llondon, LONDON_S6 = scal6, &
LONDON_RCUT = lon_rcut, LXDM = lxdm, &
TS_VDW = ts_vdw, VDW_ISOLATED = vdw_isolated )
!
!-------------------------------------------------------------------------------
! ... OCCUPATIONS
!-------------------------------------------------------------------------------
!
CALL qexml_write_occ( LGAUSS = .FALSE., LTETRA = .FALSE., &
TFIXED_OCC = .TRUE., LSDA = lsda, NSTATES_UP = nupdwn_tot(1), &
NSTATES_DW = nupdwn_tot(2), INPUT_OCC = DBLE( ftmp ) )
!
!-------------------------------------------------------------------------------
! ... BRILLOUIN_ZONE
!-------------------------------------------------------------------------------
!
CALL qexml_write_bz( nk, xk, wk, k1, k2, k3, nk1, nk2, nk3, &
'2 pi / a',0.0_DP )
!
!-------------------------------------------------------------------------------
! ... PARALLELISM
!-------------------------------------------------------------------------------
!
!
CALL qexml_write_para( kunit, nproc, nproc_pool, nproc_image, &
ntask_groups, nproc_bgrp, nproc_ortho )
!
END IF
!
!-------------------------------------------------------------------------------
! ... CHARGE-DENSITY
!-------------------------------------------------------------------------------
!
IF (write_charge_density) then
!
rho_file_base = 'charge-density'
!
IF ( ionode ) THEN
CALL iotk_link( iunpun, "CHARGE-DENSITY", rho_file_base, &
CREATE = .FALSE., BINARY = .TRUE. )
END IF
!
rho_file_base = TRIM( dirname ) // '/' // TRIM( rho_file_base )
!
IF ( nspin == 1 ) THEN
!
CALL write_rho_xml( rho_file_base, rho(:,1), &
dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, &
dfftp%ipp, dfftp%npp, ionode, intra_bgrp_comm, inter_bgrp_comm )
!
ELSE IF ( nspin == 2 ) THEN
!
ALLOCATE( rhoaux( SIZE( rho, 1 ) ) )
!
rhoaux = rho(:,1) + rho(:,2)
!
CALL write_rho_xml( rho_file_base, rhoaux, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, &
dfftp%ipp, dfftp%npp, ionode, intra_bgrp_comm, inter_bgrp_comm )
!
rho_file_base = 'spin-polarization'
!
IF ( ionode ) &
CALL iotk_link( iunpun, "SPIN-POLARIZATION", rho_file_base, &
CREATE = .FALSE., BINARY = .TRUE. )
!
rho_file_base = TRIM( dirname ) // '/' // TRIM( rho_file_base )
!
rhoaux = rho(:,1) - rho(:,2)
!
CALL write_rho_xml( rho_file_base, rhoaux, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, &
dfftp%ipp, dfftp%npp, ionode, intra_bgrp_comm, inter_bgrp_comm )
!
DEALLOCATE( rhoaux )
!
END IF
!
END IF ! write_charge_density
!
!-------------------------------------------------------------------------------
! ... LDA+U OCCUPATIONS (compatibility with PWscf)
!-------------------------------------------------------------------------------
!
IF ( lda_plus_u ) THEN
!
IF ( ionode ) THEN
i = LEN_TRIM( dirname )
! ugly hack to remove .save from dirname
filename = dirname (1:i-4) // 'occup'
OPEN (UNIT=iunout,FILE=filename,FORM ='formatted',STATUS='unknown')
WRITE( iunout, * , iostat = ierr) ns
END IF
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
IF ( ierr/=0 ) CALL errore('cp_writefile', 'Writing ldaU ns', 1)
IF ( ionode ) THEN
CLOSE( UNIT = iunout, STATUS = 'KEEP' )
ENDIF
!
END IF
!
!-------------------------------------------------------------------------------
! ... TIMESTEPS
!-------------------------------------------------------------------------------
!
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
!
natomwfc = n_atom_wfc ( nat, ityp )
!
nelec = nelt
!
CALL qexml_write_bands_info( nk, natomwfc, &
nbnd_tot, nupdwn_tot(1),nupdwn_tot(2),&
nspin, nelec, nel(1), nel(2), &
"Hartree", "2 pi / a")
!
!-------------------------------------------------------------------------------
! ... EIGENVALUES
!-------------------------------------------------------------------------------
!
CALL qexml_write_bands_cp( nbnd_tot, nk, nspin, iupdwn, nupdwn, xk, wk, et, tksw, &
occ0, occm, "Hartree", "2 pi / a", iunout ,dirname )
!
!
CALL iotk_write_begin( iunpun, "EIGENVECTORS" )
!
CALL iotk_write_dat ( iunpun, "MAX_NUMBER_OF_GK-VECTORS", ngw_g )
!
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", ngw_g )
!
!
filename = TRIM( qexml_wfc_filename( ".", 'gkvectors', ik ) )
!
CALL iotk_link( iunpun, "GK-VECTORS", filename, CREATE = .FALSE., BINARY = .TRUE. )
!
filename = TRIM( qexml_wfc_filename( dirname, 'gkvectors', ik ) )
!
END IF
!
IF( .NOT. smallmem ) THEN
CALL write_gk( iunout, ik, filename )
END IF
!
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( qexml_wfc_filename( ".", 'evc', ik ) )
!
ELSE
!
filename = TRIM( qexml_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( qexml_wfc_filename( dirname, 'evc', ik ) )
!
ELSE
!
filename = TRIM( qexml_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 ), ngw_g, gamma_only,&
nbnd_tot, ig_l2g, ngw, filename, scalef, &
ionode, root_bgrp, intra_bgrp_comm, inter_bgrp_comm, intra_pool_comm )
!
END IF
!
IF( twfcollect ) THEN
!
! Save wave function at time t
!
IF ( ionode ) THEN
!
IF ( nspin == 1 ) THEN
!
filename = TRIM( qexml_wfc_filename( ".", 'evc0', ik ) )
!
ELSE
!
filename = TRIM( qexml_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( qexml_wfc_filename( dirname, 'evc0', ik ) )
!
ELSE
!
filename = TRIM( qexml_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 ), ngw_g, gamma_only, &
nbnd_, ig_l2g, ngw, filename, scalef, &
ionode, root_bgrp, intra_bgrp_comm, inter_bgrp_comm, intra_pool_comm )
!
! Save wave function at time t - dt
!
IF ( ionode ) THEN
!
IF ( nspin == 1 ) THEN
!
filename = TRIM( qexml_wfc_filename( ".", 'evcm', ik ) )
!
ELSE
!
filename = TRIM( qexml_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( qexml_wfc_filename( dirname, 'evcm', ik ) )
!
ELSE
!
filename = TRIM( qexml_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 ), ngw_g, gamma_only, &
nbnd_, ig_l2g, ngw, filename, scalef, &
ionode, root_bgrp, intra_bgrp_comm, inter_bgrp_comm, intra_pool_comm )
!
END IF
!
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( qexml_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 )
!=============================================================
! Lingzhu Kong
IF ( lwfpbe0nscf .or. lwfnscf ) THEN
OPEN(60,file='cp_lambda.dat',status='unknown',form='formatted')
DO j = 1, nudx
write(60, '(8f15.8)')(mrepl(i,j),i=1,nudx)
ENDDO
CLOSE(60)
ENDIF
!=============================================================
!
!
END IF
!
CALL collect_lambda( mrepl, lambdam(:,:,iss), descla(iss) )
!
IF ( ionode ) THEN
!
filename = TRIM( qexml_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( qexml_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" )
!
!-------------------------------------------------------------------------
! BS : Wannier centers
IF ( lwf ) THEN
!
IF ( ionode ) THEN
CALL iotk_write_begin( iunpun, "WANNIER_CENTERS" )
!
ALLOCATE(temp_vec(3))
!
DO iss = 1, nspin
!
ALLOCATE( wfc_temp(3,nupdwn(iss)) )
!
temp_vec=0.0_DP
wfc_temp=0.0_DP
!
j = 1 !wfc_temp count
DO i = iupdwn(iss), iupdwn(iss) + nupdwn(iss) -1
!
temp_vec(:) = MATMUL( ainv(:,:), wfc(:,i) )
!
temp_vec(:) = temp_vec(:) - floor (temp_vec(:))
!
temp_vec(:) = MATMUL( h(:,:), temp_vec(:) )
!
wfc_temp(:, j) = temp_vec(:)
j = j + 1
!
END DO
!
CALL iotk_write_dat( iunpun, "wanniercentres" // TRIM( iotk_index(iss)), &
& wfc_temp(1:3,1:nupdwn(iss)), COLUMNS=3 )
!
DEALLOCATE(wfc_temp)
!
ENDDO
!
DEALLOCATE(temp_vec)
!
CALL iotk_write_end( iunpun, "WANNIER_CENTERS" )
!
ENDIF
!
END IF
! BS : Wannier centers
!-------------------------------------------------------------------------
!
IF ( ionode ) THEN
!
CALL qexml_closefile( 'write', IERR=ierr)
!
ENDIF
!
call mp_barrier( world_comm )
!
IF( (.NOT. twfcollect) .AND. (my_bgrp_id == 0) ) THEN
!
tmp_dir_save = tmp_dir
tmp_dir = TRIM( qexml_restart_dirname( tmp_dir, prefix, ndw ) ) // '/'
tmp_dir = TRIM( qexml_kpoint_dirname( tmp_dir, 1 ) ) // '/'
!
iunwfc = 10
nwordwfc = SIZE( c02 )
!
CALL diropn ( iunwfc, 'wfc', 2*nwordwfc, exst )
CALL davcio ( c02, 2*nwordwfc, iunwfc, 1, +1 ) ! save wave funct
CALL davcio ( cm2, 2*nwordwfc, iunwfc, 2, +1 ) ! save wave funct
!
CLOSE( UNIT = iunwfc, STATUS = 'KEEP' )
tmp_dir = tmp_dir_save
!
END IF
!-------------------------------------------------------------------------------
! ... END RESTART SECTIONS
!-------------------------------------------------------------------------------
!
DEALLOCATE( ftmp )
DEALLOCATE( tau )
DEALLOCATE( ityp )
!
s1 = cclock()
!
IF ( ionode ) THEN
!
WRITE( stdout, &
'(3X,"restart file written in ",F8.3," sec.",/)' ) ( s1 - s0 )
!
END IF
#endif
!
RETURN
!
END SUBROUTINE cp_writefile
!
!------------------------------------------------------------------------
SUBROUTINE cp_readfile( ndr, 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, wfc, mat_z ) ! added wfc
!------------------------------------------------------------------------
!
USE control_flags, ONLY : gamma_only, force_pairing, iverbosity, twfcollect, lwf ! BS added lwf
USE io_files, ONLY : iunpun, xmlpun, iunwfc, nwordwfc, &
tmp_dir, diropn
USE run_info, ONLY : title
USE gvect, ONLY : ngm
USE gvecw, ONLY : ngw, ngw_g
USE electrons_base, ONLY : nspin, nbnd, nelt, nel, &
nupdwn, iupdwn, nudx
USE cell_base, ONLY : ibrav, alat, celldm, s_to_r, r_to_s
USE ions_base, ONLY : nsp, nat, na, atm, zv, &
sort_tau, ityp, ions_cofmass
USE gvect, ONLY : ig_l2g, mill
USE cp_main_variables, ONLY : nprint_nfi, descla
USE cp_interfaces, ONLY : distribute_lambda, distribute_zmat
USE mp, ONLY : mp_sum, mp_bcast
USE mp_global, ONLY : intra_image_comm, my_bgrp_id
USE mp_global, ONLY : root_bgrp, intra_bgrp_comm, inter_bgrp_comm, intra_pool_comm
USE parameters, ONLY : ntypx
USE constants, ONLY : eps8, angstrom_au, pi
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: ndr ! I/O unit number
LOGICAL, INTENT(IN) :: ascii !
INTEGER, INTENT(INOUT) :: nfi ! index of the current step
REAL(DP), INTENT(INOUT) :: simtime ! simulated time
REAL(DP), INTENT(INOUT) :: acc(:) !
INTEGER, INTENT(IN) :: nk ! number of kpoints
REAL(DP), INTENT(INOUT) :: xk(:,:) ! k-points coordinates
REAL(DP), INTENT(INOUT) :: wk(:) ! k-points weights
REAL(DP), INTENT(INOUT) :: ht(3,3) !
REAL(DP), INTENT(INOUT) :: htm(3,3) !
REAL(DP), INTENT(INOUT) :: htvel(3,3) !
REAL(DP), INTENT(INOUT) :: gvel(3,3) !
REAL(DP), INTENT(INOUT) :: xnhh0(3,3) !
REAL(DP), INTENT(INOUT) :: xnhhm(3,3) !
REAL(DP), INTENT(INOUT) :: vnhh(3,3) !
REAL(DP), INTENT(INOUT) :: taui(:,:) !
REAL(DP), INTENT(INOUT) :: cdmi(:) !
REAL(DP), INTENT(INOUT) :: stau0(:,:) !
REAL(DP), INTENT(INOUT) :: svel0(:,:) !
REAL(DP), INTENT(INOUT) :: staum(:,:) !
REAL(DP), INTENT(INOUT) :: svelm(:,:) !
REAL(DP), INTENT(INOUT) :: force(:,:) !
REAL(DP), INTENT(INOUT) :: xnhp0(:) !
REAL(DP), INTENT(INOUT) :: xnhpm(:) !
REAL(DP), INTENT(INOUT) :: vnhp(:) !
INTEGER, INTENT(INOUT) :: nhpcl !
INTEGER, INTENT(INOUT) :: nhpdim !
REAL(DP), INTENT(INOUT) :: occ0(:) ! occupations
REAL(DP), INTENT(INOUT) :: occm(:) !
REAL(DP), INTENT(INOUT) :: lambda0(:,:,:) !
REAL(DP), INTENT(INOUT) :: lambdam(:,:,:) !
REAL(DP), INTENT(INOUT) :: b1(3) !
REAL(DP), INTENT(INOUT) :: b2(3) !
REAL(DP), INTENT(INOUT) :: b3(3) !
REAL(DP), INTENT(INOUT) :: xnhe0 !
REAL(DP), INTENT(INOUT) :: xnhem !
REAL(DP), INTENT(INOUT) :: vnhe !
REAL(DP), INTENT(INOUT) :: ekincm !
COMPLEX(DP), INTENT(INOUT) :: c02(:,:) !
COMPLEX(DP), INTENT(INOUT) :: cm2(:,:) !
REAL(DP), INTENT(INOUT) :: wfc(:,:) ! BS
REAL(DP), OPTIONAL, INTENT(INOUT) :: mat_z(:,:,:) !
!