diff --git a/devel/ccsd_gpu/gpu.c b/devel/ccsd_gpu/gpu.c index 346a6cd..3deb9b9 100644 --- a/devel/ccsd_gpu/gpu.c +++ b/devel/ccsd_gpu/gpu.c @@ -303,6 +303,34 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo B = d_Y_oovv; ldb = nO*nO; C = d_r2; ldc = nO*nO; cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc); + + double * Y_oovv = malloc(nO*nO*nV*nV*sizeof(double)); + lda=nO*nO; + cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_Y_oovv, lda, Y_oovv, lda); + cudaFree(d_Y_oovv); + + double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double)); + lda=nO*nO; + cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda); + + for (int j=0 ; j