mirror of https://gitlab.com/QEF/q-e.git
83 lines
2.5 KiB
Fortran
83 lines
2.5 KiB
Fortran
!
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! This routine reads a wavefunction in real space and transform it in Fourier space
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!
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! Not tested for the non-collinear case.
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!
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! Matteo Calandra
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!
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subroutine read_wfc_rspace_and_fwfft( evc , ik , lrec , iunit , n_plane_waves , igmap )
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use kinds, ONLY : DP
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use wvfct, ONLY : npwx, nbnd
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USE noncollin_module, ONLY : noncolin, npol, nspin_mag
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USE fft_base, ONLY : dffts
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USE scatter_mod, ONLY : scatter_grid
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USE fft_interfaces, ONLY : fwfft
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USE gvecs, ONLY : nls
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USE io_global, ONLY : ionode_id, ionode
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USE mp_pools, ONLY : inter_pool_comm
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USE mp, ONLY : mp_bcast
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IMPLICIT NONE
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INTEGER, INTENT (IN) :: ik ! k-point to read
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INTEGER, INTENT (IN) :: lrec ! length of the record
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INTEGER, INTENT (IN) :: n_plane_waves ! number of plane waves
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INTEGER, INTENT (IN) :: iunit ! input iunit from where to read
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INTEGER, INTENT (IN) :: igmap(npwx) ! index for the mapping of the g
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COMPLEX(DP), INTENT (OUT) :: evc(npol*npwx,nbnd) ! wavefunction in g space
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! internal
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INTEGER :: ibnd, ig, is
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COMPLEX(DP), ALLOCATABLE :: evc_r(:,:), dist_evc_r(:,:)
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allocate( evc_r( dffts%nnr, npol ) )
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allocate( dist_evc_r( dffts%nr1x*dffts%nr2x*dffts%nr3x , nspin_mag) )
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!
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! Fourier transform it in reciprocal space
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!
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do ibnd=1,nbnd
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!
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! read wfc in real space
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!
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#ifdef __MPI
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!
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! ... First task reads and broadcasts ddrho to all pools
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!
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IF ( ionode ) &
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CALL davcio (dist_evc_r, lrec, iunit, (ik-1)*nbnd+ibnd, - 1)
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CALL mp_bcast( dist_evc_r, ionode_id, inter_pool_comm )
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!
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! ... distributes ddrho between between the tasks of the pool
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!
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DO is = 1, nspin_mag
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!
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CALL scatter_grid ( dffts, dist_evc_r(:,is), evc_r(:,is) )
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!
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END DO
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!
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! call mp_bcast( evc_r, ionode_id, inter_pool_comm )
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#else
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CALL davcio (evc_r, lrec, iunit, (ik-1)*nbnd+ibnd, - 1)
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#endif
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call fwfft('Wave',evc_r(:,1),dffts)
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do ig = 1, n_plane_waves
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evc (ig,ibnd) = evc_r (nls (igmap (ig) ), 1 )
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enddo
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IF (noncolin) THEN
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CALL fwfft ('Wave', evc_r(:,2), dffts)
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DO ig = 1, n_plane_waves
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evc (ig+npwx,ibnd) = evc_r (nls(igmap(ig)),2)
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ENDDO
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ENDIF
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enddo
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deallocate( evc_r )
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deallocate( dist_evc_r )
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end subroutine read_wfc_rspace_and_fwfft
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