From 2371798bdc8b1157439e9c69a9a269a583c8f0c9 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Thu, 15 Sep 2022 15:34:26 -0500 Subject: [PATCH] debugging cd block gemm --- src/ao_two_e_ints/cd_ao_ints.irp.f | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/ao_two_e_ints/cd_ao_ints.irp.f b/src/ao_two_e_ints/cd_ao_ints.irp.f index 318cf6be..19305d42 100644 --- a/src/ao_two_e_ints/cd_ao_ints.irp.f +++ b/src/ao_two_e_ints/cd_ao_ints.irp.f @@ -102,7 +102,7 @@ subroutine ao_map_fill_from_chol enddo endif - !$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2,kQ, & + !$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, & !$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_cd, & !$OMP n_integrals_1, buffer_i_1, buffer_values_1, & !$OMP n_integrals_2, buffer_i_2, buffer_values_2, & @@ -110,7 +110,7 @@ subroutine ao_map_fill_from_chol !$OMP DEFAULT(NONE) & !$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, & !$OMP chol_num_max, chol_num, unique_kpt_num, kpt_sparse_map, qktok2, minusk, & - !$OMP kl,kj,kjkl2,ints_jl, & + !$OMP kl,kj,kjkl2,ints_jl,kQ, & !$OMP kconserv, chol_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2) allocate( & @@ -124,6 +124,8 @@ subroutine ao_map_fill_from_chol !$OMP DO SCHEDULE(guided) do kk=1,kl + !print*,'debug' + !print*,kQ,kl,kj,kk ki = qktok2(minusk(kk),kQ) assert(ki == kconserv(kl,kk,kj)) if (ki>kl) cycle