Contents:
openmx_postprocess
read_openmx
get_radii_from_atomic_numbers()
neighbor_list_and_relative_vec()
find_matching_columns_of_A_in_B()
BaseModel
BaseModel.forward()
BaseModel.generate_graph()
BaseModel.num_params
LayerCheckpointModule
LayerCheckpointModule.forward()
HamGNNConvE3
HamGNNConvE3.forward()
HamGNNTransformer
HamGNNTransformer.forward()
HamLayer
HamLayer.forward()
HamGNNPlusPlusOut
HamGNNPlusPlusOut.merge_tensor_components()
HamGNNPlusPlusOut.merge_rank2_tensor_components()
HamGNNPlusPlusOut.merge_rank0_tensor_components()
HamGNNPlusPlusOut.construct_j_coupling_matrix()
HamGNNPlusPlusOut.construct_k_coupling_matrix()
HamGNNPlusPlusOut.reorder_matrix()
HamGNNPlusPlusOut.construct_molecular_hamiltonian()
HamGNNPlusPlusOut.concatenate_hamiltonians_by_crystal()
HamGNNPlusPlusOut.symmetrize_hamiltonian()
HamGNNPlusPlusOut.symmetrize_onsite_hamiltonian()
HamGNNPlusPlusOut.symmetrize_offsite_hamiltonian()
HamGNNPlusPlusOut.symmetrize_onsite_hamiltonian_soc()
HamGNNPlusPlusOut.symmetrize_offsite_hamiltonian_soc()
HamGNNPlusPlusOut.calculate_band_energies_with_overlap()
HamGNNPlusPlusOut.calculate_band_energies()
HamGNNPlusPlusOut.calculate_band_energies_with_spin_orbit_coupling()
HamGNNPlusPlusOut.apply_orbital_masks_to_hamiltonians()
HamGNNPlusPlusOut.symmetrize_orbital_coefficients()
HamGNNPlusPlusOut.create_cell_index_mapping()
HamGNNPlusPlusOut.extract_unique_cell_vectors()
HamGNNPlusPlusOut.build_edge_lookup_structures()
HamGNNPlusPlusOut.create_orbital_validity_mask()
HamGNNPlusPlusOut.build_interaction_masks()
HamGNNPlusPlusOut.build_column_wise_interaction_masks()
HamGNNPlusPlusOut.build_spin_orbit_interaction_masks()
HamGNNPlusPlusOut.calculate_sparsity_ratio()
HamGNNPlusPlusOut.validate_elements_in_basis_def()
HamGNNPlusPlusOut.forward()
Model
Model.calculate_loss()
Model.training_step()
Model.validation_step()
Model.validation_epoch_end()
Model.test_step()
Model.test_epoch_end()
Model.forward()
Model.log_metrics()
Model.configure_optimizers()
MessagePackBlock
MessagePackBlockV2
AttentionAggregationV2
AttentionAggregation
AttentionBlockE3
VectorToAttentionHeads
AttentionHeadsToVector
ConvBlockE3
LinearScaleWithWeights
TensorProductWithMemoryOptimizationWithWeight
TensorProductWithScalarComponents
ConcatenatedIrrepsTensorProduct
PairInteractionBlock
CorrProductBlock
ResidualBlock
ClebschGordanCoefficients
kpoints_generator
compute_reciprocal_lattice_vectors()
generate_kpoint_grid()
TensorExpansion
OverlapExpand
TensorMerge
RadialBasisEdgeEncoding
RadialBasisEdgeEncoding.out_field
RadialBasisEdgeEncoding.forward()
EdgeScalarEmbedding
EdgeScalarEmbedding.forward()
LocalEnvironmentEmbedding
LocalEnvironmentEmbedding.forward()
PairInteractionEmbeddingBlock
PairInteractionEmbeddingBlock.create_linear()
PairInteractionEmbeddingBlock.create_tensor_product()
PairInteractionEmbeddingBlock.init_weight_generator()
PairInteractionEmbeddingBlock.forward()
Embedding
Embedding.reset_parameters()
Embedding.forward()
linear_bn_act()
denseLayer
denseLayer.forward()
Dense
Dense.reset_parameters()
Dense.forward()
shifted_softplus()
switch_function()
softplus_inverse()
SoftUnitStepCutoff
SoftUnitStepCutoff.cutoff
SoftUnitStepCutoff.cut_param
SoftUnitStepCutoff.forward()
swish()
SSP
SSP.forward()
SSP.extra_repr()
SWISH
SWISH.forward()
get_activation()
BernsteinRadialBasisFunctions
BernsteinRadialBasisFunctions.reset_parameters()
BernsteinRadialBasisFunctions.forward()
ExponentialBernsteinRadialBasisFunctions
ExponentialBernsteinRadialBasisFunctions.reset_parameters()
ExponentialBernsteinRadialBasisFunctions.forward()
ExponentialGaussianRadialBasisFunctions
ExponentialGaussianRadialBasisFunctions.reset_parameters()
ExponentialGaussianRadialBasisFunctions.forward()
GaussianRadialBasisFunctions
GaussianRadialBasisFunctions.reset_parameters()
GaussianRadialBasisFunctions.forward()
OverlapBernsteinRadialBasisFunctions
OverlapBernsteinRadialBasisFunctions.reset_parameters()
OverlapBernsteinRadialBasisFunctions.forward()
sph_harm_layer
sph_harm_layer.forward()
BesselBasis
BesselBasis.forward()
GaussianSmearing
GaussianSmearing.forward()
cutoff_function()
cuttoff_envelope
cuttoff_envelope.forward()
CosineCutoff
CosineCutoff.forward()
denseRegression
denseRegression.forward()
MLPRegression
MLPRegression.forward()
get_hparam_dict()
config_default
recursive_update()
load_config()
extract_scalar_irreps()
irreps2gate()
scale_irreps()
filter_and_split_irreps()
triplets()
count_neighbors_per_node()
prod()
blockwise_2x2_concat()
extract_elements_above_threshold()
upgrade_tensor_precision()
cosine_similarity_loss
cosine_similarity_loss.forward()
sum_zero_loss
sum_zero_loss.forward()
Euclidean_loss
Euclidean_loss.forward()
RMSELoss
RMSELoss.forward()
parse_metric_func()
scatter_plot()