Index

A

apply_orbital_masks_to_hamiltonians() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) AttentionAggregation (class in hamgnn.nn.attention)

AttentionAggregationV2 (class in hamgnn.nn.attention) AttentionBlockE3 (class in hamgnn.nn.attention) AttentionHeadsToVector (class in hamgnn.nn.attention_utils)

B

BaseModel (class in hamgnn.models.base_model) BernsteinRadialBasisFunctions (class in hamgnn.utils.basis_functions) BesselBasis (class in hamgnn.utils.basis_functions) blockwise_2x2_concat() (in module hamgnn.utils.math_utils)

build_column_wise_interaction_masks() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) build_edge_lookup_structures() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) build_interaction_masks() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) build_spin_orbit_interaction_masks() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method)

C

calculate_band_energies() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) calculate_band_energies_with_overlap() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) calculate_band_energies_with_spin_orbit_coupling() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) calculate_loss() (hamgnn.models.Model.Model method) calculate_sparsity_ratio() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) ClebschGordanCoefficients (class in hamgnn.physics.Clebsch_Gordan_coefficients) compute_reciprocal_lattice_vectors() (in module hamgnn.physics.kpoints) concatenate_hamiltonians_by_crystal() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) ConcatenatedIrrepsTensorProduct (class in hamgnn.nn.tensor_products) config_default (in module hamgnn.config.config_parsing) configure_optimizers() (hamgnn.models.Model.Model method) construct_j_coupling_matrix() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) construct_k_coupling_matrix() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) construct_molecular_hamiltonian() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) ConvBlockE3 (class in hamgnn.nn.convolution) CorrProductBlock (class in hamgnn.nn.interaction_blocks) cosine_similarity_loss (class in hamgnn.utils.losses)

CosineCutoff (class in hamgnn.utils.cutoff_functions) count_neighbors_per_node() (in module hamgnn.utils.math_utils) create_cell_index_mapping() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) create_linear() (hamgnn.nn.attention.AttentionBlockE3 method) (hamgnn.nn.convolution.ConvBlockE3 method) (hamgnn.nn.embeddings.PairInteractionEmbeddingBlock method) (hamgnn.nn.interaction_blocks.PairInteractionBlock method) create_nonlinearity() (hamgnn.nn.attention.AttentionBlockE3 method) (hamgnn.nn.interaction_blocks.ResidualBlock method) create_orbital_validity_mask() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) create_tensor_product() (hamgnn.nn.attention.AttentionBlockE3 method) (hamgnn.nn.embeddings.PairInteractionEmbeddingBlock method) cut_param (hamgnn.utils.activation.SoftUnitStepCutoff attribute) (hamgnn.utils.cutoff_functions.SoftUnitStepCutoff attribute) cutoff (hamgnn.utils.activation.SoftUnitStepCutoff attribute) (hamgnn.utils.cutoff_functions.SoftUnitStepCutoff attribute) cutoff_function() (in module hamgnn.utils.cutoff_functions) cuttoff_envelope (class in hamgnn.utils.cutoff_functions)

D

Dense (class in hamgnn.utils.mlp) denseLayer (class in hamgnn.utils.mlp)

denseRegression (class in hamgnn.utils.regression_layers) device (hamgnn.physics.matrix_operations.TensorMerge property)

E

EdgeScalarEmbedding (class in hamgnn.nn.embeddings) Embedding (class in hamgnn.nn.embeddings) Euclidean_loss (class in hamgnn.utils.losses) ExponentialBernsteinRadialBasisFunctions (class in hamgnn.utils.basis_functions)

ExponentialGaussianRadialBasisFunctions (class in hamgnn.utils.basis_functions) extra_repr() (hamgnn.utils.activation.SSP method) extract_elements_above_threshold() (in module hamgnn.utils.math_utils) extract_scalar_irreps() (in module hamgnn.utils.irreps_utils) extract_unique_cell_vectors() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method)

F

filter_and_split_irreps() (in module hamgnn.utils.irreps_utils) find_matching_columns_of_A_in_B() (in module hamgnn.models.base_model) forward() (hamgnn.models.base_model.BaseModel method) (hamgnn.models.hamgnn_conv.HamGNNConvE3 method) (hamgnn.models.hamgnn_conv.LayerCheckpointModule method) (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) (hamgnn.models.hamgnn_output.HamLayer method) (hamgnn.models.hamgnn_transformer.HamGNNTransformer method) (hamgnn.models.Model.Model method) (hamgnn.nn.attention.AttentionAggregation method) (hamgnn.nn.attention.AttentionAggregationV2 method) (hamgnn.nn.attention.AttentionBlockE3 method) (hamgnn.nn.attention_utils.AttentionHeadsToVector method) (hamgnn.nn.attention_utils.VectorToAttentionHeads method) (hamgnn.nn.convolution.ConvBlockE3 method) (hamgnn.nn.embeddings.EdgeScalarEmbedding method) (hamgnn.nn.embeddings.Embedding method) (hamgnn.nn.embeddings.LocalEnvironmentEmbedding method) (hamgnn.nn.embeddings.PairInteractionEmbeddingBlock method) (hamgnn.nn.embeddings.RadialBasisEdgeEncoding method) (hamgnn.nn.interaction_blocks.CorrProductBlock method) (hamgnn.nn.interaction_blocks.PairInteractionBlock method) (hamgnn.nn.interaction_blocks.ResidualBlock method) (hamgnn.nn.message_passing.MessagePackBlock method) (hamgnn.nn.message_passing.MessagePackBlockV2 method) (hamgnn.nn.tensor_products.ConcatenatedIrrepsTensorProduct method) (hamgnn.nn.tensor_products.LinearScaleWithWeights method) (hamgnn.nn.tensor_products.TensorProductWithMemoryOptimizationWithWeight method) (hamgnn.nn.tensor_products.TensorProductWithScalarComponents method) (hamgnn.physics.Clebsch_Gordan_coefficients.ClebschGordanCoefficients method) (hamgnn.physics.matrix_operations.HamLayer method) (hamgnn.physics.matrix_operations.OverlapExpand method) (hamgnn.physics.matrix_operations.TensorExpansion method) (hamgnn.physics.matrix_operations.TensorMerge method) (hamgnn.utils.activation.SoftUnitStepCutoff method) (hamgnn.utils.activation.SSP method) (hamgnn.utils.activation.SWISH method) (hamgnn.utils.basis_functions.BernsteinRadialBasisFunctions method) (hamgnn.utils.basis_functions.BesselBasis method) (hamgnn.utils.basis_functions.ExponentialBernsteinRadialBasisFunctions method) (hamgnn.utils.basis_functions.ExponentialGaussianRadialBasisFunctions method) (hamgnn.utils.basis_functions.GaussianRadialBasisFunctions method) (hamgnn.utils.basis_functions.GaussianSmearing method) (hamgnn.utils.basis_functions.OverlapBernsteinRadialBasisFunctions method) (hamgnn.utils.basis_functions.sph_harm_layer method) (hamgnn.utils.cutoff_functions.CosineCutoff method) (hamgnn.utils.cutoff_functions.cuttoff_envelope method) (hamgnn.utils.cutoff_functions.SoftUnitStepCutoff method) (hamgnn.utils.losses.cosine_similarity_loss method) (hamgnn.utils.losses.Euclidean_loss method) (hamgnn.utils.losses.RMSELoss method) (hamgnn.utils.losses.sum_zero_loss method) (hamgnn.utils.mlp.Dense method) (hamgnn.utils.mlp.denseLayer method) (hamgnn.utils.regression_layers.denseRegression method) (hamgnn.utils.regression_layers.MLPRegression method)

G

GaussianRadialBasisFunctions (class in hamgnn.utils.basis_functions) GaussianSmearing (class in hamgnn.utils.basis_functions) generate_graph() (hamgnn.models.base_model.BaseModel method) generate_kpoint_grid() (in module hamgnn.physics.kpoints) get_activation() (in module hamgnn.utils.activation) get_expansion_path() (hamgnn.physics.matrix_operations.TensorMerge method)

get_full_version_info() (in module hamgnn.version) get_git_version() (in module hamgnn.version) get_hparam_dict() (in module hamgnn.utils.hparam) get_radii_from_atomic_numbers() (in module hamgnn.models.base_model) get_version() (in module hamgnn.version) get_version_info() (in module hamgnn.version)

H

hamgnn.config.config_parsing module hamgnn.models.base_model module hamgnn.models.hamgnn_conv module hamgnn.models.hamgnn_output module hamgnn.models.hamgnn_transformer module hamgnn.models.Model module hamgnn.nn.attention module hamgnn.nn.attention_utils module hamgnn.nn.convolution module hamgnn.nn.electron_configurations module hamgnn.nn.embeddings module hamgnn.nn.interaction_blocks module hamgnn.nn.message_passing module hamgnn.nn.tensor_products module hamgnn.physics.Clebsch_Gordan_coefficients module hamgnn.physics.kpoints module

hamgnn.physics.matrix_operations module hamgnn.utils.activation module hamgnn.utils.basis_functions module hamgnn.utils.cutoff_functions module hamgnn.utils.hparam module hamgnn.utils.irreps_utils module hamgnn.utils.losses module hamgnn.utils.math_utils module hamgnn.utils.mlp module hamgnn.utils.regression_layers module hamgnn.utils.triplets module hamgnn.utils.visualization module hamgnn.version module HamGNNConvE3 (class in hamgnn.models.hamgnn_conv) HamGNNPlusPlusOut (class in hamgnn.models.hamgnn_output) HamGNNTransformer (class in hamgnn.models.hamgnn_transformer) HamLayer (class in hamgnn.models.hamgnn_output) (class in hamgnn.physics.matrix_operations) head_sizes (hamgnn.nn.attention_utils.AttentionHeadsToVector attribute)

I

init_weight_generator() (hamgnn.nn.attention.AttentionBlockE3 method) (hamgnn.nn.embeddings.PairInteractionEmbeddingBlock method)

irreps2gate() (in module hamgnn.utils.irreps_utils) irreps_head (hamgnn.nn.attention_utils.AttentionHeadsToVector attribute)

K

k_path() (hamgnn.physics.kpoints.kpoints_generator method)

kpoints_generator (class in hamgnn.physics.kpoints)

L

LayerCheckpointModule (class in hamgnn.models.hamgnn_conv) linear_bn_act() (in module hamgnn.utils.mlp) LinearScaleWithWeights (class in hamgnn.nn.tensor_products)

load_config() (in module hamgnn.config.config_parsing) LocalEnvironmentEmbedding (class in hamgnn.nn.embeddings) log_metrics() (hamgnn.models.Model.Model method)

M

merge_rank0_tensor_components() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) merge_rank2_tensor_components() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) merge_tensor_components() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) MessagePackBlock (class in hamgnn.nn.message_passing) MessagePackBlockV2 (class in hamgnn.nn.message_passing) MLPRegression (class in hamgnn.utils.regression_layers) Model (class in hamgnn.models.Model) module hamgnn.config.config_parsing hamgnn.models.base_model hamgnn.models.hamgnn_conv hamgnn.models.hamgnn_output hamgnn.models.hamgnn_transformer hamgnn.models.Model hamgnn.nn.attention hamgnn.nn.attention_utils hamgnn.nn.convolution hamgnn.nn.electron_configurations hamgnn.nn.embeddings hamgnn.nn.interaction_blocks hamgnn.nn.message_passing hamgnn.nn.tensor_products hamgnn.physics.Clebsch_Gordan_coefficients hamgnn.physics.kpoints hamgnn.physics.matrix_operations hamgnn.utils.activation hamgnn.utils.basis_functions hamgnn.utils.cutoff_functions hamgnn.utils.hparam hamgnn.utils.irreps_utils hamgnn.utils.losses hamgnn.utils.math_utils hamgnn.utils.mlp hamgnn.utils.regression_layers hamgnn.utils.triplets hamgnn.utils.visualization hamgnn.version

N

neighbor_list_and_relative_vec() (in module hamgnn.models.base_model)

num_params (hamgnn.models.base_model.BaseModel property)

O

out_field (hamgnn.nn.embeddings.RadialBasisEdgeEncoding attribute)

OverlapBernsteinRadialBasisFunctions (class in hamgnn.utils.basis_functions) OverlapExpand (class in hamgnn.physics.matrix_operations)

P

PairInteractionBlock (class in hamgnn.nn.interaction_blocks) PairInteractionEmbeddingBlock (class in hamgnn.nn.embeddings)

parse_metric_func() (in module hamgnn.utils.losses) prod() (in module hamgnn.utils.math_utils)

R

RadialBasisEdgeEncoding (class in hamgnn.nn.embeddings) recursive_update() (in module hamgnn.config.config_parsing) reorder_matrix() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) reset_parameters() (hamgnn.nn.embeddings.Embedding method) (hamgnn.utils.basis_functions.BernsteinRadialBasisFunctions method) (hamgnn.utils.basis_functions.ExponentialBernsteinRadialBasisFunctions method) (hamgnn.utils.basis_functions.ExponentialGaussianRadialBasisFunctions method) (hamgnn.utils.basis_functions.GaussianRadialBasisFunctions method) (hamgnn.utils.basis_functions.OverlapBernsteinRadialBasisFunctions method) (hamgnn.utils.mlp.Dense method)

ResidualBlock (class in hamgnn.nn.interaction_blocks) RMSELoss (class in hamgnn.utils.losses)

S

scale_irreps() (in module hamgnn.utils.irreps_utils) scatter_plot() (in module hamgnn.utils.visualization) shifted_softplus() (in module hamgnn.utils.activation) softplus_inverse() (in module hamgnn.utils.activation) SoftUnitStepCutoff (class in hamgnn.utils.activation) (class in hamgnn.utils.cutoff_functions) sph_harm_layer (class in hamgnn.utils.basis_functions) SSP (class in hamgnn.utils.activation) sum_zero_loss (class in hamgnn.utils.losses)

SWISH (class in hamgnn.utils.activation) swish() (in module hamgnn.utils.activation) switch_function() (in module hamgnn.utils.activation) symmetrize_hamiltonian() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) symmetrize_offsite_hamiltonian() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) symmetrize_offsite_hamiltonian_soc() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) symmetrize_onsite_hamiltonian() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) symmetrize_onsite_hamiltonian_soc() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) symmetrize_orbital_coefficients() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method)

T

TensorExpansion (class in hamgnn.physics.matrix_operations) TensorMerge (class in hamgnn.physics.matrix_operations) TensorProductWithMemoryOptimizationWithWeight (class in hamgnn.nn.tensor_products) TensorProductWithScalarComponents (class in hamgnn.nn.tensor_products)

test_epoch_end() (hamgnn.models.Model.Model method) test_step() (hamgnn.models.Model.Model method) training_step() (hamgnn.models.Model.Model method) triplets() (in module hamgnn.utils.triplets)

U

upgrade_tensor_precision() (in module hamgnn.utils.math_utils)

V

validate_elements_in_basis_def() (hamgnn.models.hamgnn_output.HamGNNPlusPlusOut method) validation_epoch_end() (hamgnn.models.Model.Model method)

validation_step() (hamgnn.models.Model.Model method) VectorToAttentionHeads (class in hamgnn.nn.attention_utils)