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Optimized A1 in CCSD
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Anthony Scemama 2023-07-16 20:04:17 +02:00
parent 4ad7765127
commit 467f756379
1 changed files with 6 additions and 42 deletions
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48
src/ccsd/ccsd_space_orb_sub_chol.irp.f
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@ -1023,56 +1023,26 @@ subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta
double precision, allocatable :: X_vooo(:,:,:,:), Y_oooo(:,:,:,:) double precision, allocatable :: Y_oooo(:,:,:,:)
allocate(X_vooo(nV,nO,nO,nO), Y_oooo(nO,nO,nO,nO)) allocate(Y_oooo(nO,nO,nO,nO))
! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) ! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
!$omp parallel &
!$omp shared(nO,nV,A1,cc_space_v_oooo,cc_space_v_ovoo,X_vooo) &
!$omp private(u,v,i,j) &
!$omp default(none)
!$omp do collapse(2)
do j = 1, nO
do i = 1, nO
do v = 1, nO
do u = 1, nO
A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
enddo
enddo
enddo
enddo
!$omp end do nowait
! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) & ! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
!$omp do collapse(2)
do j = 1, nO
do i = 1, nO
do u = 1, nO
do a = 1, nV
X_vooo(a,u,i,j) = cc_space_v_ovoo(u,a,i,j)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
call dgemm('N','N', nO, nO*nO*nO, nV, & call dgemm('N','N', nO, nO*nO*nO, nV, &
1d0, t1 , size(t1,1), & 1d0, t1 , size(t1,1), &
X_vooo, size(X_vooo,1), & cc_space_v_vooo, size(cc_space_v_vooo,1), &
0d0, Y_oooo, size(Y_oooo,1)) 0d0, Y_oooo, size(Y_oooo,1))
!$omp parallel & !$omp parallel &
!$omp shared(nO,nV,A1,Y_oooo) &
!$omp private(u,v,i,j) & !$omp private(u,v,i,j) &
!$omp default(none) !$omp default(shared)
!$omp do collapse(2) !$omp do collapse(2)
do j = 1, nO do j = 1, nO
do i = 1, nO do i = 1, nO
do v = 1, nO do v = 1, nO
do u = 1, nO do u = 1, nO
A1(u,v,i,j) = A1(u,v,i,j) + Y_oooo(v,u,i,j) A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j)
enddo enddo
enddo enddo
enddo enddo
@ -1080,13 +1050,7 @@ subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
!$omp end do !$omp end do
!$omp end parallel !$omp end parallel
deallocate(X_vooo,Y_oooo) deallocate(Y_oooo)
! A1(u,v,i,j) += cc_space_v_vooo(a,v,i,j) * t1(u,a)
call dgemm('N','N', nO, nO*nO*nO, nV, &
1d0, t1 , size(t1,1), &
cc_space_v_vooo, size(cc_space_v_vooo,1), &
1d0, A1 , size(A1,1))
! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b) ! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
call dgemm('N','N', nO*nO, nO*nO, nV*nV, & call dgemm('N','N', nO*nO, nO*nO, nV*nV, &