Ye Luo
What is the purpose of the random.h5? Which introduced test needs it? Would like to avoid it.
@PDoakORNL the testing issue you saw is not unique to GPU. Even on CPU subtle compiler flag, library changes may cause divergent random walking trajectories. Here is what you can...
Forgot to mention, you may only test full precision builds by skipping them in mixed precision builds.
> How to access the size of the multideterminant wavefunction (number of dets) at estimator initialization time? What is the number of dets? Confused. It can be 2 (up/down). Or...
How the GPU binding of MPI processes are managed by the MPI launcher (mpirun/mpiexec). ctest was not aware of MPI capability. Due to the variants of MPI libraries and subtle...
CUDA_VISIBLE_DEVICES should not be an issue. Each test can only driver one GPU no matter how many GPUs are exposed unless your mpirun is smart and adjust CUDA_VISIBLE_DEVICES. When GPU...
I feel unnecessary to introduce ``. If we decide to allow such estimators still in the Hamiltonian input section, having `legacy_estimator` input style is more generic. Users needs to opt-in...
Don’t make a joke. It is as bad as it was.
Great! Thanks
I ran your input with current develop. It seems that once the extra electron is added, the inital VMC already goes wrong. I tried without Jastrow with AoS and SoA...