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Update LD_LIBRARY_PATH for libcint path #83

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Merged
alstark1 merged 2 commits into from
Apr 1, 2026
Merged

Update LD_LIBRARY_PATH for libcint path #83

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eea553d
Update LD_LIBRARY_PATH for libcint path
Vaibhav-Chemistry Apr 1, 2026
d4d851d
Add conditional compilation for GPU solver
alstark1 Apr 1, 2026
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2 changes: 1 addition & 1 deletion env.set.local0
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Original file line number Diff line number Diff line change
Expand Up @@ -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/


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5 changes: 5 additions & 0 deletions src/integrals/cuda_util.cpp
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Expand Up @@ -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];
Expand Down Expand Up @@ -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;
}
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