diff --git a/env.set.local0 b/env.set.local0 index 24ab402..fe1f3c4 100644 --- a/env.set.local0 +++ b/env.set.local0 @@ -15,7 +15,7 @@ module load cmake #module load libcint #export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/ndmeier/libraries/libcint/lib64 #export LIBCINT_PATH=/home/ndmeier/libraries/libcint -export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/paulzim/libcint-master/ +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/paulzim/libcint-master/lib64 export LIBCINT_PATH=/home/paulzim/libcint-master/ diff --git a/src/integrals/cuda_util.cpp b/src/integrals/cuda_util.cpp index 8926b9f..1e8b47f 100644 --- a/src/integrals/cuda_util.cpp +++ b/src/integrals/cuda_util.cpp @@ -1171,6 +1171,9 @@ int invert_cusolver(int N, double* A, cusolverDnHandle_t& cu_hdl) void solve_axeb_gpu(int dim, double* A, double* b, cusolverDnHandle_t& cu_hdl) { + #if !USE_ACC + solve_axeb(dim,A,b); + #else int* d_info = new int[1]; int* d_ipiv = new int[dim]; double* d_X = new double[dim]; @@ -1212,5 +1215,7 @@ void solve_axeb_gpu(int dim, double* A, double* b, cusolverDnHandle_t& cu_hdl) delete [] d_ipiv; delete [] d_X; + #endif + return; }