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Merge branch 'upflib_clean' into 'develop' 

Removal of spline interpolation

See merge request QEF/q-e!1702
This commit is contained in:
giannozz 2022-01-22 07:19:32 +00:00
parent d6ed1ba3a2 3f98637a46
commit 8b70e04dff
15 changed files with 92 additions and 352 deletions
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39
GWW/simple/commutator.f90
View File

@ -14,9 +14,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
USE klist, ONLY : ngk USE klist, ONLY : ngk
USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g
USE uspp, ONLY : nkb, indv, nhtol, nhtolm USE uspp, ONLY : nkb, indv, nhtol, nhtolm
USE uspp_data, ONLY : nqx, tab, tab_d2y, dq, spline_ps USE uspp_data, ONLY : nqx, tab, dq
USE m_gth, ONLY : mk_dffnl_gth
USE splinelib
USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
! !
@ -47,7 +45,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
real(DP), allocatable :: djl (:,:,:), ylm (:,:), q (:), gk (:,:) real(DP), allocatable :: djl (:,:,:), ylm (:,:), q (:), gk (:,:)
real(DP) :: qt real(DP) :: qt
complex(DP), allocatable :: sk (:) complex(DP), allocatable :: sk (:)
real(DP), allocatable :: xdata(:)
call start_clock('gen_beta1') call start_clock('gen_beta1')
@ -73,25 +70,10 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
call stop_clock('stres_us32') call stop_clock('stres_us32')
call start_clock('stres_us33') call start_clock('stres_us33')
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
do nt = 1, ntyp do nt = 1, ntyp
do nb = 1, upf(nt)%nbeta do nb = 1, upf(nt)%nbeta
if ( upf(nt)%is_gth ) then
call mk_dffnl_gth( nt, nb, npw_max, omega, tpiba, q, djl(1,nb,nt) )
cycle
endif
do ig = 1, npw_max do ig = 1, npw_max
qt = sqrt(q (ig)) * tpiba qt = sqrt(q (ig)) * tpiba
if (spline_ps) then
djl(ig,nb,nt) = splint_deriv(xdata, tab(:,nb,nt), &
tab_d2y(:,nb,nt), qt)
else
px = qt / dq - int (qt / dq) px = qt / dq - int (qt / dq)
ux = 1.d0 - px ux = 1.d0 - px
vx = 2.d0 - px vx = 2.d0 - px
@ -108,7 +90,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
else else
djl(ig,nb,nt) = 0.d0 ! Approximation djl(ig,nb,nt) = 0.d0 ! Approximation
endif endif
endif
enddo enddo
enddo enddo
enddo enddo
@ -156,7 +137,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
deallocate (sk) deallocate (sk)
deallocate (ylm) deallocate (ylm)
deallocate (djl) deallocate (djl)
if (spline_ps) deallocate(xdata)
return return
end subroutine gen_beta_simple end subroutine gen_beta_simple
@ -176,8 +156,7 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
USE klist, ONLY : ngk, igk_k USE klist, ONLY : ngk, igk_k
USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g
USE uspp, ONLY : nkb, indv, nhtol, nhtolm USE uspp, ONLY : nkb, indv, nhtol, nhtolm
USE uspp_data, ONLY : nqx, tab, tab_d2y, dq, spline_ps USE uspp_data, ONLY : nqx, tab, dq
USE splinelib
USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh
! !
implicit none implicit none
@ -200,7 +179,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
complex(DP) :: phase, pref complex(DP) :: phase, pref
integer :: iq integer :: iq
real(DP), allocatable :: xdata(:)
! !
! !
call start_clock('gen_beta2') call start_clock('gen_beta2')
@ -231,21 +209,10 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
q (ig) = sqrt ( q(ig) ) * tpiba q (ig) = sqrt ( q(ig) ) * tpiba
end do end do
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
do nt = 1, ntyp do nt = 1, ntyp
! calculate beta in G-space using an interpolation table ! calculate beta in G-space using an interpolation table
do nb = 1, upf(nt)%nbeta do nb = 1, upf(nt)%nbeta
do ig = 1, npw_max do ig = 1, npw_max
if (spline_ps) then
vkb0(ig,nb,nt) = splint(xdata, tab(:,nb,nt), &
tab_d2y(:,nb,nt), q(ig))
else
px = q (ig) / dq - int (q (ig) / dq) px = q (ig) / dq - int (q (ig) / dq)
ux = 1.d0 - px ux = 1.d0 - px
vx = 2.d0 - px vx = 2.d0 - px
@ -262,7 +229,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
else else
vkb0 (ig, nb, nt) = 0.d0 ! DEBUG vkb0 (ig, nb, nt) = 0.d0 ! DEBUG
endif endif
endif
enddo enddo
enddo enddo
enddo enddo
@ -308,7 +274,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
deallocate ( sk ) deallocate ( sk )
deallocate ( vkb0, dylm_u, gk ) deallocate ( vkb0, dylm_u, gk )
if (spline_ps) deallocate(xdata)
return return
end subroutine gen_beta_simple_2 end subroutine gen_beta_simple_2

19
GWW/simple/init_us_2_max.f90
View File

@ -23,9 +23,7 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
USE cell_base, ONLY : tpiba, omega USE cell_base, ONLY : tpiba, omega
USE constants, ONLY : tpi USE constants, ONLY : tpi
USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g
USE uspp_data, ONLY : nqx, dq, tab, tab_d2y, spline_ps USE uspp_data, ONLY : nqx, dq, tab
USE m_gth, ONLY : mk_ffnl_gth
USE splinelib
USE uspp, ONLY : nkb, nhtol, nhtolm, indv USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh USE uspp_param, ONLY : upf, lmaxkb, nhm, nh
USE io_global, ONLY : stdout USE io_global, ONLY : stdout
@ -46,7 +44,6 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
complex(DP) :: phase, pref complex(DP) :: phase, pref
complex(DP), allocatable :: sk(:) complex(DP), allocatable :: sk(:)
real(DP), allocatable :: xdata(:)
integer :: iq integer :: iq
! !
@ -77,24 +74,12 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
qg(ig) = sqrt(qg(ig))*tpiba qg(ig) = sqrt(qg(ig))*tpiba
enddo enddo
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q) ! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q)
jkb = 0 jkb = 0
do nt = 1, ntyp do nt = 1, ntyp
! calculate beta in G-space using an interpolation table f_l(q)=\int _0 ^\infty dr r^2 f_l(r) j_l(q.r) ! calculate beta in G-space using an interpolation table f_l(q)=\int _0 ^\infty dr r^2 f_l(r) j_l(q.r)
do nb = 1, upf(nt)%nbeta do nb = 1, upf(nt)%nbeta
if ( upf(nt)%is_gth ) then
call mk_ffnl_gth( nt, nb, npw_, omega, qg, vq )
else
do ig = 1, npw_ do ig = 1, npw_
if (spline_ps) then
vq(ig) = splint(xdata, tab(:,nb,nt), tab_d2y(:,nb,nt), qg(ig))
else
px = qg (ig) / dq - int (qg (ig) / dq) px = qg (ig) / dq - int (qg (ig) / dq)
ux = 1.d0 - px ux = 1.d0 - px
vx = 2.d0 - px vx = 2.d0 - px
@ -111,9 +96,7 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
else else
vq(ig) = 0.0 vq(ig) = 0.0
endif endif
endif
enddo enddo
endif
! add spherical harmonic part (Y_lm(q)*f_l(q)) ! add spherical harmonic part (Y_lm(q)*f_l(q))
do ih = 1, nh (nt) do ih = 1, nh (nt)
if (nb.eq.indv (ih, nt) ) then if (nb.eq.indv (ih, nt) ) then

1
PP/src/adduscore.f90
View File

@ -56,7 +56,6 @@ SUBROUTINE US_make_ae_charge(rho)
USE fft_base, ONLY : dfftp USE fft_base, ONLY : dfftp
USE fft_types, ONLY : fft_index_to_3d USE fft_types, ONLY : fft_index_to_3d
USE mp_global, ONLY : me_pool USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat, omega USE cell_base, ONLY : at, bg, alat, omega
USE io_global, ONLY : stdout, ionode USE io_global, ONLY : stdout, ionode

66
PP/src/pw2gw.f90
View File

@ -35,7 +35,6 @@ PROGRAM pw2gw
USE mp_images, ONLY : intra_image_comm USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : kunit USE mp_pools, ONLY : kunit
USE environment,ONLY : environment_start, environment_end USE environment,ONLY : environment_start, environment_end
USE uspp_data, ONLY : spline_ps
USE kinds, ONLY : DP USE kinds, ONLY : DP
! !
IMPLICIT NONE IMPLICIT NONE
@ -98,13 +97,9 @@ PROGRAM pw2gw
CALL mp_bcast( DeltaE, ionode_id, intra_image_comm ) CALL mp_bcast( DeltaE, ionode_id, intra_image_comm )
! !
spline_ps = .false.
CALL read_file CALL read_file
CALL openfil_pp CALL openfil_pp
! !
CALL mp_bcast(spline_ps, ionode_id, intra_image_comm)
#if defined __MPI #if defined __MPI
kunittmp = kunit kunittmp = kunit
#else #else
@ -158,7 +153,7 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
USE uspp_param, ONLY : upf, nh USE uspp_param, ONLY : upf, nh
USE uspp, ONLY : nhtol USE uspp, ONLY : nhtol
USE uspp_data, ONLY : tab, tab_d2y, spline_ps USE uspp_data, ONLY : tab
USE ions_base, ONLY : ntyp => nsp USE ions_base, ONLY : ntyp => nsp
USE klist, ONLY : ngk USE klist, ONLY : ngk
@ -194,8 +189,8 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
INTEGER, ALLOCATABLE :: igk_l2g(:) INTEGER, ALLOCATABLE :: igk_l2g(:)
INTEGER :: npol INTEGER :: npol
! !
REAL(kind=DP), ALLOCATABLE :: vkb0(:), djl(:), vec_tab(:), vec_tab_d2y(:) REAL(kind=DP), ALLOCATABLE :: vkb0(:), djl(:), vec_tab(:)
INTEGER :: nb, nt, size_tab, size_tab_d2y, ipw, l INTEGER :: nb, nt, size_tab, ipw, l
! !
! REAL(kind=DP) :: norma ! Variable needed only for DEBUG ! REAL(kind=DP) :: norma ! Variable needed only for DEBUG
! !
@ -485,19 +480,14 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
ALLOCATE(vkb0(1:npw)) ALLOCATE(vkb0(1:npw))
size_tab=size(tab,1) size_tab=size(tab,1)
size_tab_d2y=size(tab_d2y,1)
ALLOCATE(vec_tab(1:size_tab)) ALLOCATE(vec_tab(1:size_tab))
if(.not.allocated(vec_tab_d2y)) ALLOCATE(vec_tab_d2y(1:size_tab_d2y))
DO nt = 1, ntyp DO nt = 1, ntyp
DO nb = 1, upf(nt)%nbeta DO nb = 1, upf(nt)%nbeta
vkb0(:) = 0.0_dp vkb0(:) = 0.0_dp
vec_tab(:) = 0.0_dp
vec_tab_d2y(:) = 0.0_dp
vec_tab(:) = tab(:,nb,nt) vec_tab(:) = tab(:,nb,nt)
IF(spline_ps) vec_tab_d2y(:) = tab_d2y(:,nb,nt) CALL gen_us_vkb0(ik,npw,vkb0,size_tab,vec_tab)
CALL gen_us_vkb0(ik,npw,vkb0,size_tab,vec_tab,spline_ps,vec_tab_d2y)
WRITE(15,*) "---------------DEBUG-VKB0----------------------" WRITE(15,*) "---------------DEBUG-VKB0----------------------"
WRITE(15,*) "ik= ", ik WRITE(15,*) "ik= ", ik
WRITE(15,*) "nt= ", nt WRITE(15,*) "nt= ", nt
@ -511,7 +501,6 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
DEALLOCATE(vkb0) DEALLOCATE(vkb0)
DEALLOCATE(vec_tab) DEALLOCATE(vec_tab)
IF(allocated(vec_tab_d2y)) DEALLOCATE(vec_tab_d2y)
ENDDO ENDDO
!--------------------------- !---------------------------
@ -523,20 +512,14 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
ALLOCATE(djl(1:npw)) ALLOCATE(djl(1:npw))
size_tab=size(tab,1) size_tab=size(tab,1)
size_tab_d2y=size(tab_d2y,1)
ALLOCATE(vec_tab(1:size_tab)) ALLOCATE(vec_tab(1:size_tab))
IF(.not. allocated(vec_tab_d2y)) ALLOCATE(vec_tab_d2y(1:size_tab_d2y))
DO nt = 1, ntyp DO nt = 1, ntyp
DO nb = 1, upf(nt)%nbeta DO nb = 1, upf(nt)%nbeta
djl(:) = 0.0_dp djl(:) = 0.0_dp
vec_tab(:) = 0.0_dp
vec_tab_d2y(:) = 0.0_dp
vec_tab(:) = tab(:,nb,nt) vec_tab(:) = tab(:,nb,nt)
IF(spline_ps) vec_tab_d2y(:) = tab_d2y(:,nb,nt) CALL gen_us_djl(ik,npw,djl,size_tab,vec_tab)
CALL gen_us_djl(ik,npw,djl,size_tab,vec_tab,spline_ps,vec_tab_d2y)
! WRITE(0,*) "---------------DEBUG-----------------------" ! WRITE(0,*) "---------------DEBUG-----------------------"
! WRITE(0,*) "spline: ", spline_ps
! WRITE(0,*) "ik= ", ik ! WRITE(0,*) "ik= ", ik
! WRITE(0,*) "nt= ", nt ! WRITE(0,*) "nt= ", nt
! WRITE(0,*) "nb= ", nb ! WRITE(0,*) "nb= ", nb
@ -549,7 +532,6 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
DEALLOCATE(djl) DEALLOCATE(djl)
DEALLOCATE(vec_tab) DEALLOCATE(vec_tab)
IF(allocated(vec_tab_d2y)) DEALLOCATE(vec_tab_d2y)
ENDDO ENDDO
@ -1154,7 +1136,7 @@ SUBROUTINE diropn_gw (unit, filename, recl, exst, mpime, nd_nmbr_ )
END SUBROUTINE diropn_gw END SUBROUTINE diropn_gw
!---------------------------------------------------------------------- !----------------------------------------------------------------------
subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y) subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab)
!---------------------------------------------------------------------- !----------------------------------------------------------------------
! !
! Calculates the kleinman-bylander pseudopotentials with the ! Calculates the kleinman-bylander pseudopotentials with the
@ -1167,7 +1149,6 @@ subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y)
USE klist, ONLY : xk, igk_k USE klist, ONLY : xk, igk_k
USE gvect, ONLY : g USE gvect, ONLY : g
USE uspp_data, ONLY : nqx, dq USE uspp_data, ONLY : nqx, dq
USE splinelib, ONLY : splint_deriv
USE uspp_param, ONLY : upf USE uspp_param, ONLY : upf
! !
implicit none implicit none
@ -1176,8 +1157,6 @@ subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y)
real(DP), intent(inout) ::djl(1:npw) real(DP), intent(inout) ::djl(1:npw)
integer, intent(in) :: size_tab integer, intent(in) :: size_tab
real(DP), intent(in) :: vec_tab(1:size_tab) real(DP), intent(in) :: vec_tab(1:size_tab)
real(DP), intent(in) :: vec_tab_d2y(1:size_tab)
logical :: spline_ps
! !
integer :: i0, i1, i2, & integer :: i0, i1, i2, &
i3, ig i3, ig
@ -1186,7 +1165,6 @@ subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y)
complex(DP), allocatable :: sk (:) complex(DP), allocatable :: sk (:)
integer :: iq integer :: iq
real(DP), allocatable :: xdata(:)
real(DP) :: qt real(DP) :: qt
@ -1204,20 +1182,9 @@ subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y)
q (ig) = sqrt ( q(ig) ) * tpiba q (ig) = sqrt ( q(ig) ) * tpiba
end do end do
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
! calculate beta in G-space using an interpolation table ! calculate beta in G-space using an interpolation table
do ig = 1, npw do ig = 1, npw
qt = sqrt(q(ig)) * tpiba qt = sqrt(q(ig)) * tpiba
if (spline_ps) then
djl(ig) = splint_deriv(xdata, vec_tab(:), &
vec_tab_d2y(:), qt)
else
px = qt / dq - int (qt / dq) px = qt / dq - int (qt / dq)
ux = 1.d0 - px ux = 1.d0 - px
vx = 2.d0 - px vx = 2.d0 - px
@ -1230,17 +1197,15 @@ subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y)
vec_tab (i1) * (+vx*wx-px*wx-px*vx) / 2.d0 - & vec_tab (i1) * (+vx*wx-px*wx-px*vx) / 2.d0 - &
vec_tab (i2) * (+ux*wx-px*wx-px*ux) / 2.d0 + & vec_tab (i2) * (+ux*wx-px*wx-px*ux) / 2.d0 + &
vec_tab (i3) * (+ux*vx-px*vx-px*ux) / 6.d0 vec_tab (i3) * (+ux*vx-px*vx-px*ux) / 6.d0
endif
enddo enddo
deallocate (q) deallocate (q)
deallocate ( gk ) deallocate ( gk )
if (spline_ps) deallocate(xdata)
return return
end subroutine gen_us_djl end subroutine gen_us_djl
! !
!---------------------------------------------------------------------- !----------------------------------------------------------------------
subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y) subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab)
!---------------------------------------------------------------------- !----------------------------------------------------------------------
! !
! Calculates the kleinman-bylander pseudopotentials with the ! Calculates the kleinman-bylander pseudopotentials with the
@ -1253,7 +1218,6 @@ subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y)
USE klist, ONLY : xk, igk_k USE klist, ONLY : xk, igk_k
USE gvect, ONLY : g USE gvect, ONLY : g
USE uspp_data, ONLY : nqx, dq USE uspp_data, ONLY : nqx, dq
USE splinelib, ONLY : splint
USE uspp_param, ONLY : upf USE uspp_param, ONLY : upf
! !
implicit none implicit none
@ -1262,8 +1226,6 @@ subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y)
real(DP), intent(inout) ::vkb0(1:npw) real(DP), intent(inout) ::vkb0(1:npw)
integer, intent(in) :: size_tab integer, intent(in) :: size_tab
real(DP), intent(in) :: vec_tab(1:size_tab) real(DP), intent(in) :: vec_tab(1:size_tab)
real(DP), intent(in) :: vec_tab_d2y(1:size_tab)
logical :: spline_ps
! !
integer :: na, nt, nb, ikb,i0, i1, i2, & integer :: na, nt, nb, ikb,i0, i1, i2, &
i3, ig i3, ig
@ -1272,7 +1234,6 @@ subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y)
complex(DP), allocatable :: sk (:) complex(DP), allocatable :: sk (:)
integer :: iq integer :: iq
real(DP), allocatable :: xdata(:)
allocate ( gk(3,npw) ) allocate ( gk(3,npw) )
allocate ( q(npw) ) allocate ( q(npw) )
@ -1288,19 +1249,8 @@ subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y)
q (ig) = sqrt ( q(ig) ) * tpiba q (ig) = sqrt ( q(ig) ) * tpiba
end do end do
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
! calculate beta in G-space using an interpolation table ! calculate beta in G-space using an interpolation table
do ig = 1, npw do ig = 1, npw
if (spline_ps) then
vkb0(ig) = splint(xdata, vec_tab(:), &
vec_tab_d2y(:), q(ig))
else
px = q (ig) / dq - int (q (ig) / dq) px = q (ig) / dq - int (q (ig) / dq)
ux = 1.d0 - px ux = 1.d0 - px
vx = 2.d0 - px vx = 2.d0 - px
@ -1313,11 +1263,9 @@ subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y)
vec_tab (i1) * px * vx * wx / 2.d0 - & vec_tab (i1) * px * vx * wx / 2.d0 - &
vec_tab (i2) * px * ux * wx / 2.d0 + & vec_tab (i2) * px * ux * wx / 2.d0 + &
vec_tab (i3) * px * ux * vx / 6.d0 vec_tab (i3) * px * ux * vx / 6.d0
endif
enddo enddo
deallocate (q) deallocate (q)
deallocate ( gk ) deallocate ( gk )
if (spline_ps) deallocate(xdata)
return return
end subroutine gen_us_vkb0 end subroutine gen_us_vkb0

1
PW/src/clean_pw.f90
View File

@ -37,7 +37,6 @@ SUBROUTINE clean_pw( lflag )
USE symm_base, ONLY : irt USE symm_base, ONLY : irt
USE symme, ONLY : sym_rho_deallocate USE symme, ONLY : sym_rho_deallocate
USE wavefunctions, ONLY : evc, psic, psic_nc USE wavefunctions, ONLY : evc, psic, psic_nc
USE uspp_data, ONLY : qrad, tab, tab_at, tab_d2y, spline_ps
USE uspp, ONLY : deallocate_uspp USE uspp, ONLY : deallocate_uspp
USE uspp_data, ONLY : deallocate_uspp_data USE uspp_data, ONLY : deallocate_uspp_data
USE uspp_param, ONLY : upf USE uspp_param, ONLY : upf

14
PW/src/exx.f90
View File

@ -3784,9 +3784,8 @@ end associate
USE constants, ONLY : tpi USE constants, ONLY : tpi
USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g
USE wvfct, ONLY : npwx, nbnd USE wvfct, ONLY : npwx, nbnd
USE uspp_data, ONLY : nqx, dq, tab, tab_d2y, spline_ps USE uspp_data, ONLY : nqx, dq, tab
USE m_gth, ONLY : mk_ffnl_gth USE m_gth, ONLY : mk_ffnl_gth
USE splinelib
USE uspp, ONLY : nkb, nhtol, nhtolm, indv USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh USE uspp_param, ONLY : upf, lmaxkb, nhm, nh
USE becmod, ONLY : calbec USE becmod, ONLY : calbec
@ -3816,7 +3815,6 @@ end associate
COMPLEX(DP) :: phase, pref COMPLEX(DP) :: phase, pref
COMPLEX(DP), ALLOCATABLE :: sk(:) COMPLEX(DP), ALLOCATABLE :: sk(:)
! !
REAL(DP), ALLOCATABLE :: xdata(:)
INTEGER :: iq INTEGER :: iq
INTEGER :: istart, iend INTEGER :: istart, iend
! !
@ -3849,12 +3847,6 @@ end associate
qg(ig) = SQRT(qg(ig))*tpiba qg(ig) = SQRT(qg(ig))*tpiba
ENDDO ENDDO
! !
IF (spline_ps) THEN
ALLOCATE( xdata(nqx) )
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
ENDIF
! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q) ! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q)
jkb = 0 jkb = 0
! !
@ -3866,9 +3858,6 @@ end associate
CALL mk_ffnl_gth( nt, nb, npw_, omega, qg, vq ) CALL mk_ffnl_gth( nt, nb, npw_, omega, qg, vq )
ELSE ELSE
DO ig = 1, npw_ DO ig = 1, npw_
IF (spline_ps) THEN
vq(ig) = splint(xdata, tab(:,nb,nt), tab_d2y(:,nb,nt), qg(ig))
ELSE
px = qg (ig) / dq - INT(qg (ig) / dq) px = qg (ig) / dq - INT(qg (ig) / dq)
ux = 1.d0 - px ux = 1.d0 - px
vx = 2.d0 - px vx = 2.d0 - px
@ -3881,7 +3870,6 @@ end associate
tab (i1, nb, nt) * px * vx * wx / 2.d0 - & tab (i1, nb, nt) * px * vx * wx / 2.d0 - &
tab (i2, nb, nt) * px * ux * wx / 2.d0 + & tab (i2, nb, nt) * px * ux * wx / 2.d0 + &
tab (i3, nb, nt) * px * ux * vx / 6.d0 tab (i3, nb, nt) * px * ux * vx / 6.d0
ENDIF
ENDDO ENDDO
ENDIF ENDIF
! !

41
upflib/gen_us_dj.f90
View File

@ -17,9 +17,8 @@ SUBROUTINE gen_us_dj_base &
USE upf_kinds, ONLY: dp USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi USE upf_const, ONLY: tpi
USE uspp, ONLY: nkb, indv, nhtol, nhtolm USE uspp, ONLY: nkb, indv, nhtol, nhtolm
USE uspp_data, ONLY: nqx, tab, tab_d2y, dq, spline_ps USE uspp_data, ONLY: nqx, tab, dq
USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh
USE splinelib
! !
IMPLICIT NONE IMPLICIT NONE
! !
@ -79,7 +78,6 @@ SUBROUTINE gen_us_dj_base &
REAL(DP), ALLOCATABLE :: djl(:,:,:), ylm(:,:), q(:), gk(:,:) REAL(DP), ALLOCATABLE :: djl(:,:,:), ylm(:,:), q(:), gk(:,:)
REAL(DP) :: qt REAL(DP) :: qt
COMPLEX(DP), ALLOCATABLE :: sk(:) COMPLEX(DP), ALLOCATABLE :: sk(:)
REAL(DP), ALLOCATABLE :: xdata(:)
! !
IF (nkb == 0) RETURN IF (nkb == 0) RETURN
! !
@ -104,35 +102,23 @@ SUBROUTINE gen_us_dj_base &
CALL stop_clock( 'stres_us32' ) CALL stop_clock( 'stres_us32' )
CALL start_clock( 'stres_us33' ) CALL start_clock( 'stres_us33' )
! !
IF (spline_ps) THEN
ALLOCATE( xdata(nqx) )
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
ENDIF
!
DO nt = 1, ntyp DO nt = 1, ntyp
DO nb = 1, upf(nt)%nbeta DO nb = 1, upf(nt)%nbeta
! !
DO ig = 1, npw DO ig = 1, npw
qt = SQRT(q (ig)) * tpiba qt = SQRT(q (ig)) * tpiba
IF (spline_ps) THEN px = qt / dq - INT(qt/dq)
djl(ig,nb,nt) = splint_deriv(xdata, tab(:,nb,nt), & ux = 1.d0 - px
tab_d2y(:,nb,nt), qt) vx = 2.d0 - px
ELSE wx = 3.d0 - px
px = qt / dq - INT(qt/dq) i0 = qt / dq + 1
ux = 1.d0 - px i1 = i0 + 1
vx = 2.d0 - px i2 = i0 + 2
wx = 3.d0 - px i3 = i0 + 3
i0 = qt / dq + 1 djl(ig,nb,nt) = ( tab(i0, nb, nt) * (-vx*wx-ux*wx-ux*vx)/6.d0 + &
i1 = i0 + 1 tab(i1, nb, nt) * (+vx*wx-px*wx-px*vx)/2.d0 - &
i2 = i0 + 2 tab(i2, nb, nt) * (+ux*wx-px*wx-px*ux)/2.d0 + &
i3 = i0 + 3 tab(i3, nb, nt) * (+ux*vx-px*vx-px*ux)/6.d0 )/dq
djl(ig,nb,nt) = ( tab(i0, nb, nt) * (-vx*wx-ux*wx-ux*vx)/6.d0 + &
tab(i1, nb, nt) * (+vx*wx-px*wx-px*vx)/2.d0 - &
tab(i2, nb, nt) * (+ux*wx-px*wx-px*ux)/2.d0 + &
tab(i3, nb, nt) * (+ux*vx-px*vx-px*ux)/6.d0 )/dq
ENDIF
ENDDO ENDDO
! !
ENDDO ENDDO
@ -183,7 +169,6 @@ SUBROUTINE gen_us_dj_base &
DEALLOCATE( sk ) DEALLOCATE( sk )
DEALLOCATE( ylm ) DEALLOCATE( ylm )
DEALLOCATE( djl ) DEALLOCATE( djl )
IF (spline_ps) DEALLOCATE( xdata )
! !
RETURN RETURN
! !

35
upflib/gen_us_dj_gpu.f90
View File

@ -20,8 +20,7 @@ SUBROUTINE gen_us_dj_gpu_ &
USE upf_kinds, ONLY: dp USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi USE upf_const, ONLY: tpi
USE uspp, ONLY: nkb, indv_d, nhtol_d, nhtolm_d USE uspp, ONLY: nkb, indv_d, nhtol_d, nhtolm_d
USE uspp_data, ONLY: nqx, tab, tab_d2y, tab_d, dq, spline_ps USE uspp_data, ONLY: nqx, tab, tab_d, dq
USE splinelib
USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh, nhm USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh, nhm
USE device_fbuff_m, ONLY: dev_buf USE device_fbuff_m, ONLY: dev_buf
! !
@ -70,8 +69,6 @@ SUBROUTINE gen_us_dj_gpu_ &
REAL(DP) :: px, ux, vx, wx, arg, u_ipol, xk1, xk2, xk3, qt REAL(DP) :: px, ux, vx, wx, arg, u_ipol, xk1, xk2, xk3, qt
COMPLEX(DP) :: pref COMPLEX(DP) :: pref
INTEGER, ALLOCATABLE :: ityp_d(:), ih_d(:), na_d(:), nas_d(:) INTEGER, ALLOCATABLE :: ityp_d(:), ih_d(:), na_d(:), nas_d(:)
REAL(DP), ALLOCATABLE :: q(:), djl(:,:,:), ylm(:,:)
REAL(DP), ALLOCATABLE :: xdata(:)
! !
REAL(DP), POINTER :: gk_d(:,:), djl_d(:,:,:), ylm_d(:,:) REAL(DP), POINTER :: gk_d(:,:), djl_d(:,:,:), ylm_d(:,:)
REAL(DP), ALLOCATABLE :: q_d(:), tau_d(:,:) REAL(DP), ALLOCATABLE :: q_d(:), tau_d(:,:)
@ -106,30 +103,7 @@ SUBROUTINE gen_us_dj_gpu_ &
! !
CALL ylmr2_gpu( (lmaxkb+1)**2, npw, gk_d, q_d, ylm_d ) CALL ylmr2_gpu( (lmaxkb+1)**2, npw, gk_d, q_d, ylm_d )
! !
IF ( spline_ps ) THEN DO nt = 1, ntyp
ALLOCATE( q(npw), xdata(nqx), djl(npw,nbetam,ntyp) )
q = q_d
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
!
DO nt = 1, ntyp
! calculate beta in G-space using an interpolation table
DO nb = 1, upf(nt)%nbeta
DO ig = 1, npw
qt = SQRT(q(ig)) * tpiba
djl(ig,nb,nt) = splint_deriv( xdata, tab(:,nb,nt), &
tab_d2y(:,nb,nt), qt )
ENDDO
ENDDO
ENDDO
djl_d = djl
!
DEALLOCATE( q, xdata, djl )
!
ELSE
!
DO nt = 1, ntyp
nbm = upf(nt)%nbeta nbm = upf(nt)%nbeta
!$cuf kernel do (2) <<<*,*>>> !$cuf kernel do (2) <<<*,*>>>
DO nb = 1, nbm DO nb = 1, nbm
@ -149,9 +123,7 @@ SUBROUTINE gen_us_dj_gpu_ &
tab_d(i3,nb,nt) * (+ux*vx-px*vx-px*ux)/6._DP)/dq tab_d(i3,nb,nt) * (+ux*vx-px*vx-px*ux)/6._DP)/dq
ENDDO ENDDO
ENDDO ENDDO
ENDDO ENDDO
!
ENDIF
! !
DEALLOCATE( q_d ) DEALLOCATE( q_d )
! !
@ -199,7 +171,6 @@ SUBROUTINE gen_us_dj_gpu_ &
ENDDO ENDDO
ENDDO ENDDO
! !
! !
DEALLOCATE( phase_d ) DEALLOCATE( phase_d )
! !

41
upflib/gen_us_dy.f90
View File

@ -17,9 +17,8 @@ SUBROUTINE gen_us_dy_base &
USE upf_kinds, ONLY: dp USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi USE upf_const, ONLY: tpi
USE uspp, ONLY: nkb, indv, nhtol, nhtolm USE uspp, ONLY: nkb, indv, nhtol, nhtolm
USE uspp_data, ONLY: nqx, tab, tab_d2y, dq, spline_ps USE uspp_data, ONLY: nqx, tab, dq
USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh
USE splinelib
! !
IMPLICIT NONE IMPLICIT NONE
! !
@ -75,7 +74,6 @@ SUBROUTINE gen_us_dy_base &
COMPLEX(DP) :: phase, pref COMPLEX(DP) :: phase, pref
! !
INTEGER :: iq INTEGER :: iq
REAL(DP), ALLOCATABLE :: xdata(:)
! !
dvkb(:,:) = (0.d0, 0.d0) dvkb(:,:) = (0.d0, 0.d0)
IF (lmaxkb <= 0) RETURN IF (lmaxkb <= 0) RETURN
@ -103,34 +101,22 @@ SUBROUTINE gen_us_dy_base &
q(ig) = SQRT(q(ig)) * tpiba q(ig) = SQRT(q(ig)) * tpiba
ENDDO ENDDO
! !
IF ( spline_ps ) THEN
ALLOCATE( xdata(nqx) )
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
ENDIF
!
DO nt = 1, ntyp DO nt = 1, ntyp
! calculate beta in G-space using an interpolation table ! calculate beta in G-space using an interpolation table
DO nb = 1, upf(nt)%nbeta DO nb = 1, upf(nt)%nbeta
DO ig = 1, npw DO ig = 1, npw
IF ( spline_ps ) THEN px = q(ig)/dq - INT(q(ig)/dq)
vkb0(ig,nb,nt) = splint( xdata, tab(:,nb,nt), & ux = 1.d0 - px
tab_d2y(:,nb,nt), q(ig) ) vx = 2.d0 - px
ELSE wx = 3.d0 - px
px = q(ig)/dq - INT(q(ig)/dq) i0 = q(ig)/dq + 1
ux = 1.d0 - px i1 = i0 + 1
vx = 2.d0 - px i2 = i0 + 2
wx = 3.d0 - px i3 = i0 + 3
i0 = q(ig)/dq + 1 vkb0(ig, nb, nt) = tab(i0, nb, nt) * ux * vx * wx / 6.d0 + &
i1 = i0 + 1 tab(i1, nb, nt) * px * vx * wx / 2.d0 - &
i2 = i0 + 2 tab(i2, nb, nt) * px * ux * wx / 2.d0 + &
i3 = i0 + 3 tab(i3, nb, nt) * px * ux * vx / 6.d0
vkb0(ig, nb, nt) = tab(i0, nb, nt) * ux * vx * wx / 6.d0 + &
tab(i1, nb, nt) * px * vx * wx / 2.d0 - &
tab(i2, nb, nt) * px * ux * wx / 2.d0 + &
tab(i3, nb, nt) * px * ux * vx / 6.d0
ENDIF
ENDDO ENDDO
ENDDO ENDDO
ENDDO ENDDO
@ -173,7 +159,6 @@ SUBROUTINE gen_us_dy_base &
! !
DEALLOCATE( sk ) DEALLOCATE( sk )
DEALLOCATE( vkb0, dylm_u, gk ) DEALLOCATE( vkb0, dylm_u, gk )
IF (spline_ps) DEALLOCATE( xdata )
! !
RETURN RETURN
! !

46
upflib/gen_us_dy_gpu.f90
View File

@ -19,8 +19,7 @@ SUBROUTINE gen_us_dy_gpu_ ( npw, npwx, igk_d, xk, nat, tau, ityp, ntyp, &
USE upf_kinds, ONLY: dp USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi USE upf_const, ONLY: tpi
USE uspp, ONLY: nkb, indv_d, nhtol_d, nhtolm_d USE uspp, ONLY: nkb, indv_d, nhtol_d, nhtolm_d
USE uspp_data, ONLY: nqx, tab, tab_d2y, tab_d, dq, spline_ps USE uspp_data, ONLY: nqx, tab, tab_d, dq
USE splinelib
USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh, nhm USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh, nhm
USE device_fbuff_m, ONLY: dev_buf USE device_fbuff_m, ONLY: dev_buf
! !
@ -72,11 +71,11 @@ SUBROUTINE gen_us_dy_gpu_ ( npw, npwx, igk_d, xk, nat, tau, ityp, ntyp, &
! !
INTEGER, ALLOCATABLE :: ityp_d(:), ih_d(:), na_d(:), nas_d(:) INTEGER, ALLOCATABLE :: ityp_d(:), ih_d(:), na_d(:), nas_d(:)
! !
REAL(DP), ALLOCATABLE :: q(:), vkb0(:,:,:), dylm(:,:) REAL(DP), ALLOCATABLE :: q(:), dylm(:,:)
REAL(DP), ALLOCATABLE :: xdata(:), tau_d(:,:), q_d(:)
! !
REAL(DP), POINTER :: gk_d(:,:) REAL(DP), POINTER :: gk_d(:,:)
REAL(DP), POINTER :: vkb0_d(:,:,:), dylm_u_d(:,:), dylm_d(:,:,:) REAL(DP), POINTER :: vkb0_d(:,:,:), dylm_u_d(:,:), dylm_d(:,:,:)
REAL(DP), ALLOCATABLE :: q_d(:), tau_d(:,:)
! dylm = d Y_lm/dr_i in cartesian axes ! dylm = d Y_lm/dr_i in cartesian axes
! dylm_u as above projected on u ! dylm_u as above projected on u
COMPLEX(DP), ALLOCATABLE :: phase_d(:), sk_d(:,:) COMPLEX(DP), ALLOCATABLE :: phase_d(:), sk_d(:,:)
@ -140,35 +139,10 @@ SUBROUTINE gen_us_dy_gpu_ ( npw, npwx, igk_d, xk, nat, tau, ityp, ntyp, &
ENDDO ENDDO
! !
! !
IF ( spline_ps ) THEN DO nt = 1, ntyp
! nbm = upf(nt)%nbeta
! AF: using splint_eq ?? !$cuf kernel do (2) <<<*,*>>>
! DO nb = 1, nbm
ALLOCATE( q(npw), xdata(nqx), vkb0(npw,nbetam,ntyp) )
q = q_d
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
!
DO nt = 1, ntyp
! calculate beta in G-space using an interpolation table
DO nb = 1, upf(nt)%nbeta
DO ig = 1, npw
vkb0(ig,nb,nt) = splint( xdata, tab(:,nb,nt), &
tab_d2y(:,nb,nt), q(ig) )
ENDDO
ENDDO
ENDDO
vkb0_d = vkb0
!
DEALLOCATE( q, xdata, vkb0 )
!
ELSE
!
DO nt = 1, ntyp
nbm = upf(nt)%nbeta
!$cuf kernel do (2) <<<*,*>>>
DO nb = 1, nbm
DO ig = 1, npw DO ig = 1, npw
px = q_d(ig)/dq - DBLE(INT(q_d(ig)/dq)) px = q_d(ig)/dq - DBLE(INT(q_d(ig)/dq))
ux = 1._DP - px ux = 1._DP - px
@ -182,11 +156,9 @@ SUBROUTINE gen_us_dy_gpu_ ( npw, npwx, igk_d, xk, nat, tau, ityp, ntyp, &
tab_d(i1,nb,nt) * px * vx * wx / 2._DP - & tab_d(i1,nb,nt) * px * vx * wx / 2._DP - &
tab_d(i2,nb,nt) * px * ux * wx / 2._DP + & tab_d(i2,nb,nt) * px * ux * wx / 2._DP + &
tab_d(i3,nb,nt) * px * ux * vx / 6._DP tab_d(i3,nb,nt) * px * ux * vx / 6._DP
ENDDO ENDDO
ENDDO
ENDDO ENDDO
! ENDDO
ENDIF
! !
DEALLOCATE( q_d ) DEALLOCATE( q_d )
! !

27
upflib/init_tab_beta.f90
View File

@ -15,9 +15,8 @@ SUBROUTINE init_tab_beta ( omega, intra_bgrp_comm )
USE upf_const, ONLY : fpi USE upf_const, ONLY : fpi
USE atom, ONLY : rgrid USE atom, ONLY : rgrid
USE uspp_param, ONLY : upf, lmaxq, nbetam, nsp USE uspp_param, ONLY : upf, lmaxq, nbetam, nsp
USE uspp_data, ONLY : nqx, dq, tab, tab_d2y, spline_ps, tab_d, tab_d2y_d USE uspp_data, ONLY : nqx, dq, tab, tab_d
USE mp, ONLY : mp_sum USE mp, ONLY : mp_sum
USE splinelib, ONLY : spline
USE m_gth, ONLY : mk_ffnl_gth USE m_gth, ONLY : mk_ffnl_gth
! !
IMPLICIT NONE IMPLICIT NONE
@ -32,8 +31,6 @@ SUBROUTINE init_tab_beta ( omega, intra_bgrp_comm )
! the prefactor of the Q functions ! the prefactor of the Q functions
real(DP) :: vqint, d1 real(DP) :: vqint, d1
! !
real(DP), allocatable :: xdata(:)
! work space for spline
REAL(dp), allocatable :: aux (:) REAL(dp), allocatable :: aux (:)
! work space ! work space
REAL(dp), allocatable :: besr(:) REAL(dp), allocatable :: besr(:)
@ -68,30 +65,10 @@ SUBROUTINE init_tab_beta ( omega, intra_bgrp_comm )
! !
call mp_sum( tab, intra_bgrp_comm ) call mp_sum( tab, intra_bgrp_comm )
! !
! initialize spline interpolation
!
if (spline_ps) then
allocate( xdata(nqx) )
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
do nt = 1, nsp
do nb = 1, upf(nt)%nbeta
d1 = (tab(2,nb,nt) - tab(1,nb,nt)) / dq
call spline(xdata, tab(:,nb,nt), 0.d0, d1, tab_d2y(:,nb,nt))
enddo
enddo
deallocate(xdata)
!
endif
!
! update GPU memory (taking care of zero-dim allocations) ! update GPU memory (taking care of zero-dim allocations)
! !
#if defined __CUDA #if defined __CUDA
if ( nbetam > 0 ) then if ( nbetam > 0 ) tab_d=tab
tab_d=tab
if (spline_ps) tab_d2y_d=tab_d2y
endif
#endif #endif
! !
END SUBROUTINE init_tab_beta END SUBROUTINE init_tab_beta

2
upflib/init_us_1.f90
View File

@ -306,7 +306,7 @@ subroutine init_us_1( nat, ityp, omega, ngm, g, gg, intra_bgrp_comm )
end do end do
end if end if
! !
! fill interpolation table tab (and tab_d2y for spline interpolation) ! fill interpolation table tab
! !
CALL init_tab_beta ( omega, intra_bgrp_comm ) CALL init_tab_beta ( omega, intra_bgrp_comm )
! !

46
upflib/init_us_2_base.f90
View File

@ -15,8 +15,7 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
! !
USE upf_kinds, ONLY : DP USE upf_kinds, ONLY : DP
USE upf_const, ONLY : tpi USE upf_const, ONLY : tpi
USE uspp_data, ONLY : nqx, dq, tab, tab_d2y, spline_ps USE uspp_data, ONLY : nqx, dq, tab
USE splinelib
USE uspp, ONLY : nkb, nhtol, nhtolm, indv USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh, nsp USE uspp_param, ONLY : upf, lmaxkb, nhm, nh, nsp
! !
@ -59,7 +58,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
REAL(DP) :: px, ux, vx, wx, arg REAL(DP) :: px, ux, vx, wx, arg
COMPLEX(DP) :: phase, pref COMPLEX(DP) :: phase, pref
REAL(DP), ALLOCATABLE :: gk(:,:), qg(:), vq(:), ylm(:,:), vkb1(:,:) REAL(DP), ALLOCATABLE :: gk(:,:), qg(:), vq(:), ylm(:,:), vkb1(:,:)
REAL(DP), ALLOCATABLE :: xdata(:)
COMPLEX(DP), ALLOCATABLE :: sk(:) COMPLEX(DP), ALLOCATABLE :: sk(:)
INTEGER :: iq INTEGER :: iq
! cache blocking parameters ! cache blocking parameters
@ -73,13 +71,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
! setting cache blocking size ! setting cache blocking size
numblock = (npw_+blocksize-1)/blocksize numblock = (npw_+blocksize-1)/blocksize
! !
IF (spline_ps) THEN
ALLOCATE( xdata(nqx) )
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
ENDIF
!
!$omp parallel private(vkb1, sk, qg, vq, ylm, gk, ig_orig, & !$omp parallel private(vkb1, sk, qg, vq, ylm, gk, ig_orig, &
!$omp realblocksize, jkb, px, ux, vx, wx, & !$omp realblocksize, jkb, px, ux, vx, wx, &
!$omp i0, i1, i2, i3, lm, arg, phase, pref) !$omp i0, i1, i2, i3, lm, arg, phase, pref)
@ -112,6 +103,11 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
qg(ig) = SQRT(qg(ig))*tpiba qg(ig) = SQRT(qg(ig))*tpiba
ENDDO ENDDO
! !
! This should not happen, but better to check
!
IF ( INT(qg(realblocksize)/dq)+4 > size(tab,1) ) CALL errore &
('init_us_2', 'internal error: dimension of interpolation table', 1 )
!
! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q) ! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q)
jkb = 0 jkb = 0
DO nt = 1, nsp DO nt = 1, nsp
@ -120,22 +116,18 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
DO nb = 1, upf(nt)%nbeta DO nb = 1, upf(nt)%nbeta
! !
DO ig = 1, realblocksize DO ig = 1, realblocksize
IF (spline_ps) THEN px = qg(ig) / dq - INT( qg(ig)/dq )
vq(ig) = splint(xdata, tab(:,nb,nt), tab_d2y(:,nb,nt), qg(ig)) ux = 1.d0 - px
ELSE vx = 2.d0 - px
px = qg(ig) / dq - INT( qg(ig)/dq ) wx = 3.d0 - px
ux = 1.d0 - px i0 = INT( qg(ig)/dq ) + 1
vx = 2.d0 - px i1 = i0 + 1
wx = 3.d0 - px i2 = i0 + 2
i0 = INT( qg(ig)/dq ) + 1 i3 = i0 + 3
i1 = i0 + 1 vq(ig) = tab(i0,nb,nt) * ux * vx * wx / 6.d0 + &
i2 = i0 + 2 tab(i1,nb,nt) * px * vx * wx / 2.d0 - &
i3 = i0 + 3 tab(i2,nb,nt) * px * ux * wx / 2.d0 + &
vq(ig) = tab(i0,nb,nt) * ux * vx * wx / 6.d0 + & tab(i3,nb,nt) * px * ux * vx / 6.d0
tab(i1,nb,nt) * px * vx * wx / 2.d0 - &
tab(i2,nb,nt) * px * ux * wx / 2.d0 + &
tab(i3,nb,nt) * px * ux * vx / 6.d0
ENDIF
ENDDO ENDDO
! add spherical harmonic part (Y_lm(q)*f_l(q)) ! add spherical harmonic part (Y_lm(q)*f_l(q))
DO ih = 1, nh(nt) DO ih = 1, nh(nt)
@ -199,8 +191,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
DEALLOCATE( sk ) DEALLOCATE( sk )
DEALLOCATE( vkb1 ) DEALLOCATE( vkb1 )
!$omp end parallel !$omp end parallel
!
IF (spline_ps) DEALLOCATE( xdata )
! !
CALL stop_clock( 'init_us_2:cpu' ) CALL stop_clock( 'init_us_2:cpu' )
! !

47
upflib/init_us_2_base_gpu.f90
View File

@ -16,8 +16,7 @@ SUBROUTINE init_us_2_base_gpu( npw_, npwx, igk__d, q_, nat, tau, ityp, &
! !
USE upf_kinds, ONLY : DP USE upf_kinds, ONLY : DP
USE upf_const, ONLY : tpi USE upf_const, ONLY : tpi
USE uspp_data, ONLY : nqx, dq, spline_ps, tab_d, tab_d2y_d USE uspp_data, ONLY : nqx, dq, tab_d
USE splinelib, ONLY : splint_eq
USE uspp, ONLY : nkb, nhtol, nhtolm, indv USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh, nsp USE uspp_param, ONLY : upf, lmaxkb, nhm, nh, nsp
USE device_fbuff_m, ONLY : dev_buf USE device_fbuff_m, ONLY : dev_buf
@ -121,41 +120,25 @@ SUBROUTINE init_us_2_base_gpu( npw_, npwx, igk__d, q_, nat, tau, ityp, &
qg_d(ig) = sqrt(qg_d(ig))*tpiba qg_d(ig) = sqrt(qg_d(ig))*tpiba
enddo enddo
! JR Don't need this when using splint_eq_gpu
!if (spline_ps) then
! allocate(xdata(nqx))
! do iq = 1, nqx
! xdata(iq) = (iq - 1) * dq
! enddo
!endif
! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q) ! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q)
jkb = 0 jkb = 0
do nt = 1, nsp do nt = 1, nsp
do nb = 1, upf(nt)%nbeta do nb = 1, upf(nt)%nbeta
if (spline_ps) then !$cuf kernel do(1) <<<*,*>>>
call splint_eq(dq, tab_d(:,nb,nt), tab_d2y_d(:,nb,nt), qg_d, vq_d) do ig = 1, npw_
else rv_d = qg_d(ig)
!$cuf kernel do(1) <<<*,*>>> px = rv_d / dq - int (rv_d / dq)
do ig = 1, npw_ ux = 1.d0 - px
rv_d = qg_d(ig) vx = 2.d0 - px
px = rv_d / dq - int (rv_d / dq) wx = 3.d0 - px
ux = 1.d0 - px i0 = INT( rv_d / dq ) + 1
vx = 2.d0 - px i1 = i0 + 1
wx = 3.d0 - px i2 = i0 + 2
i0 = INT( rv_d / dq ) + 1 i3 = i0 + 3
i1 = i0 + 1 vq_d (ig) = ux * vx * (wx * tab_d(i0, nb, nt) + px * tab_d(i3, nb, nt)) / 6.d0 + &
i2 = i0 + 2 px * wx * (vx * tab_d(i1, nb, nt) - ux * tab_d(i2, nb, nt)) * 0.5d0
i3 = i0 + 3
vq_d (ig) = ux * vx * (wx * tab_d(i0, nb, nt) + px * tab_d(i3, nb, nt)) / 6.d0 + &
px * wx * (vx * tab_d(i1, nb, nt) - ux * tab_d(i2, nb, nt)) * 0.5d0
!vq_d (ig) = tab_d (i0, nb, nt) * ux * vx * wx / 6.d0 + & enddo
! tab_d (i1, nb, nt) * px * vx * wx / 2.d0 - &
! tab_d (i2, nb, nt) * px * ux * wx / 2.d0 + &
! tab_d (i3, nb, nt) * px * ux * vx / 6.d0
enddo
endif
! add spherical harmonic part (Y_lm(q)*f_l(q)) ! add spherical harmonic part (Y_lm(q)*f_l(q))
do ih = 1, nh (nt) do ih = 1, nh (nt)

19
upflib/uspp_data.f90
View File

@ -15,13 +15,16 @@ MODULE uspp_data
SAVE SAVE
PRIVATE PRIVATE
! !
PUBLIC :: nqxq, nqx, dq, spline_ps PUBLIC :: nqxq, nqx, dq
PUBLIC :: qrad, tab, tab_at, tab_d2y PUBLIC :: qrad, tab, tab_at
PUBLIC :: qrad_d, tab_d, tab_at_d, tab_d2y_d PUBLIC :: qrad_d, tab_d, tab_at_d
! !
PUBLIC :: allocate_uspp_data PUBLIC :: allocate_uspp_data
PUBLIC :: deallocate_uspp_data PUBLIC :: deallocate_uspp_data
PUBLIC :: scale_uspp_data PUBLIC :: scale_uspp_data
! Next variables for compatibility only, to be removed
LOGICAL, PUBLIC :: spline_ps=.TRUE.
REAL(DP), ALLOCATABLE, PUBLIC :: tab_d2y(:,:,:)
! !
INTEGER :: nqxq INTEGER :: nqxq
!! size of interpolation table !! size of interpolation table
@ -35,19 +38,15 @@ MODULE uspp_data
!! interpolation table for PPs !! interpolation table for PPs
REAL(DP), ALLOCATABLE :: tab_at(:,:,:) REAL(DP), ALLOCATABLE :: tab_at(:,:,:)
!! interpolation table for atomic wfc !! interpolation table for atomic wfc
LOGICAL :: spline_ps = .FALSE.
REAL(DP), ALLOCATABLE :: tab_d2y(:,:,:)
!! for cubic splines
! !
! GPUs vars ! GPUs vars
! !
REAL(DP), ALLOCATABLE :: qrad_d(:,:,:,:) REAL(DP), ALLOCATABLE :: qrad_d(:,:,:,:)
REAL(DP), ALLOCATABLE :: tab_d(:,:,:) REAL(DP), ALLOCATABLE :: tab_d(:,:,:)
REAL(DP), ALLOCATABLE :: tab_at_d(:,:,:) REAL(DP), ALLOCATABLE :: tab_at_d(:,:,:)
REAL(DP), ALLOCATABLE :: tab_d2y_d(:,:,:)
! !
#if defined(__CUDA) #if defined(__CUDA)
attributes (DEVICE) :: qrad_d, tab_d, tab_at_d, tab_d2y_d attributes (DEVICE) :: qrad_d, tab_d, tab_at_d
#endif #endif
! !
contains contains
@ -63,7 +62,6 @@ contains
if (lmaxq>0) allocate(qrad(nqxq_,nbetam*(nbetam+1)/2, lmaxq, nsp)) if (lmaxq>0) allocate(qrad(nqxq_,nbetam*(nbetam+1)/2, lmaxq, nsp))
allocate(tab(nqx_,nbetam,nsp)) allocate(tab(nqx_,nbetam,nsp))
allocate(tab_at(nqx_,nwfcm,nsp)) allocate(tab_at(nqx_,nwfcm,nsp))
if (spline_ps) allocate(tab_d2y(nqx_,nbetam,nsp))
! !
IF (use_gpu) then IF (use_gpu) then
! allocations with zero size protected ! allocations with zero size protected
@ -72,7 +70,6 @@ contains
allocate(qrad_d(nqxq_,nbetam*(nbetam+1)/2, lmaxq, nsp)) allocate(qrad_d(nqxq_,nbetam*(nbetam+1)/2, lmaxq, nsp))
if (nbetam>0) allocate(tab_d(nqx_,nbetam,nsp)) if (nbetam>0) allocate(tab_d(nqx_,nbetam,nsp))
if (nwfcm>0) allocate(tab_at_d(nqx_,nwfcm,nsp)) if (nwfcm>0) allocate(tab_at_d(nqx_,nwfcm,nsp))
if (spline_ps) allocate(tab_d2y_d(nqx_,nbetam,nsp))
endif endif
! !
end subroutine allocate_uspp_data end subroutine allocate_uspp_data
@ -82,12 +79,10 @@ contains
if( allocated( qrad ) ) deallocate( qrad ) if( allocated( qrad ) ) deallocate( qrad )
if( allocated( tab ) ) deallocate( tab ) if( allocated( tab ) ) deallocate( tab )
if( allocated( tab_at ) ) deallocate( tab_at ) if( allocated( tab_at ) ) deallocate( tab_at )
if( allocated( tab_d2y ) ) deallocate( tab_d2y )
! !
if( allocated( qrad_d ) ) deallocate( qrad_d ) if( allocated( qrad_d ) ) deallocate( qrad_d )
if( allocated( tab_d ) ) deallocate( tab_d ) if( allocated( tab_d ) ) deallocate( tab_d )
if( allocated( tab_at_d ) ) deallocate( tab_at_d ) if( allocated( tab_at_d ) ) deallocate( tab_at_d )
if( allocated( tab_d2y_d ) ) deallocate( tab_d2y_d )
end subroutine end subroutine
! !
subroutine scale_uspp_data( vol_ratio_m1 ) subroutine scale_uspp_data( vol_ratio_m1 )