diff --git a/devel/ccsd_gpu/NEED b/devel/ccsd_gpu/NEED index e6e6bc5..cf913f8 100644 --- a/devel/ccsd_gpu/NEED +++ b/devel/ccsd_gpu/NEED @@ -1,2 +1,2 @@ hartree_fock -utils_cc +utils_cc_gpu diff --git a/devel/ccsd_gpu/gpu.c b/devel/ccsd_gpu/gpu.c index ec8a100..c77a890 100644 --- a/devel/ccsd_gpu/gpu.c +++ b/devel/ccsd_gpu/gpu.c @@ -124,17 +124,26 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo // cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc); - for (size_t beta=iblock ; beta<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++beta) { - for (size_t b=0 ; b