mirror of https://gitlab.com/QEF/q-e.git
introducing exxbuff in order to using a buffer instead io routine.
Nicola Varini git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5013 c92efa57-630b-4861-b058-cf58834340f0
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PW/exx.f90
63
PW/exx.f90
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@ -18,7 +18,7 @@ module exx
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real (DP):: exxalfa=0.d0 ! 1 if exx, 0 elsewhere
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real (DP):: yukawa = 0.d0
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integer:: iunexx
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integer :: exx_nwordwfc
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integer :: exx_nwordwfc, ji
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!
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! variables defining the auxiliary k-point grid used in X BZ integration
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!
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@ -30,6 +30,7 @@ module exx
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real (DP), allocatable :: &
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x_occupation(:,:) ! x_occupation(nbnd,nks) the weight of
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! auxiliary functions in the density matrix
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complex (DP), allocatable :: exxbuff(:,:,:) !temporay buffer to store wfc
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!
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! let xk(:,ik) + xq(:,iq) = xkq(:,ikq) = S(isym)*xk(ik') + G
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!
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@ -380,8 +381,11 @@ contains
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allocate(psic_all(nxxs), temppsic_all(nxxs) )
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#endif
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allocate(present(nsym),rir(nrx1s*nrx2s*nrx3s,nsym))
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allocate(temppsic(nrxxs), psic(nrxxs), tempevc( npwx, nbnd ))
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allocate(temppsic(nrxxs), psic(nrxxs),tempevc( npwx, nbnd ))
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if( .not. allocated( exxbuff ) ) allocate( exxbuff( nrxxs, nkqs, nbnd ) )
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write(*,*) 'debug: exxbuff size=',size(exxbuff)
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exx_nwordwfc=2*nrxxs
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if (.not.exx_is_active()) then
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iunexx = find_free_unit()
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@ -467,7 +471,11 @@ contains
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if (index_sym(ikq) < 0 ) &
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call errore('exxinit','index_sym < 0 with gamma_only (!?)',1)
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CALL davcio(psic,exx_nwordwfc,iunexx,(ikq-1)*half_nbnd+h_ibnd,1)
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do ji=1, nrxxs
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exxbuff(ji,ikq,h_ibnd)=psic(ji)
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enddo
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!CALL davcio(psic,exx_nwordwfc,iunexx,(ikq-1)*half_nbnd+h_ibnd,1)
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end do
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end do
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else
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@ -489,13 +497,17 @@ contains
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psic(1:nrxxs) = temppsic(rir(1:nrxxs,isym))
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#endif
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if (index_sym(ikq) < 0 ) psic(1:nrxxs) = CONJG(psic(1:nrxxs))
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CALL davcio(psic,exx_nwordwfc,iunexx,(ikq-1)*nbnd+ibnd,1)
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do ji=1, nrxxs
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exxbuff(ji,ikq,ibnd)=psic(ji)
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enddo
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!CALL davcio(psic,exx_nwordwfc,iunexx,(ikq-1)*nbnd+ibnd,1)
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end do
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end do
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end if
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end do
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deallocate(temppsic, psic, tempevc)
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deallocate(temppsic, psic,tempevc)
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deallocate(present,rir)
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#ifdef __PARA
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deallocate(temppsic_all, psic_all)
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@ -508,6 +520,8 @@ contains
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call stop_clock ('exxinit')
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end subroutine exxinit
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!-----------------------------------------------------------------------
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@ -623,8 +637,13 @@ contains
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!
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!loads the phi from file
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!
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CALL davcio ( tempphic, exx_nwordwfc, iunexx, &
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(ikq-1)*half_nbnd+h_ibnd, -1 )
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do ji=1, nrxxs
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tempphic(ji)=exxbuff(ji,ikq,h_ibnd)
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enddo
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!CALL davcio ( tempphic, exx_nwordwfc, iunexx, &
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! (ikq-1)*half_nbnd+h_ibnd, -1 )
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!calculate rho in real space
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rhoc(:)=CONJG(tempphic(:))*temppsic(:) / omega
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!brings it to G-space
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@ -648,8 +667,12 @@ contains
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!
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!loads the phi from file
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!
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CALL davcio ( tempphic, exx_nwordwfc, iunexx, &
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(ikq-1)*nbnd+ibnd, -1 )
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do ji=1, nrxxs
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tempphic(ji)=exxbuff(ji,ikq,ibnd)
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enddo
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!CALL davcio ( tempphic, exx_nwordwfc, iunexx, &
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! (ikq-1)*nbnd+ibnd, -1 )
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!calculate rho in real space
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rhoc(:)=CONJG(tempphic(:))*temppsic(:) / omega
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!brings it to G-space
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@ -675,7 +698,7 @@ contains
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hpsi(1:npw,im)=hpsi(1:npw,im) - exxalfa*result(nls(igk(1:npw)))
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end do
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deallocate (tempphic, temppsic, result, rhoc, vc, fac )
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deallocate (tempphic,temppsic, result, rhoc, vc, fac )
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call stop_clock ('vexx')
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@ -853,8 +876,12 @@ contains
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!
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!loads the phi from file
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!
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CALL davcio (tempphic, exx_nwordwfc, iunexx, &
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(ikq-1)*half_nbnd+h_ibnd, -1 )
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do ji=1, nrxxs
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tempphic(ji)=exxbuff(ji,ikq,h_ibnd)
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enddo
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!CALL davcio (tempphic, exx_nwordwfc, iunexx, &
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! (ikq-1)*half_nbnd+h_ibnd, -1 )
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!calculate rho in real space
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rhoc(:)=CONJG(tempphic(:))*temppsic(:) / omega
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!brings it to G-space
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@ -877,8 +904,13 @@ contains
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!
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!loads the phi from file
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!
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CALL davcio (tempphic, exx_nwordwfc, iunexx, &
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(ikq-1)*nbnd+ibnd, -1 )
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do ji=1, nrxxs
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tempphic(ji)=exxbuff(ji,ikq,ibnd)
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enddo
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!CALL davcio (tempphic, exx_nwordwfc, iunexx, &
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! (ikq-1)*nbnd+ibnd, -1 )
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!calculate rho in real space
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rhoc(:)=CONJG(tempphic(:))*temppsic(:) / omega
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!brings it to G-space
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@ -1014,5 +1046,6 @@ contains
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return
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end function exx_divergence
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end module exx
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