mirror of https://gitlab.com/QEF/q-e.git
More explicit variable name and comments to clarify how to activate/deactivate
band parallelization inside h_psi and s_psi. Variable "use_bgrp_in_hpsi" should be actually moved in a more appropriate module, since it is related to how h_psi behaves, not strictly to the parallelization over bands git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12052 c92efa57-630b-4861-b058-cf58834340f0
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giannozz
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77c4735451
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253e497c21
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@ -25,7 +25,10 @@ MODULE mp_bands
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INTEGER :: my_bgrp_id = 0 ! index of my 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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LOGICAL :: tbgrp = .FALSE. ! logical flag. .TRUE. when nbgrp > 1
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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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@ -64,9 +67,10 @@ CONTAINS
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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 the logical flag tbgrp
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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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tbgrp = ( nbgrp > 1 )
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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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@ -1,5 +1,5 @@
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! Copyright (C) 2002-2009 Quantum ESPRESSO group
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! Copyright (C) 2002-2016 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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@ -21,12 +21,13 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
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! ... output:
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! ... hpsi H*psi
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!
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! --- bgrp parallelization allowed
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! --- Wrapper routine: performs bgrp parallelization on non-distributed bands
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! --- if suitable and required, calls old H\psi routine h_psi_
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!
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USE kinds, ONLY : DP
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USE noncollin_module, ONLY : npol
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USE funct, ONLY : exx_is_active
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USE mp_bands, ONLY : tbgrp, set_bgrp_indices, inter_bgrp_comm
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USE mp_bands, ONLY : use_bgrp_in_hpsi, set_bgrp_indices, inter_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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@ -39,19 +40,24 @@ SUBROUTINE h_psi( lda, n, m, psi, hpsi )
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!
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CALL start_clock( 'h_psi_bgrp' )
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! if exx_is_active bgrp parallelization is already used in exx routines that are part of Hpsi !
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! if m <= 1 there is nothing to distribute so we can avoid the communication step.
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! moreover if a band by band diagonalization (such as ParO for instance) is used it may
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! be useful/necessary to operate on different vectors independently.
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if (tbgrp .and. .not. exx_is_active() .and. m > 1) then
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hpsi(:,:) = (0.d0,0.d0)
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call set_bgrp_indices(m,m_start,m_end)
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if (m_end >= m_start) & !! at least one band in this band group
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call h_psi_( lda, n, m_end-m_start+1, psi(1,m_start), hpsi(1,m_start) )
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call mp_sum(hpsi,inter_bgrp_comm)
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else ! no one else to communicate with
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call h_psi_( lda, n, m, psi, hpsi )
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end if
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! band parallelization with non-distributed bands is performed if
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! 1. enabled (variable use_bgrp_in_hpsi must be set to .T.)
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! 2. exact exchange is not active (if it is, band parallelization is already
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! used in exx routines called by Hpsi)
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! 3. there is more than one band, otherwise there is nothing to parallelize
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!
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IF (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) THEN
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! use band parallelization here
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hpsi(:,:) = (0.d0,0.d0)
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CALL set_bgrp_indices(m,m_start,m_end)
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! Check if there at least one band in this band group
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IF (m_end >= m_start) &
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CALL h_psi_( lda, n, m_end-m_start+1, psi(1,m_start), hpsi(1,m_start) )
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CALL mp_sum(hpsi,inter_bgrp_comm)
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ELSE
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! don't use band parallelization here
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CALL h_psi_( lda, n, m, psi, hpsi )
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END IF
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CALL stop_clock( 'h_psi_bgrp' )
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RETURN
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001-2015 Quantum ESPRESSO group
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! Copyright (C) 2001-2016 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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@ -26,12 +26,14 @@ SUBROUTINE s_psi( lda, n, m, psi, spsi )
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!
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! ... spsi S*psi
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!
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! ... bgrp parallelization allowed
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! --- Wrapper routine: performs bgrp parallelization on non-distributed bands
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! --- if suitable and required, calls old S\psi routine s_psi_
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! --- See comments in h_psi.f90 about band parallelization
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!
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USE kinds, ONLY : DP
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USE noncollin_module, ONLY : npol
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USE funct, ONLY : exx_is_active
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USE mp_bands, ONLY : tbgrp, set_bgrp_indices, inter_bgrp_comm
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USE mp_bands, ONLY : use_bgrp_in_hpsi, set_bgrp_indices, inter_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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@ -44,19 +46,18 @@ SUBROUTINE s_psi( lda, n, m, psi, spsi )
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!
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CALL start_clock( 's_psi_bgrp' )
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! if exx_is_active bgrp parallelization is already used in exx routines that are part of Hpsi !
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! if m <= 1 there is nothing to distribute so we can avoid the communication step.
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! moreover if a band by band diagonalization (such as ParO for instance) is used it may
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! be useful/necessary to operate on different vectors independently.
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if (tbgrp .and. .not. exx_is_active() .and. m > 1) then
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spsi(:,:) = (0.d0,0.d0)
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call set_bgrp_indices(m,m_start,m_end)
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if (m_end >= m_start) & !! at least one band in this band group
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call s_psi_( lda, n, m_end-m_start+1, psi(1,m_start), spsi(1,m_start) )
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call mp_sum(spsi,inter_bgrp_comm)
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else ! no one else to communicate with
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call s_psi_( lda, n, m, psi, spsi )
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end if
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IF (use_bgrp_in_hpsi .AND. .NOT. exx_is_active() .AND. m > 1) THEN
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! use band parallelization here
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spsi(:,:) = (0.d0,0.d0)
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CALL set_bgrp_indices(m,m_start,m_end)
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! Check if there at least one band in this band group
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IF (m_end >= m_start) &
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CALL s_psi_( lda, n, m_end-m_start+1, psi(1,m_start), spsi(1,m_start) )
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CALL mp_sum(spsi,inter_bgrp_comm)
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ELSE
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! don't use band parallelization here
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CALL s_psi_( lda, n, m, psi, spsi )
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END IF
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CALL stop_clock( 's_psi_bgrp' )
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RETURN
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