mirror of https://gitlab.com/QEF/q-e.git
130 lines
4.7 KiB
Fortran
130 lines
4.7 KiB
Fortran
!
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! Copyright (C) 2013 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 mp_bands
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!----------------------------------------------------------------------------
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!
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USE mp, ONLY : mp_barrier, mp_bcast, mp_size, mp_rank, mp_comm_split
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USE parallel_include
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!
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IMPLICIT NONE
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SAVE
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!
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! ... Band groups (processors within a pool of bands)
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! ... Subdivision of pool group, used for parallelization over bands
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!
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INTEGER :: nbgrp = 1 ! number of band groups
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INTEGER :: nproc_bgrp = 1 ! number of processors within a band group
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INTEGER :: me_bgrp = 0 ! index of the processor within a band group
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INTEGER :: root_bgrp = 0 ! index of the root processor within a band group
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INTEGER :: my_bgrp_id = 0 ! index of my band group
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INTEGER :: root_bgrp_id = 0 ! index of root band group
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INTEGER :: inter_bgrp_comm = 0 ! inter band group communicator
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INTEGER :: intra_bgrp_comm = 0 ! intra band group communicator
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! Next variable is .T. if band parallelization is performed inside H\psi
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! and S\psi, .F. otherwise (band parallelization can be performed outside
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! H\psi and S\psi, though)
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LOGICAL :: use_bgrp_in_hpsi = .FALSE.
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!
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! ... "task" groups (for band parallelization of FFT)
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!
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INTEGER :: ntask_groups = 1 ! number of proc. in an orbital "task group"
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!
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! ... "nyfft" groups (to push FFT parallelization beyond the nz-planes limit)
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INTEGER :: nyfft = 1 ! number of y-fft groups. By default =1, i.e. y-ffts are done by a single proc
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!
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CONTAINS
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!
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!----------------------------------------------------------------------------
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SUBROUTINE mp_start_bands( nband_, ntg_, nyfft_, parent_comm )
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!---------------------------------------------------------------------------
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!
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! ... Divide processors (of the "parent_comm" group) into nband_ pools
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! ... Requires: nband_, read from command line
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! ... parent_comm, typically processors of a k-point pool
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! ... (intra_pool_comm)
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: nband_, parent_comm
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INTEGER, INTENT(IN), OPTIONAL :: ntg_, nyfft_
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!
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INTEGER :: parent_nproc = 1, parent_mype = 0
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!
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#if defined (__MPI)
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!
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parent_nproc = mp_size( parent_comm )
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parent_mype = mp_rank( parent_comm )
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!
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! ... nband_ must have been previously read from command line argument
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! ... by a call to routine get_command_line
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!
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nbgrp = nband_
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!
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IF ( nbgrp < 1 .OR. nbgrp > parent_nproc ) CALL errore( 'mp_start_bands',&
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'invalid number of band groups, out of range', 1 )
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IF ( MOD( parent_nproc, nbgrp ) /= 0 ) CALL errore( 'mp_start_bands', &
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'n. of band groups must be divisor of parent_nproc', 1 )
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!
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! set logical flag so that band parallelization in H\psi is allowed
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! (can be disabled before calling H\psi if not desired)
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!
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use_bgrp_in_hpsi = ( nbgrp > 1 )
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!
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! ... Set number of processors per band group
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!
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nproc_bgrp = parent_nproc / nbgrp
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!
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! ... set index of band group for this processor ( 0 : nbgrp - 1 )
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!
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my_bgrp_id = parent_mype / nproc_bgrp
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!
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! ... set index of processor within the image ( 0 : nproc_image - 1 )
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!
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me_bgrp = MOD( parent_mype, nproc_bgrp )
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!
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CALL mp_barrier( parent_comm )
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!
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! ... the intra_bgrp_comm communicator is created
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!
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CALL mp_comm_split( parent_comm, my_bgrp_id, parent_mype, intra_bgrp_comm )
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!
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CALL mp_barrier( parent_comm )
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!
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! ... the inter_bgrp_comm communicator is created
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!
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CALL mp_comm_split( parent_comm, me_bgrp, parent_mype, inter_bgrp_comm )
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!
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IF ( PRESENT(ntg_) ) THEN
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ntask_groups = ntg_
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END IF
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IF ( PRESENT(nyfft_) ) THEN
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nyfft = nyfft_
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END IF
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call errore('mp_bands',' nyfft value incompatible with nproc_bgrp ', MOD(nproc_bgrp, nyfft) )
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!
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#endif
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RETURN
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!
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END SUBROUTINE mp_start_bands
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!
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END MODULE mp_bands
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!
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!
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MODULE mp_bands_TDDFPT
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!
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! NB: These two variables used to be in mp_bands and are loaded from mp_global in TDDFPT
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! I think they would better stay in a TDDFPT specific module but leave them here not to
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! be too invasive on a code I don't know well. SdG
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!
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INTEGER :: ibnd_start = 0 ! starting band index used in bgrp parallelization
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INTEGER :: ibnd_end = 0 ! ending band index used in bgrp parallelization
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!
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END MODULE mp_bands_TDDFPT
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!
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