PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-09-12 22:08:31 +02:00
Code Releases Activity

debugging cd block gemm

Browse Source
This commit is contained in:
Kevin Gasperich 2022-09-15 15:34:26 -05:00
parent 0335f08082
commit 2371798bdc
1 changed files with 4 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/ao_two_e_ints/cd_ao_ints.irp.f
View File

@ -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