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alexandermath committed Oct 28, 2023
1 parent 2b1b739 commit 7b9084c
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion pyscf_ipu/nanoDFT/nanoDFT.py
Original file line number Diff line number Diff line change
Expand Up @@ -328,7 +328,7 @@ def nanoDFT(mol, opts):
print(grid_AO.shape, grid_weights.shape)
vals = jitted_nanoDFT(state, ERI, grid_AO, grid_weights)
logged_matrices, H_core, logged_energies, cycles = [np.asarray(a[0]).astype(np.float64) for a in vals] # Ensure CPU
print("Cycle Count: ", cycles/10**6, "[M]")
if opts.backend == "ipu": print("Cycle Count: ", cycles/10**6, "[M]")

# It's cheap to compute energy/hlgap on CPU in float64 from the logged values/matrices.
logged_E_xc = logged_energies[:, 3].copy()
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