@@ -511,18 +511,18 @@ def test_ener(
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dict_to_return ["rmse_e" ] = (rmse_e , energy .size )
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dict_to_return ["rmse_ea" ] = (rmse_ea , energy .size )
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if not out_put_spin and find_force == 1 :
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- log .info (f"Force MAE : { mae_f :e} eV/A " )
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- log .info (f"Force RMSE : { rmse_f :e} eV/A " )
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+ log .info (f"Force MAE : { mae_f :e} eV/Å " )
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+ log .info (f"Force RMSE : { rmse_f :e} eV/Å " )
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dict_to_return ["mae_f" ] = (mae_f , size_f )
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dict_to_return ["rmse_f" ] = (rmse_f , size_f )
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if find_atom_pref == 1 :
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- log .info (f"Force weighted MAE : { mae_fw :e} eV/A " )
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- log .info (f"Force weighted RMSE: { rmse_fw :e} eV/A " )
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+ log .info (f"Force weighted MAE : { mae_fw :e} eV/Å " )
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+ log .info (f"Force weighted RMSE: { rmse_fw :e} eV/Å " )
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dict_to_return ["mae_fw" ] = (mae_fw , weight_sum )
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dict_to_return ["rmse_fw" ] = (rmse_fw , weight_sum )
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if out_put_spin and find_force == 1 :
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- log .info (f"Force atom MAE : { mae_fr :e} eV/A " )
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- log .info (f"Force atom RMSE : { rmse_fr :e} eV/A " )
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+ log .info (f"Force atom MAE : { mae_fr :e} eV/Å " )
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+ log .info (f"Force atom RMSE : { rmse_fr :e} eV/Å " )
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dict_to_return ["mae_fr" ] = (mae_fr , force_r .size )
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dict_to_return ["rmse_fr" ] = (rmse_fr , force_r .size )
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if out_put_spin and find_force_mag == 1 :
@@ -543,8 +543,8 @@ def test_ener(
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log .info (f"Atomic ener MAE : { mae_ae :e} eV" )
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log .info (f"Atomic ener RMSE : { rmse_ae :e} eV" )
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if dp .has_hessian :
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- log .info (f"Hessian MAE : { mae_h :e} eV/A ^2" )
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- log .info (f"Hessian RMSE : { rmse_h :e} eV/A ^2" )
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+ log .info (f"Hessian MAE : { mae_h :e} eV/Å ^2" )
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+ log .info (f"Hessian RMSE : { rmse_h :e} eV/Å ^2" )
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dict_to_return ["mae_h" ] = (mae_h , hessian .size )
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dict_to_return ["rmse_h" ] = (rmse_h , hessian .size )
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@@ -663,24 +663,24 @@ def print_ener_sys_avg(avg: dict[str, float]) -> None:
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log .info (f"Energy MAE/Natoms : { avg ['mae_ea' ]:e} eV" )
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log .info (f"Energy RMSE/Natoms : { avg ['rmse_ea' ]:e} eV" )
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if "rmse_f" in avg :
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- log .info (f"Force MAE : { avg ['mae_f' ]:e} eV/A " )
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- log .info (f"Force RMSE : { avg ['rmse_f' ]:e} eV/A " )
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+ log .info (f"Force MAE : { avg ['mae_f' ]:e} eV/Å " )
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+ log .info (f"Force RMSE : { avg ['rmse_f' ]:e} eV/Å " )
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if "rmse_fw" in avg :
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- log .info (f"Force weighted MAE : { avg ['mae_fw' ]:e} eV/A " )
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- log .info (f"Force weighted RMSE: { avg ['rmse_fw' ]:e} eV/A " )
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+ log .info (f"Force weighted MAE : { avg ['mae_fw' ]:e} eV/Å " )
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+ log .info (f"Force weighted RMSE: { avg ['rmse_fw' ]:e} eV/Å " )
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else :
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- log .info (f"Force atom MAE : { avg ['mae_fr' ]:e} eV/A " )
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+ log .info (f"Force atom MAE : { avg ['mae_fr' ]:e} eV/Å " )
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log .info (f"Force spin MAE : { avg ['mae_fm' ]:e} eV/uB" )
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- log .info (f"Force atom RMSE : { avg ['rmse_fr' ]:e} eV/A " )
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+ log .info (f"Force atom RMSE : { avg ['rmse_fr' ]:e} eV/Å " )
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log .info (f"Force spin RMSE : { avg ['rmse_fm' ]:e} eV/uB" )
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if "rmse_v" in avg :
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log .info (f"Virial MAE : { avg ['mae_v' ]:e} eV" )
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log .info (f"Virial RMSE : { avg ['rmse_v' ]:e} eV" )
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log .info (f"Virial MAE/Natoms : { avg ['mae_va' ]:e} eV" )
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log .info (f"Virial RMSE/Natoms : { avg ['rmse_va' ]:e} eV" )
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if "rmse_h" in avg :
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- log .info (f"Hessian MAE : { avg ['mae_h' ]:e} eV/A ^2" )
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- log .info (f"Hessian RMSE : { avg ['rmse_h' ]:e} eV/A ^2" )
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+ log .info (f"Hessian MAE : { avg ['mae_h' ]:e} eV/Å ^2" )
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+ log .info (f"Hessian RMSE : { avg ['rmse_h' ]:e} eV/Å ^2" )
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def test_dos (
@@ -1070,7 +1070,7 @@ def test_wfc(
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rmse_f = rmse (wfc - test_data ["wfc" ][:numb_test ])
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log .info ("# number of test data : {numb_test:d} " )
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- log .info ("WFC RMSE : {rmse_f:e} eV/A " )
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+ log .info ("WFC RMSE : {rmse_f:e} eV/Å " )
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if detail_file is not None :
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detail_path = Path (detail_file )
@@ -1097,7 +1097,7 @@ def print_wfc_sys_avg(avg: dict) -> None:
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avg : np.ndarray
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array with summaries
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"""
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- log .info (f"WFC RMSE : { avg ['rmse' ]:e} eV/A " )
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+ log .info (f"WFC RMSE : { avg ['rmse' ]:e} eV/Å " )
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def test_polar (
@@ -1239,7 +1239,7 @@ def print_polar_sys_avg(avg: dict) -> None:
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avg : np.ndarray
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array with summaries
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"""
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- log .info (f"Polarizability RMSE : { avg ['rmse' ]:e} eV/A " )
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+ log .info (f"Polarizability RMSE : { avg ['rmse' ]:e} eV/Å " )
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def test_dipole (
@@ -1353,4 +1353,4 @@ def print_dipole_sys_avg(avg: dict) -> None:
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avg : np.ndarray
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array with summaries
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"""
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- log .info (f"Dipole RMSE : { avg ['rmse' ]:e} eV/A " )
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+ log .info (f"Dipole RMSE : { avg ['rmse' ]:e} eV/Å " )
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