LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 10:05:57 +01:00
Code Issues Releases Wiki Activity

Nested parallelism in 4idx

Browse Source
This commit is contained in:
Anthony Scemama 2017-12-12 16:26:48 +01:00
parent 174496c523
commit a6ed2457b4
2 changed files with 20 additions and 34 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/Hartree_Fock/Fock_matrix.irp.f
View File

@ -219,7 +219,7 @@ END_PROVIDER
ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0
!$OMP DO SCHEDULE(dynamic)
!$OMP DO SCHEDULE(dynamic,64)
!DIR$ NOVECTOR
do i8=0_8,ao_integrals_map%map_size
n_elements = n_elements_max

52
src/FourIdx/four_index_slave.irp.f
View File

@ -133,6 +133,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
!open(unit=10,file='OUTPUT',form='FORMATTED')
! END INPUT DATA
call omp_set_nested(.true.)
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, &
!$OMP a_start,a_end,b_start,b_end,c_start,c_end,d_start,d_end,&
!$OMP i_start,i_end,j_start,j_end,k_start,k_end,l_start,l_end,&
@ -140,8 +141,6 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
!$OMP matrix_B,l_pointer,thread,task_id) &
!$OMP PRIVATE(key,value,T,U,V,i,j,k,l,idx,ik,ll, &
!$OMP a,b,c,d,p,q,tmp,T2d,V2d,ii,zmq_socket_push)
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
integer(ZMQ_PTR) :: zmq_socket_push
integer(ZMQ_PTR), external :: new_zmq_push_socket
@ -149,13 +148,10 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end), &
V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end), &
V(i_start:i_end, k_start:k_end), &
T(k_start:k_end, a_start:a_end))
allocate( U(a_start:a_end, c_start:c_end, b_start:b_end) )
!$OMP DO SCHEDULE(dynamic)
!$OMP DO SCHEDULE(dynamic,1)
do d=d_start,d_end
U = 0.d0
do l=l_start,l_end
@ -163,6 +159,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
cycle
endif
allocate( T2d((i_end-i_start+1)*(k_end-k_start+2)/2, j_start:j_end) )
ii=l_pointer(l)
do j=j_start,j_end
!DIR$ VECTOR NONTEMPORAL
@ -174,13 +171,21 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
enddo
enddo
allocate (V2d((i_end-i_start+1)*(k_end-k_start+2)/2, b_start:b_end))
call DGEMM('N','N', ishft( (i_end-i_start+1)*(i_end-i_start+2), -1),&
(d-b_start+1), &
(j_end-j_start+1), 1.d0, &
T2d(1,j_start), size(T2d,1), &
matrix_B(j_start,b_start), size(matrix_B,1),0.d0, &
V2d(1,b_start), size(V2d,1) )
deallocate(T2d)
!$OMP PARALLEL DEFAULT(NONE) SHARED(a_array_ik,a_array_j,a_array_value, &
!$OMP a_start,b_start,b_end,c_start,c_end,i_start,k_start,k_end, &
!$OMP matrix_B,U,l,d,V2d,i_end,a_end) &
!$OMP PRIVATE(T,V,i,k,ik)
allocate( V(i_start:i_end, k_start:k_end), T(k_start:k_end, a_start:a_end))
!$OMP DO SCHEDULE(static,1)
do b=b_start,d
ik = 0
do k=k_start,k_end
@ -190,42 +195,18 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
enddo
enddo
! T = 0.d0
! do a=a_start,b
! do k=k_start,k_end
! do i=i_start,k
! T(k,a) = T(k,a) + V(i,k)*matrix_B(i,a)
! enddo
! do i=k+1,i_end
! T(k,a) = T(k,a) + V(k,i)*matrix_B(i,a)
! enddo
! enddo
! enddo
call DSYMM('L','U', (k_end-k_start+1), (b-a_start+1), &
1.d0, &
V(i_start,k_start), size(V,1), &
matrix_B(i_start,a_start), size(matrix_B,1),0.d0, &
T(k_start,a_start), size(T,1) )
! do c=c_start,b
! do a=a_start,c
! do k=k_start,k_end
! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
! enddo
! enddo
! enddo
call DGEMM('T','N', (b-a_start+1), (b-c_start+1), &
(k_end-k_start+1), matrix_B(l, d), &
T(k_start,a_start), size(T,1), &
matrix_B(k_start,c_start), size(matrix_B,1), 1.d0, &
U(a_start,c_start,b), size(U,1) )
! do c=b+1,c_end
! do a=a_start,b
! do k=k_start,k_end
! U(a,c,b) = U(a,c,b) + T(k,a)*matrix_B(k,c)*matrix_B(l,d)
! enddo
! enddo
! enddo
if (b < b_end) then
call DGEMM('T','N', (b-a_start+1), (c_end-b), &
(k_end-k_start+1), matrix_B(l, d), &
@ -234,11 +215,15 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
U(a_start,b+1,b), size(U,1) )
endif
enddo
deallocate(T,V)
!$OMP END PARALLEL
deallocate(V2d)
enddo
idx = 0_8
allocate( key(i_max*j_max*k_max), value(i_max*j_max*k_max) )
integer :: p, q
do b=b_start,d
q = b+ishft(d*d-d,-1)
@ -259,6 +244,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
enddo
call four_idx_push_results(zmq_socket_push, key, value, idx, -task_id)
deallocate(key,value)
!WRITE OUTPUT
! OMP CRITICAL
@ -279,7 +265,7 @@ subroutine four_index_transform_slave_work(map_a,matrix_B,LDB, &
enddo
!$OMP END DO
deallocate(key,value,V,T,U,T2d,V2d)
deallocate(U)
!$OMP BARRIER
!$OMP MASTER
call four_idx_push_results(zmq_socket_push, 0_8, 0.d0, 0, task_id)