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Prepared for more DGEMM
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@ -457,102 +457,60 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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integer :: u,v,i,j,beta,gam,a,b
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double precision :: max_r2_local
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integer :: block_size, iblock, k
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block_size = 16
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call set_multiple_levels_omp(.False.)
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!$omp parallel &
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!$omp shared(nO,nV,r2,cc_space_v_oovv) &
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!$omp private(u,v,gam,beta) &
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!$omp default(none)
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!$omp do
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do gam = 1, nV
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do beta = 1, nV
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do v = 1, nO
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do u = 1, nO
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r2(u,v,beta,gam) = cc_space_v_oovv(u,v,beta,gam)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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double precision, allocatable :: A1(:,:,:,:)
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allocate(A1(nO,nO,nO,nO))
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call compute_A1_chol(nO,nV,t1,t2,tau,A1)
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call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
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1d0, A1, size(A1,1) * size(A1,2), &
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tau, size(tau,1) * size(tau,2), &
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1d0, r2, size(r2,1) * size(r2,2))
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deallocate(A1)
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double precision, allocatable :: Y_oooo(:,:,:,:)
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allocate(Y_oooo(nO,nO,nO,nO))
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integer :: block_size, iblock, k
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block_size = 16
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double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
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double precision, dimension(:,:), allocatable :: tmp_cc2
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! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
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! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
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call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau,cc_space_v_vo_chol, &
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cc_space_v_vv_chol, r2)
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! call dgemm('N','N', nO, nO*nO*nO, nV, &
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! 1d0, t1 , size(t1,1), &
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! cc_space_v_vooo, size(cc_space_v_vooo,1), &
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! 0d0, Y_oooo, size(Y_oooo,1))
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!
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! !$omp parallel &
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! !$omp private(u,v,i,j) &
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! !$omp default(shared)
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! !$omp do collapse(2)
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! do j = 1, nO
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! do i = 1, nO
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! do v = 1, nO
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! do u = 1, nO
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! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j)
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! enddo
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! enddo
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! enddo
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! enddo
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! !$omp end do
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! !$omp end parallel
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!
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! deallocate(Y_oooo)
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!
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! ! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
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! call dgemm('N','N', nO*nO, nO*nO, nV*nV, &
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! 1d0, tau , size(tau,1) * size(tau,2), &
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! cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), &
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! 1d0, A1 , size(A1,1) * size(A1,2))
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!
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! call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
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! 1d0, A1, size(A1,1) * size(A1,2), &
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! tau, size(tau,1) * size(tau,2), &
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! 0d0, r2, size(r2,1) * size(r2,2))
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!
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! deallocate(A1)
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! allocate(tmp_cc(cholesky_mo_num,nV,nV))
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! call gemm0(nO, nV, cholesky_mo_num, cc_space_v_vo_chol, t1, tmp_cc)
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!
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!! call dgemm('N','N', cholesky_mo_num*nV, nV, nO, 1.d0, &
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!! cc_space_v_vo_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_mo_num*nV)
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!
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! call set_multiple_levels_omp(.False.)
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!
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! !$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a)
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! allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV))
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! !$OMP DO
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! do gam = 1, nV
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!!
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! do a=1,nV
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! do k=1,cholesky_mo_num
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! tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
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! enddo
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! enddo
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!
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! do iblock = 1, nV, block_size
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!
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! call gemm1(iblock-1, nV, cholesky_mo_num, tmp_cc, cc_space_v_vv_chol(1,1,gam), tmpB1)
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!
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!! call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, &
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!! -1.d0, tmp_cc(1,1,iblock), cholesky_mo_num, &
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!! cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, &
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!! 0.d0, tmpB1, nV*block_size)
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!
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! call gemm2(iblock-1, nV, cholesky_mo_num, tmp_cc2, cc_space_v_vv_chol, tmpB1)
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!
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!! call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, &
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!! cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, &
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!! tmp_cc2, cholesky_mo_num, &
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!! 1.d0, tmpB1, nV*block_size)
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!
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! do beta = iblock, min(nV, iblock+block_size-1)
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! do b = 1, nV
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! do a = 1, nV
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! B1(a,b,beta-iblock+1) = tmpB1(a,beta-iblock+1,b)
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! enddo
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! enddo
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! enddo
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!
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! call gemm3(iblock-1, nO, nV, gam-1, tau, B1, r2)
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!
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!! call dgemm('N','N',nO*nO,min(block_size, nV-iblock+1),nV*nV, &
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!! 1d0, tau, nO*nO, &
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!! B1 , nV*nV, &
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!! 1d0, r2(1,1,iblock,gam), nO*nO)
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! enddo
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!
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! enddo
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! !$OMP ENDDO
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!
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! deallocate(B1, tmpB1, tmp_cc2)
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! !$OMP END PARALLEL
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!
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! deallocate(tmp_cc)
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call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau, &
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cc_space_v_vo_chol, cc_space_v_vv_chol, &
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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, &
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r2)
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double precision, allocatable :: X_oovv(:,:,:,:)
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allocate(X_oovv(nO,nO,nV,nV))
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@ -1021,58 +979,6 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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end
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! A1
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subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
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implicit none
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integer, intent(in) :: nO,nV
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double precision, intent(in) :: t1(nO, nV)
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double precision, intent(in) :: t2(nO, nO, nV, nV)
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double precision, intent(in) :: tau(nO, nO, nV, nV)
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double precision, intent(out) :: A1(nO, nO, nO, nO)
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integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta
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double precision, allocatable :: Y_oooo(:,:,:,:)
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allocate(Y_oooo(nO,nO,nO,nO))
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! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
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! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
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call dgemm('N','N', nO, nO*nO*nO, nV, &
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1d0, t1 , size(t1,1), &
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cc_space_v_vooo, size(cc_space_v_vooo,1), &
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0d0, Y_oooo, size(Y_oooo,1))
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!$omp parallel &
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!$omp private(u,v,i,j) &
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!$omp default(shared)
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!$omp do collapse(2)
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do j = 1, nO
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do i = 1, nO
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do v = 1, nO
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do u = 1, nO
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A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j) + Y_oooo(v,u,j,i) + Y_oooo(u,v,i,j)
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enddo
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enddo
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enddo
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(Y_oooo)
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! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
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call dgemm('N','N', nO*nO, nO*nO, nV*nV, &
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1d0, tau , size(tau,1) * size(tau,2), &
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cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), &
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1d0, A1 , size(A1,1) * size(A1,2))
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end
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! g_occ
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@ -1,5 +1,6 @@
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <omp.h>
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#include <cublas_v2.h>
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#include <cuda_runtime.h>
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@ -63,6 +64,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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double* tau,
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double* cc_space_v_vo_chol,
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double* cc_space_v_vv_chol,
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double* cc_space_v_oooo,
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double* cc_space_v_vooo,
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double* cc_space_v_oovv,
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double* r2)
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{
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double* d_tau;
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@ -134,6 +138,83 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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double* d_tmpB1;
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cudaMalloc((void**)&d_tmpB1, nV*BLOCK_SIZE*nV*sizeof(double));
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#pragma sections
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{
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#pragma omp section
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for (size_t i=0 ; i<nO*nO*nV*nV ; ++i)
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{
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r2[i] += cc_space_v_oovv[i];
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}
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#pragma omp section
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{
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double* d_cc_space_v_vooo;
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cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
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cublasSetMatrix(nV*nO, nO*nO, sizeof(double), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
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double* d_Y_oooo;
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cudaMalloc((void**)&d_Y_oooo, nO*nO*nO*nO*sizeof(double));
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alpha = 1.0;
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beta = 0.0;
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m=nO ; n=nO*nO*nO; k=nV;
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A = d_t1 ; lda = nO;
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B = d_cc_space_v_vooo ; ldb = nO;
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C = d_Y_oooo; ldc = nO;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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cudaFree(d_cc_space_v_vooo);
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double* d_A1;
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cudaMalloc((void**)&d_A1, nO*nO*nO*nO*sizeof(double));
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double* d_cc_space_v_oooo;
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cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
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cublasSetMatrix(nO*nO, nO*nO, sizeof(double), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
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alpha = 1.0;
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beta = 1.0;
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A = d_cc_space_v_oooo; lda = nO*nO;
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B = d_Y_oooo; ldb = nO*nO;
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C = d_A1; ldc = nO*nO;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nO*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
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for (int j=0 ; j<nO ; ++j) {
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for (int i=0 ; i<nO ; ++i) {
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alpha = 1.0;
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beta = 1.0;
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A = d_A1[nO*nO*(i+nO*j)]; lda = nO;
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B = d_Y_oooo[nO*nO*(j+nO*i)]; ldb = nO;
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C = d_A1[nO*nO*(i+nO*j)]; ldc = nO;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
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}
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}
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cudaFree(d_Y_oooo);
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double* d_cc_space_v_vvoo;
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cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
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cublasSetMatrix(nV*nV, nO*nO, sizeof(double), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
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alpha = 1.0;
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beta = 1.0;
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m=nO*nO ; n=nO*nO; k=nV*nV;
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A = d_tau ; lda = nO*nO;
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B = d_cc_space_v_vvoo ; ldb = nV*nV;
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C = d_A1; ldc = nO*nO;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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cudafree(d_cc_space_v_vvoo);
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alpha = 1.0;
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beta = 0.0;
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m=nO*nO ; n=nV*nV; k=nO*nO;
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A = d_A1 ; lda = nO*nO;
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B = d_tau ; ldb = nO*nO;
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C = d_r2; ldc = nO*nO;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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cudafree(A1);
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}
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}
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#pragma omp for
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for (size_t gam=0 ; gam<nV ; ++gam)
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{
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@ -4,14 +4,19 @@ module gpu_module
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implicit none
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interface
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subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, &
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t1,tau,cc_space_v_vo_chol,cc_space_v_vv_chol, r2) bind(C)
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subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1,tau,&
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cc_space_v_vo_chol,cc_space_v_vv_chol, &
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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, &
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r2) bind(C)
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import c_int, c_double
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integer(c_int), value :: nO, nV, cholesky_mo_num
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real(c_double), intent(in) :: t1(nO,nV)
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real(c_double), intent(in) :: tau(nO,nO,nV,nV)
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real(c_double), intent(in) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
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real(c_double), intent(in) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
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real(c_double), intent(in) :: cc_space_v_oooo(nO,nO,nO,nO)
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real(c_double), intent(in) :: cc_space_v_vooo(nV,nO,nO,nO)
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real(c_double), intent(in) :: cc_space_v_oovv(nO,nO,nV,nV)
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real(c_double), intent(out) :: r2(nO,nO,nV,nV)
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end subroutine
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