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quantum-espresso/GWW/simple/read_export.f90

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!-----------------------------------------------------------------------
subroutine read_export (pp_file,kunit,uspp_spsi, ascii, single_file, raw)
!-----------------------------------------------------------------------
!
use kinds, ONLY : DP
use pwcom
use control_flags, ONLY : gamma_only
use becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
! use symme, ONLY : nsym, s, invsym, sname, irt, ftau
! use symme, ONLY : nsym, s, invsym, irt, ftau
! use char, ONLY : sname
! sname is in symme which is now outside pwcom
use uspp, ONLY : nkb, vkb
use wavefunctions, ONLY : evc
use io_files, ONLY : prefix, iunwfc, nwordwfc, iunsat, nwordatwfc
use io_files, ONLY : pseudo_dir, psfile
use io_global, ONLY : ionode, stdout
USE ions_base, ONLY : atm, nat, ityp, tau, nsp
use mp_pools, ONLY : nproc_pool, my_pool_id, intra_pool_comm, inter_pool_comm
USE mp_world, ONLY : world_comm, nproc
use mp, ONLY : mp_sum, mp_max
use ldaU, ONLY : lda_plus_u
USE gvecw, ONLY : ecutwfc
USE cell_base, ONLY : bg
USE gvect, ONLY : ngm, ngm_g,g, gstart, ig_l2g, mill
! USE pwcom, ONLY : igk_k
USE cell_base, ONLY : tpiba2
USE uspp_init, ONLY : init_us_2
implicit none
CHARACTER(5), PARAMETER :: fmt_name="QEXPT"
CHARACTER(5), PARAMETER :: fmt_version="1.1.0"
integer, intent(in) :: kunit
character(80), intent(in) :: pp_file
logical, intent(in) :: uspp_spsi, ascii, single_file, raw
integer :: i, j, k, ig, ik, ibnd, na, ngg,ig_, ierr
integer, allocatable :: kisort(:)
real(DP) :: xyz(3), tmp(3)
integer :: npool, nkbl, nkl, nkr, npwx_g
integer :: ike, iks, npw_g, ispin, local_pw
integer, allocatable :: ngk_g( : )
integer, allocatable :: itmp_g( :, : )
real(DP),allocatable :: rtmp_g( :, : )
real(DP),allocatable :: rtmp_gg( : )
integer, allocatable :: itmp1( : )
integer, allocatable :: igwk( :, : )
integer, allocatable :: l2g_new( : )
integer, allocatable :: igk_l2g( :, : )
real(DP) :: wfc_scal
logical :: twf0, twfm
complex(DP), allocatable :: sevc (:,:)
CHARACTER(LEN=256) :: outdir
write(stdout,*) "nkstot=", nkstot
IF( nkstot > 0 ) THEN
IF( ( kunit < 1 ) .OR. ( MOD( nkstot, kunit ) /= 0 ) ) &
CALL errore( ' write_export ',' wrong kunit ', 1 )
IF( ( nproc_pool > nproc ) .OR. ( MOD( nproc, nproc_pool ) /= 0 ) ) &
CALL errore( ' write_export ',' nproc_pool ', 1 )
! find out the number of pools
npool = nproc / nproc_pool
! find out number of k points blocks
nkbl = nkstot / kunit
! k points per pool
nkl = kunit * ( nkbl / npool )
! find out the reminder
nkr = ( nkstot - nkl * npool ) / kunit
! Assign the reminder to the first nkr pools
IF( my_pool_id < nkr ) nkl = nkl + kunit
! find out the index of the first k point in this pool
iks = nkl * my_pool_id + 1
IF( my_pool_id >= nkr ) iks = iks + nkr * kunit
! find out the index of the last k point in this pool
ike = iks + nkl - 1
END IF
write(stdout,*) "after first init"
! find out the global number of G vectors: ngm_g
ngm_g = ngm
call mp_sum( ngm_g , intra_pool_comm)
! collect all G vectors across processors within the pools
! and compute their modules
!
allocate( itmp_g( 3, ngm_g ) )
allocate( rtmp_g( 3, ngm_g ) )
allocate( rtmp_gg( ngm_g ) )
itmp_g = 0
do ig = 1, ngm
itmp_g( 1, ig_l2g( ig ) ) = mill(1, ig )
itmp_g( 2, ig_l2g( ig ) ) = mill(2, ig )
itmp_g( 3, ig_l2g( ig ) ) = mill(3, ig )
end do
call mp_sum( itmp_g , intra_pool_comm)
!
! here we are in crystal units
rtmp_g(1:3,1:ngm_g) = REAL( itmp_g(1:3,1:ngm_g) )
!
! go to cartesian units (tpiba)
call cryst_to_cart( ngm_g, rtmp_g, bg , 1 )
!
! compute squared moduli
do ig = 1, ngm_g
rtmp_gg(ig) = rtmp_g(1,ig)**2 + rtmp_g(2,ig)**2 + rtmp_g(3,ig)**2
enddo
deallocate( rtmp_g )
! build the G+k array indexes
allocate ( igk_l2g ( npwx, nks ) )
allocate ( kisort( npwx ) )
do ik = 1, nks
kisort = 0
npw = npwx
call gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, kisort(1), g2kin)
!
! mapping between local and global G vector index, for this kpoint
!
DO ig = 1, npw
!
igk_l2g(ig,ik) = ig_l2g( kisort(ig) )
!
END DO
!
igk_l2g( npw+1 : npwx, ik ) = 0
!
ngk (ik) = npw
end do
deallocate (kisort)
! compute the global number of G+k vectors for each k point
allocate( ngk_g( nkstot ) )
ngk_g = 0
ngk_g( iks:ike ) = ngk( 1:nks )
CALL mp_sum( ngk_g,world_comm )
! compute the Maximum G vector index among all G+k and processors
npw_g = MAXVAL( igk_l2g(:,:) )
CALL mp_max( npw_g,world_comm )
! compute the Maximum number of G vector among all k points
npwx_g = MAXVAL( ngk_g( 1:nkstot ) )
deallocate(rtmp_gg)
allocate( igwk( npwx_g,nkstot ) )
write(stdout,*) "after g stuff"
! wfc grids
DO ik = 1, nkstot
igwk(:,ik) = 0
!
ALLOCATE( itmp1( npw_g ), STAT= ierr )
IF ( ierr/=0 ) CALL errore('pw_export','allocating itmp1', ABS(ierr) )
itmp1 = 0
!
IF( ik >= iks .AND. ik <= ike ) THEN
DO ig = 1, ngk( ik-iks+1 )
itmp1( igk_l2g( ig, ik-iks+1 ) ) = igk_l2g( ig, ik-iks+1 )
END DO
END IF
!
CALL mp_sum( itmp1 ,world_comm)
!
ngg = 0
DO ig = 1, npw_g
IF( itmp1( ig ) == ig ) THEN
ngg = ngg + 1
igwk( ngg , ik) = ig
END IF
END DO
IF( ngg /= ngk_g( ik ) ) THEN
WRITE( stdout,*) ' ik, ngg, ngk_g = ', ik, ngg, ngk_g( ik )
END IF
!
DEALLOCATE( itmp1 )
!
ENDDO
!
deallocate( itmp_g )
write(stdout,*)"after wfc waves"
#ifdef __MPI
call poolrecover (et, nbnd, nkstot, nks)
#endif
wfc_scal = 1.0d0
twf0 = .true.
twfm = .false.
do ik = 1, nkstot
local_pw = 0
IF( (ik >= iks) .AND. (ik <= ike) ) THEN
call davcio (evc, 2*nwordwfc, iunwfc, (ik-iks+1), - 1)
!IF ( lda_plus_u ) CALL davcio( swfcatom, nwordatwfc, iunsat, (ik-iks+1), -1 )
local_pw = ngk(ik-iks+1)
ENDIF
allocate(l2g_new(local_pw))
l2g_new = 0
do ig = 1, local_pw
ngg = igk_l2g(ig,ik-iks+1)
do ig_ = 1, ngk_g(ik)
if(ngg == igwk(ig_,ik)) then
l2g_new(ig) = ig_
exit
end if
end do
end do
ispin = isk( ik )
! WRITE(0,*) ' ### ', ik,nkstot,iks,ike,kunit,nproc,nproc_pool
deallocate(l2g_new)
end do
!
write(stdout,*) "after davcio"
! If specified and if USPP are used the wfcs S_psi are written
! | spsi_nk > = \hat S | psi_nk >
! where S is the overlap operator of US PP
!
IF ( uspp_spsi .AND. nkb > 0 ) THEN
ALLOCATE( sevc(npwx,nbnd), STAT=ierr )
IF (ierr/=0) CALL errore( ' read_export ',' Unable to allocate SEVC ', ABS(ierr) )
CALL allocate_bec_type (nkb,nbnd,becp)
do ik = 1, nkstot
local_pw = 0
IF( (ik >= iks) .AND. (ik <= ike) ) THEN
CALL gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, igk_k(1,ik), g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, (ik-iks+1), - 1)
CALL init_us_2(npw, igk_k(1,ik), xk(1, ik), vkb)
local_pw = ngk(ik-iks+1)
IF ( gamma_only ) THEN
if(nkb>0) CALL calbec ( ngk_g(ik), vkb, evc, becp )
ELSE
CALL calbec ( npw, vkb, evc, becp )
ENDIF
CALL s_psi(npwx, npw, nbnd, evc, sevc)
ENDIF
ALLOCATE(l2g_new(local_pw))
l2g_new = 0
DO ig = 1, local_pw
ngg = igk_l2g(ig,ik-iks+1)
DO ig_ = 1, ngk_g(ik)
IF(ngg == igwk(ig_,ik)) THEN
l2g_new(ig) = ig_
EXIT
ENDIF
ENDDO
ENDDO
ispin = isk( ik )
DEALLOCATE(l2g_new)
ENDDO
DEALLOCATE( sevc, STAT=ierr )
IF ( ierr/= 0 ) CALL errore('read_export','Unable to deallocate SEVC',ABS(ierr))
CALL deallocate_bec_type ( becp )
ENDIF
DEALLOCATE( igk_l2g )
DEALLOCATE( igwk )
DEALLOCATE ( ngk_g )
end subroutine read_export
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