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Vxc_acc - LDA cleanup

This commit is contained in:
fabrizio22 2021-11-29 14:33:41 +01:00
parent aa0ec93b7d
commit 7f257f9199
2 changed files with 7 additions and 6 deletions
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8
PW/src/v_of_rho.f90
View File

@ -470,6 +470,10 @@ SUBROUTINE v_xc( rho, rho_core, rhog_core, etxc, vtxc, v )
REAL(DP), PARAMETER :: vanishing_charge = 1.D-10, &
vanishing_mag = 1.D-20
!
logical :: homer
CALL start_clock( 'v_xc' )
!
etxc = 0.D0 ; rhoneg1 = 0.D0
@ -482,9 +486,6 @@ SUBROUTINE v_xc( rho, rho_core, rhog_core, etxc, vtxc, v )
ALLOCATE( ec(dfftp%nnr), vc(dfftp%nnr,nspin) )
!$acc data create( ex, ec, vx, vc )
!
!$acc host_data use_device( rho%of_r, rho%of_g, rho_core, rhog_core, v,&
!$acc& ex, ec, vx, vc )
!
!$acc parallel loop
DO ir = 1, dfftp%nnr
rho%of_r(ir,1) = rho%of_r(ir,1) + rho_core(ir)
@ -565,7 +566,6 @@ SUBROUTINE v_xc( rho, rho_core, rhog_core, etxc, vtxc, v )
!
ENDIF
!
!$acc end host_data
!$acc end data
DEALLOCATE( ex, vx )
DEALLOCATE( ec, vc )

5
XClib/xc_wrapper_lda_lsda.f90
View File

@ -40,9 +40,10 @@ SUBROUTINE xc( length, srd, svd, rho_in, ex_out, ec_out, vx_out, vc_out, gpu_arg
!
IF ( gpu_args ) THEN
!
!$acc data deviceptr( rho_in(length,srd), ex_out(length), ec_out(length), &
!$acc& vx_out(length,svd), vc_out(length,svd) )
!$acc data present( rho_in, ex_out, ec_out, vx_out, vc_out )
!$acc host_data use_device( rho_in, ex_out, ec_out, vx_out, vc_out )
CALL xc_( length, srd, svd, rho_in, ex_out, ec_out, vx_out, vc_out )
!$acc end host_data
!$acc end data
!
ELSE