Excited state nodes, docs, and an example (#42) #3
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* Add nodes for NACR and phase-less loss * NACR node now does NACR_ij * ΔE_ij * dE should be E_j - E_i * remove parent expansion * Update NACR implementation 1. Fix a bug where the charges tensor is incorrectly sliced. 2. Add corresponding tests to NACR layers. * Fix a bug on calculating the phase-less loss When the predicted vector is not in the same quadrant as the true value, the calculated loss would be smaller than the correct one. This might cause training process slower or stuck. * Fix a bug in new MSE implementation * Fix a bug in setting up custom kernels Now "auto" will use pytorch when numba or cupy is not installed * Add nodes and example for excited states * Update changelog and rename example file * update example for excited states * move excited states into subdirectories * fix import order and make excited states import by default * update documentation * documentation update --------- Co-authored-by: Nicholas Lubbers <hippynn@lanl.gov>
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Add nodes for NACR and phase-less loss
NACR node now does NACR_ij * ΔE_ij
dE should be E_j - E_i
remove parent expansion
Update NACR implementation
When the predicted vector is not in the same quadrant as the true value, the calculated loss would be smaller than the correct one. This might cause training process slower or stuck.
Fix a bug in new MSE implementation
Fix a bug in setting up custom kernels
Now "auto" will use pytorch when numba or cupy is not installed
Add nodes and example for excited states
Update changelog and rename example file
update example for excited states
move excited states into subdirectories
fix import order and make excited states import by default
update documentation
documentation update