deeperwin.model

Functions

build_log_psi_squared(config, phys_config, ...)
evaluate_sum_of_determinants(mo_matrix_up, ...)
get_baseline_slater_matrices(diff_el_ion, ...)
init_model_fixed_params(config, physical_config)	Computes CASSCF baseline solution for DeepErwin model and initializes fixed parameters.

Classes

BaselineOrbitals(*args, **kwargs)
ConvolutionalFeatures(*args, **kwargs)
DiffAndDistances(diff_el_el, dist_el_el, ...)
Embeddings(el, ion, el_el, el_ion)
EnvelopeOrbitals(*args, **kwargs)
FermiNetEmbedding(*args, **kwargs)
InputFeatures(el, ion, el_el, el_ion)
InputPreprocessor(*args, **kwargs)
JastrowFactor(*args, **kwargs)
MLP(*args, **kwargs)
OrbitalNet(*args, **kwargs)
PairwiseFeatures(*args, **kwargs)
PauliNetEmbedding(*args, **kwargs)
SymmetricFeatures(*args, **kwargs)
Wavefunction(*args, **kwargs)