The FTorch tutorial outputs are still showing the Skala-1.0 results, while the checkpoint and instructions were updated for Skala-1.1, for example in the output the lines for loading the atomic features are missing, furthermore all numeric numbers mismatch.
The correct output should be:
[1] Loading model from ./skala-1.1.fun
[2] Loading features from ./features
-> Loading atomic_grid_size_bound_shape
-> Loading coarse_0_atomic_coords
-> Loading grad
-> Loading grid_coords
-> Loading kin
-> Loading atomic_grid_sizes
-> Loading atomic_grid_weights
-> Loading grid_weights
-> Loading density
[3] Preparing input dictionary
[4] Running model inference
[5] Computing XC energy = sum(exc * grid_weights)
-> E_xc = -6.24491437792573E-01
[6] Extracting vxc components
[7] Gradient means (dexc/dx)
-> mean(dexc/d_density) = -4.22419335262521E-03
-> mean(dexc/d_grad) = 7.34686947724400E-14
-> mean(dexc/d_kin) = -9.29253735658196E-04
-> mean(dexc/d_grid_coords) = -6.87739518316912E-15
-> mean(dexc/d_grid_weights) = -3.47625888953444E-02
-> mean(dexc/d_coarse_0_atomic_coords) = 6.74534920784954E-11
[8] Accessing tensor data as Fortran arrays
-> exc: shape = (19616)
[ -2.27818608240367E-01 -2.27817104148283E-01 -2.27798286191804E-01 ...]
-> dexc/d_density: shape = (19616, 2)
[[ -7.42783701343921E-15 -2.88117252256267E-12 -9.41193381837591E-11 ...]
[ -7.42783701343921E-15 -2.88117252256267E-12 -9.41193381837591E-11 ...]]
-> dexc/d_grad: shape = (19616, 3, 2)
[[[ -2.26087793682497E-19 -8.04381692417593E-16 -9.40376765067130E-14 ...]
[ 7.74835723433842E-31 2.99945981309767E-28 9.57635302305716E-27 ...]]
[[ ... ]]]
-> dexc/d_kin: shape = (19616, 2)
[[ 7.35445499050557E-16 2.85382228628491E-13 9.36659695851134E-12 ...]
[ 7.35445499050557E-16 2.85382228628491E-13 9.36659695851134E-12 ...]]
-> dexc/d_grid_coords: shape = (3, 19616)
[[ -1.18742738203596E-20 -4.99830311741504E-29 1.59096762782194E-21 ...]
[ -4.23435244490882E-17 -1.78174745984425E-25 5.66422957219616E-18 ...]]
-> dexc/d_grid_weights: shape = (19616)
[ -2.27818608240367E-01 -2.27817104148283E-01 -2.27798286191804E-01 ...]
-> dexc/d_coarse_0_atomic_coords: shape = (3, 2)
[[ -1.68408204319782E-11 -9.23455002109453E-12 7.69511908655255E-04]
[ ...]]
The FTorch tutorial outputs are still showing the Skala-1.0 results, while the checkpoint and instructions were updated for Skala-1.1, for example in the output the lines for loading the atomic features are missing, furthermore all numeric numbers mismatch.
The correct output should be: