From ccf6a5ae391073cbc4ec62323e36ce5bbf673e7e Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 2 Aug 2023 14:09:02 -0700 Subject: [PATCH] missed ga_destroy for 2d DM --- src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F index bcdbaba065..cca5e44c4b 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F @@ -1391,6 +1391,13 @@ subroutine tddft_grad_compute_g(rtdb,ihdl_geom,ihdl_bfao,tda,nat, if (.not.ga_destroy(g_rhs_xc(1))) + call errquit(pname//"could not destroy g_rhs_xc",0,GA_ERR) c + if (xc_gotxc().and.(.not.dm3d)) then + do ip = 1, 2*ipol + if (.not.ga_destroy(g_dtmp(ip))) + 1 call errquit(pname//"could not destroy g_dtmp_ao", 0, + 2 GA_ERR) + enddo + endif c do ip = 1, ipol if (.not.ga_destroy(g_d(0+ip)))