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Fix compilation of stress and upflib

This commit is contained in:
Pietro Bonfa 2020-05-03 21:07:03 +02:00
parent a156fd2c99
commit 51119b3bca
3 changed files with 47 additions and 46 deletions
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6
PW/src/gen_us_dj_gpu.f90
View File

@ -15,7 +15,7 @@ SUBROUTINE gen_us_dj_gpu( ik, dvkb_d )
USE kinds, ONLY: DP
USE constants, ONLY: tpi
USE ions_base, ONLY: nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY: tpiba
USE cell_base, ONLY: tpiba, omega
USE klist, ONLY: xk, ngk, igk_k_d
USE wvfct, ONLY: npwx
USE uspp, ONLY: nkb, indv, nhtol, nhtolm
@ -98,7 +98,7 @@ SUBROUTINE gen_us_dj_gpu( ik, dvkb_d )
! calculate beta in G-space using an interpolation table
DO nb = 1, upf(nt)%nbeta
IF ( upf(nt)%is_gth ) THEN
CALL mk_dffnl_gth( nt, nb, npw, q, djl(1,nb,nt) )
CALL mk_dffnl_gth( nt, nb, npw, omega, tpiba, q, djl(1,nb,nt) )
CYCLE
ENDIF
DO ig = 1, npw
@ -118,7 +118,7 @@ SUBROUTINE gen_us_dj_gpu( ik, dvkb_d )
nbm = upf(nt)%nbeta
IF ( upf(nt)%is_gth ) THEN
DO nb = 1, nbm
CALL mk_dffnl_gth_gpu( nt, nb, npw, q_d, djl_d(:,nb,nt) )
CALL mk_dffnl_gth_gpu( nt, nb, npw, omega, tpiba, q_d, djl_d(:,nb,nt) )
ENDDO
ELSE
!$cuf kernel do (2) <<<*,*>>>

23
upflib/gth.f90
View File

@ -268,17 +268,18 @@ contains
end subroutine mk_dffnl_gth
!
!-----------------------------------------------------------------------
subroutine mk_dffnl_gth_gpu(itype, ibeta, nq, qg_d, dvq_d)
subroutine mk_dffnl_gth_gpu(itype, ibeta, nq, omega, tpiba, qg_d, dvq_d)
!-----------------------------------------------------------------------
!
USE kinds, ONLY: dp
USE constants, ONLY: pi, fpi, e2
USE cell_base, ONLY: omega, tpiba
USE upf_kinds, ONLY: dp
USE upf_const, ONLY: pi, fpi, e2
implicit none
!
! I/O
integer, intent(in) :: itype, ibeta, nq
real(dp), intent(in) :: omega
real(dp), intent(in) :: tpiba
real(dp), intent(in) :: qg_d(nq)
real(dp), intent(out) :: dvq_d(nq)
!
@ -297,12 +298,12 @@ contains
exit
endif
enddo
if (my_gth==0) call errore('mk_dffnl_gth', 'cannot map itype in some gtp param. set', itype)
if (my_gth==0) call upf_error('mk_dffnl_gth', 'cannot map itype in some gtp param. set', itype)
iproj=gth_p(my_gth)%ipr(ibeta)
ll=gth_p(my_gth)%lll(ibeta)
rrl=gth_p(my_gth)%rrl(ll)
if ( ll<0 .or. ll>3 ) call errore('mk_dffnl_gth', 'wrong l:', ll)
if ( iproj>nprj_max(ll) ) call errore('mk_dffnl_gth', 'projector exceeds max. n. of projectors', iproj)
if ( ll<0 .or. ll>3 ) call upf_error('mk_dffnl_gth', 'wrong l:', ll)
if ( iproj>nprj_max(ll) ) call upf_error('mk_dffnl_gth', 'projector exceeds max. n. of projectors', iproj)
!
fact = e2 * fpi * pi**0.25_dp * sqrt( 2._dp**(ll+1) * rrl**(2*ll+3) &
/ omega )
@ -584,8 +585,8 @@ SUBROUTINE dvloc_gth_gpu( itype, zion, tpiba2, ngl, gl_d, omega, dvloc_d, igl0 )
!! GPU version of 'dvloc_gth' from 'Modules/gth.f90'
!! dvloc = D Vloc (g^2) / D g^2 = (1/2g) * D Vloc(g) / D g
!
USE kinds, ONLY : DP
USE constants, ONLY : pi, tpi, e2, eps8
USE upf_kinds, ONLY : DP
USE upf_const, ONLY : pi, tpi, e2, eps8
!
IMPLICIT NONE
!
@ -605,7 +606,7 @@ SUBROUTINE dvloc_gth_gpu( itype, zion, tpiba2, ngl, gl_d, omega, dvloc_d, igl0 )
attributes(DEVICE) :: dvloc_d, gl_d
#endif
!
! IF ( do_comp_esm ) call errore('vloc_gth', 'ESM not implemented', itype)
! IF ( do_comp_esm ) call upf_error('vloc_gth', 'ESM not implemented', itype)
!
! Find gtp param. set for type itype
my_gth = 0
@ -616,7 +617,7 @@ SUBROUTINE dvloc_gth_gpu( itype, zion, tpiba2, ngl, gl_d, omega, dvloc_d, igl0 )
ENDIF
ENDDO
!
IF ( my_gth==0 ) CALL errore( 'dvloc_gth', 'cannot map itype in some gtp param. set', itype )
IF ( my_gth==0 ) CALL upf_error( 'dvloc_gth', 'cannot map itype in some gtp param. set', itype )
rloc = gth_p(my_gth)%rloc
cc1 = gth_p(my_gth)%cc(1)
cc2 = gth_p(my_gth)%cc(2)

64
upflib/uspp_gpu.f90
View File

@ -97,7 +97,7 @@
!
IF (indv_ood) THEN
IF ((.not. allocated(indv_d)) .and. (intento_ < 2)) THEN
CALL errore('using_indv_d', 'PANIC: sync of indv from indv_d with unallocated array. Bye!!', 1)
CALL upf_error('using_indv_d', 'PANIC: sync of indv from indv_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(indv)) THEN
@ -150,7 +150,7 @@
ENDIF
IF (intento > 0) indv_ood = .true.
#else
CALL errore('using_indv_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_indv_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_indv_d
!
@ -173,7 +173,7 @@
!
IF (nhtol_ood) THEN
IF ((.not. allocated(nhtol_d)) .and. (intento_ < 2)) THEN
CALL errore('using_nhtol_d', 'PANIC: sync of nhtol from nhtol_d with unallocated array. Bye!!', 1)
CALL upf_error('using_nhtol_d', 'PANIC: sync of nhtol from nhtol_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(nhtol)) THEN
@ -226,7 +226,7 @@
ENDIF
IF (intento > 0) nhtol_ood = .true.
#else
CALL errore('using_nhtol_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_nhtol_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_nhtol_d
!
@ -249,7 +249,7 @@
!
IF (nhtolm_ood) THEN
IF ((.not. allocated(nhtolm_d)) .and. (intento_ < 2)) THEN
CALL errore('using_nhtolm_d', 'PANIC: sync of nhtolm from nhtolm_d with unallocated array. Bye!!', 1)
CALL upf_error('using_nhtolm_d', 'PANIC: sync of nhtolm from nhtolm_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(nhtolm)) THEN
@ -302,7 +302,7 @@
ENDIF
IF (intento > 0) nhtolm_ood = .true.
#else
CALL errore('using_nhtolm_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_nhtolm_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_nhtolm_d
!
@ -325,7 +325,7 @@
!
IF (ijtoh_ood) THEN
IF ((.not. allocated(ijtoh_d)) .and. (intento_ < 2)) THEN
CALL errore('using_ijtoh_d', 'PANIC: sync of ijtoh from ijtoh_d with unallocated array. Bye!!', 1)
CALL upf_error('using_ijtoh_d', 'PANIC: sync of ijtoh from ijtoh_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(ijtoh)) THEN
@ -378,7 +378,7 @@
ENDIF
IF (intento > 0) ijtoh_ood = .true.
#else
CALL errore('using_ijtoh_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_ijtoh_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_ijtoh_d
!
@ -401,7 +401,7 @@
!
IF (indv_ijkb0_ood) THEN
IF ((.not. allocated(indv_ijkb0_d)) .and. (intento_ < 2)) THEN
CALL errore('using_indv_ijkb0_d', 'PANIC: sync of indv_ijkb0 from indv_ijkb0_d with unallocated array. Bye!!', 1)
CALL upf_error('using_indv_ijkb0_d', 'PANIC: sync of indv_ijkb0 from indv_ijkb0_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(indv_ijkb0)) THEN
@ -454,7 +454,7 @@
ENDIF
IF (intento > 0) indv_ijkb0_ood = .true.
#else
CALL errore('using_indv_ijkb0_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_indv_ijkb0_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_indv_ijkb0_d
!
@ -477,7 +477,7 @@
!
IF (vkb_ood) THEN
IF ((.not. allocated(vkb_d)) .and. (intento_ < 2)) THEN
CALL errore('using_vkb_d', 'PANIC: sync of vkb from vkb_d with unallocated array. Bye!!', 1)
CALL upf_error('using_vkb_d', 'PANIC: sync of vkb from vkb_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(vkb)) THEN
@ -530,7 +530,7 @@
ENDIF
IF (intento > 0) vkb_ood = .true.
#else
CALL errore('using_vkb_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_vkb_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_vkb_d
!
@ -553,7 +553,7 @@
!
IF (becsum_ood) THEN
IF ((.not. allocated(becsum_d)) .and. (intento_ < 2)) THEN
CALL errore('using_becsum_d', 'PANIC: sync of becsum from becsum_d with unallocated array. Bye!!', 1)
CALL upf_error('using_becsum_d', 'PANIC: sync of becsum from becsum_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(becsum)) THEN
@ -606,7 +606,7 @@
ENDIF
IF (intento > 0) becsum_ood = .true.
#else
CALL errore('using_becsum_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_becsum_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_becsum_d
!
@ -629,7 +629,7 @@
!
IF (ebecsum_ood) THEN
IF ((.not. allocated(ebecsum_d)) .and. (intento_ < 2)) THEN
CALL errore('using_ebecsum_d', 'PANIC: sync of ebecsum from ebecsum_d with unallocated array. Bye!!', 1)
CALL upf_error('using_ebecsum_d', 'PANIC: sync of ebecsum from ebecsum_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(ebecsum)) THEN
@ -682,7 +682,7 @@
ENDIF
IF (intento > 0) ebecsum_ood = .true.
#else
CALL errore('using_ebecsum_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_ebecsum_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_ebecsum_d
!
@ -705,7 +705,7 @@
!
IF (dvan_ood) THEN
IF ((.not. allocated(dvan_d)) .and. (intento_ < 2)) THEN
CALL errore('using_dvan_d', 'PANIC: sync of dvan from dvan_d with unallocated array. Bye!!', 1)
CALL upf_error('using_dvan_d', 'PANIC: sync of dvan from dvan_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(dvan)) THEN
@ -758,7 +758,7 @@
ENDIF
IF (intento > 0) dvan_ood = .true.
#else
CALL errore('using_dvan_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_dvan_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_dvan_d
!
@ -781,7 +781,7 @@
!
IF (deeq_ood) THEN
IF ((.not. allocated(deeq_d)) .and. (intento_ < 2)) THEN
CALL errore('using_deeq_d', 'PANIC: sync of deeq from deeq_d with unallocated array. Bye!!', 1)
CALL upf_error('using_deeq_d', 'PANIC: sync of deeq from deeq_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(deeq)) THEN
@ -834,7 +834,7 @@
ENDIF
IF (intento > 0) deeq_ood = .true.
#else
CALL errore('using_deeq_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_deeq_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_deeq_d
!
@ -857,7 +857,7 @@
!
IF (qq_nt_ood) THEN
IF ((.not. allocated(qq_nt_d)) .and. (intento_ < 2)) THEN
CALL errore('using_qq_nt_d', 'PANIC: sync of qq_nt from qq_nt_d with unallocated array. Bye!!', 1)
CALL upf_error('using_qq_nt_d', 'PANIC: sync of qq_nt from qq_nt_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(qq_nt)) THEN
@ -910,7 +910,7 @@
ENDIF
IF (intento > 0) qq_nt_ood = .true.
#else
CALL errore('using_qq_nt_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_qq_nt_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_qq_nt_d
!
@ -933,7 +933,7 @@
!
IF (qq_at_ood) THEN
IF ((.not. allocated(qq_at_d)) .and. (intento_ < 2)) THEN
CALL errore('using_qq_at_d', 'PANIC: sync of qq_at from qq_at_d with unallocated array. Bye!!', 1)
CALL upf_error('using_qq_at_d', 'PANIC: sync of qq_at from qq_at_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(qq_at)) THEN
@ -986,7 +986,7 @@
ENDIF
IF (intento > 0) qq_at_ood = .true.
#else
CALL errore('using_qq_at_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_qq_at_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_qq_at_d
!
@ -1009,7 +1009,7 @@
!
IF (nhtoj_ood) THEN
IF ((.not. allocated(nhtoj_d)) .and. (intento_ < 2)) THEN
CALL errore('using_nhtoj_d', 'PANIC: sync of nhtoj from nhtoj_d with unallocated array. Bye!!', 1)
CALL upf_error('using_nhtoj_d', 'PANIC: sync of nhtoj from nhtoj_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(nhtoj)) THEN
@ -1062,7 +1062,7 @@
ENDIF
IF (intento > 0) nhtoj_ood = .true.
#else
CALL errore('using_nhtoj_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_nhtoj_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_nhtoj_d
!
@ -1085,7 +1085,7 @@
!
IF (qq_so_ood) THEN
IF ((.not. allocated(qq_so_d)) .and. (intento_ < 2)) THEN
CALL errore('using_qq_so_d', 'PANIC: sync of qq_so from qq_so_d with unallocated array. Bye!!', 1)
CALL upf_error('using_qq_so_d', 'PANIC: sync of qq_so from qq_so_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(qq_so)) THEN
@ -1138,7 +1138,7 @@
ENDIF
IF (intento > 0) qq_so_ood = .true.
#else
CALL errore('using_qq_so_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_qq_so_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_qq_so_d
!
@ -1161,7 +1161,7 @@
!
IF (dvan_so_ood) THEN
IF ((.not. allocated(dvan_so_d)) .and. (intento_ < 2)) THEN
CALL errore('using_dvan_so_d', 'PANIC: sync of dvan_so from dvan_so_d with unallocated array. Bye!!', 1)
CALL upf_error('using_dvan_so_d', 'PANIC: sync of dvan_so from dvan_so_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(dvan_so)) THEN
@ -1214,7 +1214,7 @@
ENDIF
IF (intento > 0) dvan_so_ood = .true.
#else
CALL errore('using_dvan_so_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_dvan_so_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_dvan_so_d
!
@ -1237,7 +1237,7 @@
!
IF (deeq_nc_ood) THEN
IF ((.not. allocated(deeq_nc_d)) .and. (intento_ < 2)) THEN
CALL errore('using_deeq_nc_d', 'PANIC: sync of deeq_nc from deeq_nc_d with unallocated array. Bye!!', 1)
CALL upf_error('using_deeq_nc_d', 'PANIC: sync of deeq_nc from deeq_nc_d with unallocated array. Bye!!', 1)
stop
END IF
IF (.not. allocated(deeq_nc)) THEN
@ -1290,7 +1290,7 @@
ENDIF
IF (intento > 0) deeq_nc_ood = .true.
#else
CALL errore('using_deeq_nc_d', 'Trying to use device data without device compilated code!', 1)
CALL upf_error('using_deeq_nc_d', 'Trying to use device data without device compilated code!', 1)
#endif
END SUBROUTINE using_deeq_nc_d
!