Index

B

beta (dfa_recommender.net.MySoftplus attribute), [1]

C

calc_powerspec() (dfa_recommender.df_class.DensityFitting method), [1] calc_utilities() (dfa_recommender.df_class.DensityFitting method), [1] call_bn() (in module dfa_recommender.net), [1]

compensate_charges() (dfa_recommender.df_class.DensityFitting method), [1] construct_aux() (dfa_recommender.df_class.DensityFitting method), [1] convert_CP2e3nn() (dfa_recommender.df_class.DensityFitting method), [1]

D

DensityFitting (class in dfa_recommender.df_class), [1] df_l2_normalize() (in module dfa_recommender.vat), [1] dfa_recommender.dataset module, [1] dfa_recommender.df_class module, [1] dfa_recommender.df_utils module, [1] dfa_recommender.evaluate module, [1]

dfa_recommender.ml_utils module, [1] dfa_recommender.net module, [1] dfa_recommender.sampler module, [1] dfa_recommender.vat module, [1]

E

ElementalGate (class in dfa_recommender.net), [1]

evaluate_regressor() (in module dfa_recommender.evaluate), [1] extra_repr() (dfa_recommender.net.MySoftplus method), [1]

F

finalMLP (class in dfa_recommender.net), [1] forward() (dfa_recommender.net.ElementalGate method), [1] (dfa_recommender.net.finalMLP method), [1] (dfa_recommender.net.GatedNetwork method), [1] (dfa_recommender.net.MLP method), [1] (dfa_recommender.net.MySoftplus method), [1] (dfa_recommender.net.TiledMultiLayerNN method), [1]

G

GatedNetwork (class in dfa_recommender.net), [1] get_dab() (dfa_recommender.df_class.DensityFitting method), [1] get_df_coeffs() (dfa_recommender.df_class.DensityFitting method), [1]

get_molecule() (in module dfa_recommender.df_class), [1] get_spectra() (in module dfa_recommender.df_utils), [1] get_subtracted_spectra() (in module dfa_recommender.df_utils), [1]

I

InfiniteSampler (class in dfa_recommender.sampler), [1]

L

loop() (dfa_recommender.sampler.InfiniteSampler method), [1]

M

MLP (class in dfa_recommender.net), [1] module dfa_recommender.dataset, [1] dfa_recommender.df_class, [1] dfa_recommender.df_utils, [1] dfa_recommender.evaluate, [1] dfa_recommender.ml_utils, [1] dfa_recommender.net, [1] dfa_recommender.sampler, [1] dfa_recommender.vat, [1]

MySoftplus (class in dfa_recommender.net), [1]

N

numpy_to_dataset() (in module dfa_recommender.ml_utils), [1]

P

pad_df_coeffs() (dfa_recommender.df_class.DensityFitting method), [1]

R

regVAT (class in dfa_recommender.vat), [1]

S

SubsetDataset (class in dfa_recommender.dataset), [1]

T

threshold (dfa_recommender.net.MySoftplus attribute), [1] TiledMultiLayerNN (class in dfa_recommender.net), [1] training (dfa_recommender.net.ElementalGate attribute), [1] (dfa_recommender.net.finalMLP attribute), [1] (dfa_recommender.net.GatedNetwork attribute), [1] (dfa_recommender.net.MLP attribute), [1] (dfa_recommender.net.MySoftplus attribute) (dfa_recommender.net.TiledMultiLayerNN attribute), [1]

V

VAT (class in dfa_recommender.vat), [1]

W

wfnpath (dfa_recommender.df_class.DensityFitting property), [1]

wfnpath2 (dfa_recommender.df_class.DensityFitting property), [1]

X

xyzfile (dfa_recommender.df_class.DensityFitting property), [1]