mirror of https://gitlab.com/QEF/q-e.git
Remove becp1_d
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@ -179,9 +179,6 @@ MODULE lrus
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! dpqq and dpqq_so: dipole moment of each Q multiplied by the fcoef factors
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!
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type (bec_type), ALLOCATABLE, TARGET :: becp1(:) ! nksq)
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#if defined(__CUDA)
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type (bec_type_d), ALLOCATABLE, TARGET :: becp1_d(:)
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#endif
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! becp1 contains < beta_n | psi_i >
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!
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REAL (DP), ALLOCATABLE :: bbg(:,:) ! nkb, nkb)
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@ -37,9 +37,6 @@ subroutine allocate_phq
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USE el_phon, ONLY : el_ph_mat, el_ph_mat_nc_mag, elph
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USE freq_ph, ONLY : polar, nfs
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USE lrus, ONLY : becp1, dpqq, dpqq_so
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#if defined(__CUDA)
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USE lrus, ONLY : becp1_d
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#endif
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USE qpoint, ONLY : nksq, eigqts, xk_col
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USE eqv, ONLY : dpsi, evq, vlocq, dmuxc, dvpsi
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USE lr_symm_base, ONLY : rtau
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@ -147,17 +144,10 @@ subroutine allocate_phq
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endif
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allocate (this_pcxpsi_is_on_file(nksq,3))
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this_pcxpsi_is_on_file(:,:)=.false.
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ALLOCATE (becp1(nksq))
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ALLOCATE (alphap(3,nksq))
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#if defined(__CUDA)
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ALLOCATE (becp1_d(nksq))
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#endif
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DO ik=1,nksq
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call allocate_bec_type ( nkb, nbnd, becp1(ik) )
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#if defined(__CUDA)
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CALL allocate_bec_type_gpu ( nkb, nbnd, becp1_d(ik) )
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#endif
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DO ipol=1,3
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call allocate_bec_type ( nkb, nbnd, alphap(ipol,ik) )
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ENDDO
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@ -31,9 +31,6 @@ subroutine deallocate_phq
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USE el_phon, ONLY : el_ph_mat, el_ph_mat_nc_mag
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USE freq_ph, ONLY : polar
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USE lrus, ONLY : int3, int3_nc, int3_paw, becp1, dpqq, dpqq_so
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#if defined(__CUDA)
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USE lrus, ONLY : becp1_d
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#endif
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USE lr_symm_base, ONLY : rtau
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USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, &
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vsgga, segni
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@ -132,14 +129,6 @@ subroutine deallocate_phq
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end do
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deallocate(becp1)
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end if
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#if defined(__CUDA)
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if(allocated(becp1_d)) then
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do ik=1,size(becp1_d)
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call deallocate_bec_type_gpu ( becp1_d(ik) )
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end do
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deallocate(becp1_d)
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end if
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#endif
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IF (ALLOCATED(alphapt)) THEN
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DO ik=1,nksq
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DO ipol=1,3
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@ -58,9 +58,6 @@ SUBROUTINE phq_init()
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kpq,g_kpq,igqg,xk_gamma, lrwfcr
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USE wannier_gw, ONLY : l_head
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USE lrus, ONLY : becp1, dpqq, dpqq_so
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#if defined(__CUDA)
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USE lrus, ONLY : becp1_d
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#endif
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USE qpoint, ONLY : xq, nksq, eigqts, ikks, ikqs
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USE qpoint_aux, ONLY : becpt, alphapt, ikmks
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USE eqv, ONLY : evq
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@ -192,14 +189,11 @@ SUBROUTINE phq_init()
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!
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#if defined(__CUDA)
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evc_d = evc
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!$acc host_data use_device(vkb)
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CALL calbec_gpu (npw, vkb(:,:), evc_d, becp1_d(ik) )
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!$acc end host_data
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CALL synchronize_bec_type_gpu( becp1_d(ik), becp1(ik), 'h')
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#else
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CALL calbec (npw, vkb, evc, becp1(ik) )
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#endif
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!$acc data present_or_copyin(evc)
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Call calbec( offload_type, npw, vkb, evc, bectmp )
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!$acc end data
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Call becupdate( offload_type, becp1, ik, nksq, bectmp )
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!
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! ... e') we compute the derivative of the becp term with respect to an
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! atomic displacement
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