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@ -470,46 +470,46 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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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_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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! 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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call dgemm('N','N', nO, nO*nO*nO, nV, &
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! 1d0, t1 , size(t1,1), &
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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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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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0d0, Y_oooo, size(Y_oooo,1))
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!
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! !$omp parallel &
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!$omp parallel &
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! !$omp private(u,v,i,j) &
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!$omp private(u,v,i,j) &
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! !$omp default(shared)
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!$omp default(shared)
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! !$omp do collapse(2)
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!$omp do collapse(2)
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! do j = 1, nO
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do j = 1, nO
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! do i = 1, nO
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do i = 1, nO
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! do v = 1, nO
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do v = 1, nO
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! do u = 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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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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! 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 do
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! !$omp end parallel
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!$omp end parallel
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!
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! deallocate(Y_oooo)
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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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! 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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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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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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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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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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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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1d0, A1, size(A1,1) * size(A1,2), &
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! tau, size(tau,1) * size(tau,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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0d0, r2, size(r2,1) * size(r2,2))
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!
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! deallocate(A1)
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deallocate(A1)
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call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau, &
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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_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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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
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r2)
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r2)
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double precision, allocatable :: X_oovv(:,:,:,:)
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double precision, allocatable :: X_oovv(:,:,:,:)
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@ -67,6 +67,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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double* cc_space_v_oooo,
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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_vooo,
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double* cc_space_v_oovv,
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double* cc_space_v_oovv,
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double* cc_space_v_vvoo,
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double* r2)
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double* r2)
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{
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{
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double* d_tau;
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double* d_tau;
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@ -121,24 +122,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
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cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
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cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
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cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
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lda = cholesky_mo_num * nV;
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#pragma omp sections
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cudaMalloc((void **)&d_tmp_cc, lda * nV * sizeof(double));
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alpha=1.0; beta=0.0;
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m=cholesky_mo_num*nV; n=nV; k=nO;
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A = d_cc_space_v_vo_chol; B = d_t1; C = d_tmp_cc;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, m, B, k, &beta, C, m);
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double* d_tmp_cc2;
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cudaMalloc((void **)&d_tmp_cc2, cholesky_mo_num*nV*sizeof(double));
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double* d_B1;
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cudaMalloc((void**)&d_B1, nV*nV*BLOCK_SIZE*sizeof(double));
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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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{
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#pragma omp section
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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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for (size_t i=0 ; i<nO*nO*nV*nV ; ++i)
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@ -146,6 +130,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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r2[i] += cc_space_v_oovv[i];
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r2[i] += cc_space_v_oovv[i];
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}
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}
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/*
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#pragma omp section
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#pragma omp section
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{
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{
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double* d_cc_space_v_vooo;
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double* d_cc_space_v_vooo;
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@ -159,9 +144,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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beta = 0.0;
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beta = 0.0;
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m=nO ; n=nO*nO*nO; k=nV;
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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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A = d_t1 ; lda = nO;
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B = d_cc_space_v_vooo ; ldb = nO;
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B = d_cc_space_v_vooo ; ldb = nV;
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C = d_Y_oooo; ldc = 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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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudaFree(d_cc_space_v_vooo);
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cudaFree(d_cc_space_v_vooo);
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double* d_A1;
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double* d_A1;
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@ -181,9 +166,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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for (int i=0 ; i<nO ; ++i) {
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for (int i=0 ; i<nO ; ++i) {
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alpha = 1.0;
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alpha = 1.0;
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beta = 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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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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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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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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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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@ -200,8 +185,8 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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A = d_tau ; lda = nO*nO;
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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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B = d_cc_space_v_vvoo ; ldb = nV*nV;
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C = d_A1; ldc = nO*nO;
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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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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudafree(d_cc_space_v_vvoo);
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cudaFree(d_cc_space_v_vvoo);
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alpha = 1.0;
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alpha = 1.0;
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beta = 0.0;
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beta = 0.0;
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@ -209,12 +194,31 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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A = d_A1 ; lda = 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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B = d_tau ; ldb = nO*nO;
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C = d_r2; ldc = 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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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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cudafree(A1);
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cudaFree(d_A1);
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}
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}
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*/
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}
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}
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lda = cholesky_mo_num * nV;
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cudaMalloc((void **)&d_tmp_cc, lda * nV * sizeof(double));
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alpha=1.0; beta=0.0;
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m=cholesky_mo_num*nV; n=nV; k=nO;
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A = d_cc_space_v_vo_chol; B = d_t1; C = d_tmp_cc;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, m, B, k, &beta, C, m);
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double* d_tmp_cc2;
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cudaMalloc((void **)&d_tmp_cc2, cholesky_mo_num*nV*sizeof(double));
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double* d_B1;
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cudaMalloc((void**)&d_B1, nV*nV*BLOCK_SIZE*sizeof(double));
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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 omp for
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#pragma omp for
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for (size_t gam=0 ; gam<nV ; ++gam)
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for (size_t gam=0 ; gam<nV ; ++gam)
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{
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{
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@ -6,7 +6,7 @@ module gpu_module
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interface
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interface
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subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1,tau,&
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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_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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cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
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r2) bind(C)
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r2) bind(C)
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import c_int, c_double
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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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integer(c_int), value :: nO, nV, cholesky_mo_num
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@ -17,6 +17,7 @@ module gpu_module
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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_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_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(in) :: cc_space_v_oovv(nO,nO,nV,nV)
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real(c_double), intent(in) :: cc_space_v_vvoo(nV,nV,nO,nO)
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real(c_double), intent(out) :: r2(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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end subroutine
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