From 742ce1e520e9e7ce66a51fbc1e7a2a8d272fa432 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 2 Aug 2023 14:20:56 -0700 Subject: [PATCH] fix --- src/nwdft/grid/grid_quadv0.F | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/nwdft/grid/grid_quadv0.F b/src/nwdft/grid/grid_quadv0.F index 49917d3255..3e03cf6b2f 100644 --- a/src/nwdft/grid/grid_quadv0.F +++ b/src/nwdft/grid/grid_quadv0.F @@ -167,7 +167,7 @@ subroutine grid_quadv0_gen(rtdb, g_dens, g_vxc, integer nshells_bas,nbf_mxnbf_ce2 integer basis,g_dens_org(2) integer type,ndim,dims(3) - integer dft_npatch + integer dft_npatch, iptr external dft_npatch #ifdef SOLARIS @@ -462,17 +462,18 @@ subroutine grid_quadv0_gen(rtdb, g_dens, g_vxc, endif do isp=1,ipol do ii=1,nmat+1 + iptr=ii+(isp-1)*(nmat+1) if(ndim.eq.3) then - g_dens = + g_dens(iptr) = = dft_npatch(g_dens_org,ii,nbf_ao,geom,ao_bas_han) endif c DM in last position is the scf DM call util_ga_mat_reduce(nbf_ao,nctrs,int_mb(icetobfr), - A g_dens, 1, + A g_dens(iptr), 1, A dbl_mb(irdens_atom+(isp-1)*nctrs*nctrs), 'absmax', & dbl_mb(iscr), nbf_ao_mxnbf_ce,.false.) if(ndim.eq.3) then - if (.not. ga_destroy(g_dens)) call errquit + if (.not. ga_destroy(g_dens(iptr))) call errquit P (pname//'failed destroy',g_dens,GA_ERR) endif enddo