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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 gvect, ONLY : mill, eigts1, eigts2, eigts3, g
USE uspp, ONLY : nkb, indv, nhtol, nhtolm
USE uspp_data, ONLY : nqx, tab, tab_d2y, dq, spline_ps
USE m_gth, ONLY : mk_dffnl_gth
USE splinelib
USE uspp_data, ONLY : nqx, tab, dq
USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh
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) :: qt
complex(DP), allocatable :: sk (:)
real(DP), allocatable :: xdata(:)
call start_clock('gen_beta1')
@ -73,25 +70,10 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
call stop_clock('stres_us32')
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 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
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)
ux = 1.d0 - px
vx = 2.d0 - px
@ -108,7 +90,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
else
djl(ig,nb,nt) = 0.d0 ! Approximation
endif
endif
enddo
enddo
enddo
@ -156,7 +137,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
deallocate (sk)
deallocate (ylm)
deallocate (djl)
if (spline_ps) deallocate(xdata)
return
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 gvect, ONLY : mill, eigts1, eigts2, eigts3, g
USE uspp, ONLY : nkb, indv, nhtol, nhtolm
USE uspp_data, ONLY : nqx, tab, tab_d2y, dq, spline_ps
USE splinelib
USE uspp_data, ONLY : nqx, tab, dq
USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh
!
implicit none
@ -200,7 +179,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
complex(DP) :: phase, pref
integer :: iq
real(DP), allocatable :: xdata(:)
!
!
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
end do
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
do nt = 1, ntyp
! calculate beta in G-space using an interpolation table
do nb = 1, upf(nt)%nbeta
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)
ux = 1.d0 - px
vx = 2.d0 - px
@ -262,7 +229,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
else
vkb0 (ig, nb, nt) = 0.d0 ! DEBUG
endif
endif
enddo
enddo
enddo
@ -308,7 +274,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
deallocate ( sk )
deallocate ( vkb0, dylm_u, gk )
if (spline_ps) deallocate(xdata)
return
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 constants, ONLY : tpi
USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g
USE uspp_data, ONLY : nqx, dq, tab, tab_d2y, spline_ps
USE m_gth, ONLY : mk_ffnl_gth
USE splinelib
USE uspp_data, ONLY : nqx, dq, tab
USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh
USE io_global, ONLY : stdout
@ -46,7 +44,6 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
complex(DP) :: phase, pref
complex(DP), allocatable :: sk(:)
real(DP), allocatable :: xdata(:)
integer :: iq
!
@ -77,24 +74,12 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
qg(ig) = sqrt(qg(ig))*tpiba
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)
jkb = 0
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)
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_
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)
ux = 1.d0 - px
vx = 2.d0 - px
@ -111,9 +96,7 @@ subroutine init_us_2_max (npw_, igk_, q_, vkb_)
else
vq(ig) = 0.0
endif
endif
enddo
endif
! add spherical harmonic part (Y_lm(q)*f_l(q))
do ih = 1, nh (nt)
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_types, ONLY : fft_index_to_3d
USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat, omega
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_pools, ONLY : kunit
USE environment,ONLY : environment_start, environment_end
USE uspp_data, ONLY : spline_ps
USE kinds, ONLY : DP
!
IMPLICIT NONE
@ -98,13 +97,9 @@ PROGRAM pw2gw
CALL mp_bcast( DeltaE, ionode_id, intra_image_comm )
!
spline_ps = .false.
CALL read_file
CALL openfil_pp
!
CALL mp_bcast(spline_ps, ionode_id, intra_image_comm)
#if defined __MPI
kunittmp = kunit
#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, ONLY : nhtol
USE uspp_data, ONLY : tab, tab_d2y, spline_ps
USE uspp_data, ONLY : tab
USE ions_base, ONLY : ntyp => nsp
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 :: npol
!
REAL(kind=DP), ALLOCATABLE :: vkb0(:), djl(:), vec_tab(:), vec_tab_d2y(:)
INTEGER :: nb, nt, size_tab, size_tab_d2y, ipw, l
REAL(kind=DP), ALLOCATABLE :: vkb0(:), djl(:), vec_tab(:)
INTEGER :: nb, nt, size_tab, ipw, l
!
! 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))
size_tab=size(tab,1)
size_tab_d2y=size(tab_d2y,1)
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 nb = 1, upf(nt)%nbeta
vkb0(:) = 0.0_dp
vec_tab(:) = 0.0_dp
vec_tab_d2y(:) = 0.0_dp
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,spline_ps,vec_tab_d2y)
CALL gen_us_vkb0(ik,npw,vkb0,size_tab,vec_tab)
WRITE(15,*) "---------------DEBUG-VKB0----------------------"
WRITE(15,*) "ik= ", ik
WRITE(15,*) "nt= ", nt
@ -511,7 +501,6 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
DEALLOCATE(vkb0)
DEALLOCATE(vec_tab)
IF(allocated(vec_tab_d2y)) DEALLOCATE(vec_tab_d2y)
ENDDO
!---------------------------
@ -523,20 +512,14 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
ALLOCATE(djl(1:npw))
size_tab=size(tab,1)
size_tab_d2y=size(tab_d2y,1)
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 nb = 1, upf(nt)%nbeta
djl(:) = 0.0_dp
vec_tab(:) = 0.0_dp
vec_tab_d2y(:) = 0.0_dp
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,spline_ps,vec_tab_d2y)
CALL gen_us_djl(ik,npw,djl,size_tab,vec_tab)
! WRITE(0,*) "---------------DEBUG-----------------------"
! WRITE(0,*) "spline: ", spline_ps
! WRITE(0,*) "ik= ", ik
! WRITE(0,*) "nt= ", nt
! WRITE(0,*) "nb= ", nb
@ -549,7 +532,6 @@ SUBROUTINE compute_gw( omegamin, omegamax, d_omega, use_gmaps, qplda, vkb, vxcdi
DEALLOCATE(djl)
DEALLOCATE(vec_tab)
IF(allocated(vec_tab_d2y)) DEALLOCATE(vec_tab_d2y)
ENDDO
@ -1154,7 +1136,7 @@ SUBROUTINE diropn_gw (unit, filename, recl, exst, mpime, nd_nmbr_ )
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
@ -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 gvect, ONLY : g
USE uspp_data, ONLY : nqx, dq
USE splinelib, ONLY : splint_deriv
USE uspp_param, ONLY : upf
!
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)
integer, intent(in) :: 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, &
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 (:)
integer :: iq
real(DP), allocatable :: xdata(:)
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
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
do ig = 1, npw
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)
ux = 1.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 (i2) * (+ux*wx-px*wx-px*ux) / 2.d0 + &
vec_tab (i3) * (+ux*vx-px*vx-px*ux) / 6.d0
endif
enddo
deallocate (q)
deallocate ( gk )
if (spline_ps) deallocate(xdata)
return
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
@ -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 gvect, ONLY : g
USE uspp_data, ONLY : nqx, dq
USE splinelib, ONLY : splint
USE uspp_param, ONLY : upf
!
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)
integer, intent(in) :: 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, &
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 (:)
integer :: iq
real(DP), allocatable :: xdata(:)
allocate ( gk(3,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
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
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)
ux = 1.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 (i2) * px * ux * wx / 2.d0 + &
vec_tab (i3) * px * ux * vx / 6.d0
endif
enddo
deallocate (q)
deallocate ( gk )
if (spline_ps) deallocate(xdata)
return
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 symme, ONLY : sym_rho_deallocate
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_data, ONLY : deallocate_uspp_data
USE uspp_param, ONLY : upf

14
PW/src/exx.f90
View File

@ -3784,9 +3784,8 @@ end associate
USE constants, ONLY : tpi
USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g
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 splinelib
USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh
USE becmod, ONLY : calbec
@ -3816,7 +3815,6 @@ end associate
COMPLEX(DP) :: phase, pref
COMPLEX(DP), ALLOCATABLE :: sk(:)
!
REAL(DP), ALLOCATABLE :: xdata(:)
INTEGER :: iq
INTEGER :: istart, iend
!
@ -3849,12 +3847,6 @@ end associate
qg(ig) = SQRT(qg(ig))*tpiba
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)
jkb = 0
!
@ -3866,9 +3858,6 @@ end associate
CALL mk_ffnl_gth( nt, nb, npw_, omega, qg, vq )
ELSE
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)
ux = 1.d0 - px
vx = 2.d0 - px
@ -3881,7 +3870,6 @@ end associate
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
ENDIF
!

17
upflib/gen_us_dj.f90
View File

@ -17,9 +17,8 @@ SUBROUTINE gen_us_dj_base &
USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi
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 splinelib
!
IMPLICIT NONE
!
@ -79,7 +78,6 @@ SUBROUTINE gen_us_dj_base &
REAL(DP), ALLOCATABLE :: djl(:,:,:), ylm(:,:), q(:), gk(:,:)
REAL(DP) :: qt
COMPLEX(DP), ALLOCATABLE :: sk(:)
REAL(DP), ALLOCATABLE :: xdata(:)
!
IF (nkb == 0) RETURN
!
@ -104,22 +102,11 @@ SUBROUTINE gen_us_dj_base &
CALL stop_clock( 'stres_us32' )
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 nb = 1, upf(nt)%nbeta
!
DO ig = 1, npw
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)
ux = 1.d0 - px
vx = 2.d0 - px
@ -132,7 +119,6 @@ SUBROUTINE gen_us_dj_base &
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
@ -183,7 +169,6 @@ SUBROUTINE gen_us_dj_base &
DEALLOCATE( sk )
DEALLOCATE( ylm )
DEALLOCATE( djl )
IF (spline_ps) DEALLOCATE( xdata )
!
RETURN
!

31
upflib/gen_us_dj_gpu.f90
View File

@ -20,8 +20,7 @@ SUBROUTINE gen_us_dj_gpu_ &
USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi
USE uspp, ONLY: nkb, indv_d, nhtol_d, nhtolm_d
USE uspp_data, ONLY: nqx, tab, tab_d2y, tab_d, dq, spline_ps
USE splinelib
USE uspp_data, ONLY: nqx, tab, tab_d, dq
USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh, nhm
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
COMPLEX(DP) :: pref
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), ALLOCATABLE :: q_d(:), tau_d(:,:)
@ -105,29 +102,6 @@ SUBROUTINE gen_us_dj_gpu_ &
ENDDO
!
CALL ylmr2_gpu( (lmaxkb+1)**2, npw, gk_d, q_d, ylm_d )
!
IF ( spline_ps ) THEN
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
@ -151,8 +125,6 @@ SUBROUTINE gen_us_dj_gpu_ &
ENDDO
ENDDO
!
ENDIF
!
DEALLOCATE( q_d )
!
ALLOCATE( ityp_d(nat), nas_d(nat) )
@ -199,7 +171,6 @@ SUBROUTINE gen_us_dj_gpu_ &
ENDDO
ENDDO
!
!
DEALLOCATE( phase_d )
!

17
upflib/gen_us_dy.f90
View File

@ -17,9 +17,8 @@ SUBROUTINE gen_us_dy_base &
USE upf_kinds, ONLY: dp
USE upf_const, ONLY: tpi
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 splinelib
!
IMPLICIT NONE
!
@ -75,7 +74,6 @@ SUBROUTINE gen_us_dy_base &
COMPLEX(DP) :: phase, pref
!
INTEGER :: iq
REAL(DP), ALLOCATABLE :: xdata(:)
!
dvkb(:,:) = (0.d0, 0.d0)
IF (lmaxkb <= 0) RETURN
@ -103,21 +101,10 @@ SUBROUTINE gen_us_dy_base &
q(ig) = SQRT(q(ig)) * tpiba
ENDDO
!
IF ( spline_ps ) THEN
ALLOCATE( xdata(nqx) )
DO iq = 1, nqx
xdata(iq) = (iq - 1) * dq
ENDDO
ENDIF
!
DO nt = 1, ntyp
! calculate beta in G-space using an interpolation table
DO nb = 1, upf(nt)%nbeta
DO ig = 1, npw
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)
ux = 1.d0 - px
vx = 2.d0 - px
@ -130,7 +117,6 @@ SUBROUTINE gen_us_dy_base &
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
@ -173,7 +159,6 @@ SUBROUTINE gen_us_dy_base &
!
DEALLOCATE( sk )
DEALLOCATE( vkb0, dylm_u, gk )
IF (spline_ps) DEALLOCATE( xdata )
!
RETURN
!

34
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_const, ONLY: tpi
USE uspp, ONLY: nkb, indv_d, nhtol_d, nhtolm_d
USE uspp_data, ONLY: nqx, tab, tab_d2y, tab_d, dq, spline_ps
USE splinelib
USE uspp_data, ONLY: nqx, tab, tab_d, dq
USE uspp_param, ONLY: upf, lmaxkb, nbetam, nh, nhm
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(:)
!
REAL(DP), ALLOCATABLE :: q(:), vkb0(:,:,:), dylm(:,:)
REAL(DP), ALLOCATABLE :: xdata(:), tau_d(:,:), q_d(:)
REAL(DP), ALLOCATABLE :: q(:), dylm(:,:)
!
REAL(DP), POINTER :: gk_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_u as above projected on u
COMPLEX(DP), ALLOCATABLE :: phase_d(:), sk_d(:,:)
@ -139,31 +138,6 @@ SUBROUTINE gen_us_dy_gpu_ ( npw, npwx, igk_d, xk, nat, tau, ityp, ntyp, &
q_d(ig) = SQRT(q_d(ig)) * tpiba
ENDDO
!
!
IF ( spline_ps ) THEN
!
! AF: using splint_eq ??
!
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
@ -186,8 +160,6 @@ SUBROUTINE gen_us_dy_gpu_ ( npw, npwx, igk_d, xk, nat, tau, ityp, ntyp, &
ENDDO
ENDDO
!
ENDIF
!
DEALLOCATE( q_d )
!
ALLOCATE( ityp_d(nat), nas_d(nat) )

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 atom, ONLY : rgrid
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 splinelib, ONLY : spline
USE m_gth, ONLY : mk_ffnl_gth
!
IMPLICIT NONE
@ -32,8 +31,6 @@ SUBROUTINE init_tab_beta ( omega, intra_bgrp_comm )
! the prefactor of the Q functions
real(DP) :: vqint, d1
!
real(DP), allocatable :: xdata(:)
! work space for spline
REAL(dp), allocatable :: aux (:)
! work space
REAL(dp), allocatable :: besr(:)
@ -68,30 +65,10 @@ SUBROUTINE init_tab_beta ( omega, 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)
!
#if defined __CUDA
if ( nbetam > 0 ) then
tab_d=tab
if (spline_ps) tab_d2y_d=tab_d2y
endif
if ( nbetam > 0 ) tab_d=tab
#endif
!
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 if
!
! fill interpolation table tab (and tab_d2y for spline interpolation)
! fill interpolation table tab
!
CALL init_tab_beta ( omega, intra_bgrp_comm )
!

22
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_const, ONLY : tpi
USE uspp_data, ONLY : nqx, dq, tab, tab_d2y, spline_ps
USE splinelib
USE uspp_data, ONLY : nqx, dq, tab
USE uspp, ONLY : nkb, nhtol, nhtolm, indv
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
COMPLEX(DP) :: phase, pref
REAL(DP), ALLOCATABLE :: gk(:,:), qg(:), vq(:), ylm(:,:), vkb1(:,:)
REAL(DP), ALLOCATABLE :: xdata(:)
COMPLEX(DP), ALLOCATABLE :: sk(:)
INTEGER :: iq
! cache blocking parameters
@ -73,13 +71,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
! setting cache blocking size
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 realblocksize, jkb, px, ux, vx, wx, &
!$omp i0, i1, i2, i3, lm, arg, phase, pref)
@ -112,6 +103,11 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
qg(ig) = SQRT(qg(ig))*tpiba
ENDDO
!
! This should not happen, but better to check
!
IF ( INT(qg(realblocksize)/dq)+4 > size(tab,1) ) CALL errore &
('init_us_2', 'internal error: dimension of interpolation table', 1 )
!
! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q)
jkb = 0
DO nt = 1, nsp
@ -120,9 +116,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
DO nb = 1, upf(nt)%nbeta
!
DO ig = 1, realblocksize
IF (spline_ps) THEN
vq(ig) = splint(xdata, tab(:,nb,nt), tab_d2y(:,nb,nt), qg(ig))
ELSE
px = qg(ig) / dq - INT( qg(ig)/dq )
ux = 1.d0 - px
vx = 2.d0 - px
@ -135,7 +128,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
tab(i1,nb,nt) * px * vx * wx / 2.d0 - &
tab(i2,nb,nt) * px * ux * wx / 2.d0 + &
tab(i3,nb,nt) * px * ux * vx / 6.d0
ENDIF
ENDDO
! add spherical harmonic part (Y_lm(q)*f_l(q))
DO ih = 1, nh(nt)
@ -199,8 +191,6 @@ SUBROUTINE init_us_2_base( npw_, npwx, igk_, q_, nat, tau, ityp, &
DEALLOCATE( sk )
DEALLOCATE( vkb1 )
!$omp end parallel
!
IF (spline_ps) DEALLOCATE( xdata )
!
CALL stop_clock( 'init_us_2:cpu' )
!

19
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_const, ONLY : tpi
USE uspp_data, ONLY : nqx, dq, spline_ps, tab_d, tab_d2y_d
USE splinelib, ONLY : splint_eq
USE uspp_data, ONLY : nqx, dq, tab_d
USE uspp, ONLY : nkb, nhtol, nhtolm, indv
USE uspp_param, ONLY : upf, lmaxkb, nhm, nh, nsp
USE device_fbuff_m, ONLY : dev_buf
@ -121,21 +120,10 @@ SUBROUTINE init_us_2_base_gpu( npw_, npwx, igk__d, q_, nat, tau, ityp, &
qg_d(ig) = sqrt(qg_d(ig))*tpiba
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)
jkb = 0
do nt = 1, nsp
do nb = 1, upf(nt)%nbeta
if (spline_ps) then
call splint_eq(dq, tab_d(:,nb,nt), tab_d2y_d(:,nb,nt), qg_d, vq_d)
else
!$cuf kernel do(1) <<<*,*>>>
do ig = 1, npw_
rv_d = qg_d(ig)
@ -150,12 +138,7 @@ SUBROUTINE init_us_2_base_gpu( npw_, npwx, igk__d, q_, nat, tau, ityp, &
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 + &
! 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))
do ih = 1, nh (nt)

19
upflib/uspp_data.f90
View File

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