deeperwin
Introduction
DeepErwin Tutorial
Configuration Options
Full documentation for developers
Indices and tables
deeperwin
»
Index
Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
J
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
W
|
Z
_
__call__() (deeperwin.model.PairwiseFeatures method)
__init__() (deeperwin.checkpoints.RunData method)
(deeperwin.curvature_tags_and_blocks.RepeatedDenseBlock method)
(deeperwin.loggers.BasicLogger method)
(deeperwin.loggers.DataLogger method)
(deeperwin.loggers.LoggerCollection method)
(deeperwin.loggers.PickleLogger method)
(deeperwin.loggers.WandBLogger method)
(deeperwin.loggers.WavefunctionLogger method)
(deeperwin.mcmc.MCMCState method)
(deeperwin.mcmc.MetropolisHastingsMonteCarlo method)
(deeperwin.model.BaselineOrbitals method)
(deeperwin.model.ConvolutionalFeatures method)
(deeperwin.model.DiffAndDistances method)
(deeperwin.model.Embeddings method)
(deeperwin.model.EnvelopeOrbitals method)
(deeperwin.model.FermiNetEmbedding method)
(deeperwin.model.InputFeatures method)
(deeperwin.model.InputPreprocessor method)
(deeperwin.model.JastrowFactor method)
(deeperwin.model.MLP method)
(deeperwin.model.OrbitalNet method)
(deeperwin.model.PairwiseFeatures method)
(deeperwin.model.PauliNetEmbedding method)
(deeperwin.model.SymmetricFeatures method)
(deeperwin.model.Wavefunction method)
(deeperwin.optimizers.OptaxWrapper method)
(deeperwin.process_molecules_shared.WaveFunctionData method)
_get_rbf_features() (deeperwin.model.PairwiseFeatures method)
_step() (deeperwin.optimizers.OptaxWrapper method)
A
activation (deeperwin.configuration.MLPConfig attribute)
additional_n_epochs (deeperwin.configuration.CheckpointConfig attribute)
append_nfs_to_fullpaths() (in module deeperwin.run_tools.dispatch)
as_flattened_dict() (deeperwin.configuration.ConfigBaseclass method)
assign_free_GPU_ids() (in module deeperwin.run_tools.available_gpus)
B
baseline (deeperwin.configuration.BaselineOrbitalsConfig attribute)
(deeperwin.configuration.PreTrainingConfig attribute)
baseline_orbitals (deeperwin.configuration.OrbitalsConfig attribute)
(deeperwin.configuration.OrbitalsConfigDPE1 attribute)
(deeperwin.configuration.OrbitalsConfigFermiNet attribute)
BaselineOrbitals (class in deeperwin.model)
basic (deeperwin.configuration.LoggingConfig attribute)
BasicLogger (class in deeperwin.loggers)
basis_set (deeperwin.configuration.CASSCFConfig attribute)
batch_rng_split() (in module deeperwin.utils)
bf_factor_constant_bias (deeperwin.configuration.BaselineOrbitalsConfig attribute)
bias_scale (deeperwin.configuration.InitializationConfig attribute)
blacklist (deeperwin.configuration.WandBConfig attribute)
build_dpe_root_logger() (in module deeperwin.loggers)
build_experiment_name() (in module deeperwin.run_tools.dispatch)
build_flattend_dict() (in module deeperwin.configuration)
build_local_rotation_matrices() (in module deeperwin.local_features)
build_log_psi_squared() (in module deeperwin.model)
build_lr_schedule() (in module deeperwin.optimizers)
build_nested_dict() (in module deeperwin.configuration)
build_optax_optimizer() (in module deeperwin.optimizers)
build_optimizer() (in module deeperwin.optimizers)
build_pyscf_molecule() (in module deeperwin.orbitals)
build_pyscf_molecule_from_physical_config() (in module deeperwin.orbitals)
build_value_and_grad_func() (in module deeperwin.optimization)
C
calculate_energies (deeperwin.configuration.EvaluationConfig attribute)
calculate_forces() (in module deeperwin.hamiltonian)
calculate_molecular_orbital_cusp_params() (in module deeperwin.orbitals)
center (deeperwin.configuration.ClippingConfig attribute)
changes (deeperwin.configuration.PhysicalConfig attribute)
checkpoints (deeperwin.configuration.OptimizationConfig attribute)
clip_by (deeperwin.configuration.ClippingConfig attribute)
clipping (deeperwin.configuration.OptimizationConfig attribute)
comment (deeperwin.configuration.Configuration attribute)
(deeperwin.configuration.PhysicalConfig attribute)
(deeperwin.configuration.PhysicalConfigChange attribute)
computation (deeperwin.configuration.Configuration attribute)
concatenate_el_ion_features (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
conda_env (deeperwin.configuration.DispatchConfig attribute)
continue_n_epochs (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
ConvolutionalFeatures (class in deeperwin.model)
curvature_ema (deeperwin.configuration.OptimizerConfigKFAC attribute)
cusp_type (deeperwin.configuration.CuspCorrectionConfig attribute)
cusps (deeperwin.configuration.CASSCFConfig attribute)
D
damping (deeperwin.configuration.OptimizerConfigKFAC attribute)
damping_scheduler (deeperwin.configuration.OptimizerConfigKFAC attribute)
DataLogger (class in deeperwin.loggers)
decay_time (deeperwin.configuration.InverseLRScheduleConfig attribute)
deep_w (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
deeperwin
module
deeperwin.checkpoints
module
deeperwin.cli
module
deeperwin.configuration
module
,
[1]
deeperwin.curvature_tags_and_blocks
module
deeperwin.evaluation
module
deeperwin.hamiltonian
module
deeperwin.local_features
module
deeperwin.loggers
module
deeperwin.mcmc
module
deeperwin.model
module
deeperwin.optimization
module
deeperwin.optimizers
module
deeperwin.orbitals
module
deeperwin.process_molecule
module
deeperwin.process_molecules_shared
module
deeperwin.run_tools
module
deeperwin.run_tools.available_gpus
module
deeperwin.run_tools.dispatch
module
deeperwin.run_tools.setup_calculations
module
deeperwin.run_tools.sweep_agent
module
deeperwin.utils
module
delete_obsolete_checkpoints() (in module deeperwin.checkpoints)
diff_el_el (deeperwin.model.DiffAndDistances attribute)
diff_el_ion (deeperwin.model.DiffAndDistances attribute)
DiffAndDistances (class in deeperwin.model)
differentiate_spins (deeperwin.configuration.JastrowConfig attribute)
disable_jit (deeperwin.configuration.ComputationConfig attribute)
disable_tensor_cores (deeperwin.configuration.ComputationConfig attribute)
dispatch (deeperwin.configuration.Configuration attribute)
dispatch_job() (in module deeperwin.run_tools.dispatch)
dispatch_to_dgx() (in module deeperwin.run_tools.dispatch)
dispatch_to_local() (in module deeperwin.run_tools.dispatch)
dispatch_to_local_background() (in module deeperwin.run_tools.dispatch)
dispatch_to_vsc3() (in module deeperwin.run_tools.dispatch)
dispatch_to_vsc4() (in module deeperwin.run_tools.dispatch)
dispatch_to_vsc5() (in module deeperwin.run_tools.dispatch)
dist_el_el (deeperwin.model.DiffAndDistances attribute)
dist_el_ion (deeperwin.model.DiffAndDistances attribute)
distance_feature_powers (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
dump_config_dict() (in module deeperwin.run_tools.dispatch)
duration_string_to_minutes() (in module deeperwin.run_tools.dispatch)
E
E_ref (deeperwin.configuration.PhysicalConfig attribute)
(deeperwin.configuration.PhysicalConfigChange attribute)
E_ref_source (deeperwin.configuration.PhysicalConfig attribute)
el (deeperwin.model.Embeddings attribute)
(deeperwin.model.InputFeatures attribute)
el_el (deeperwin.model.Embeddings attribute)
(deeperwin.model.InputFeatures attribute)
el_ion (deeperwin.model.Embeddings attribute)
(deeperwin.model.InputFeatures attribute)
el_ion_mapping (deeperwin.configuration.PhysicalConfig attribute)
emb_dim (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
embedding (deeperwin.configuration.ModelConfig attribute)
(deeperwin.configuration.ModelConfigDeepErwin1 attribute)
(deeperwin.configuration.ModelConfigDeepErwin4 attribute)
(deeperwin.configuration.ModelConfigFermiNet attribute)
embedding_dim (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
Embeddings (class in deeperwin.model)
entity (deeperwin.configuration.WandBConfig attribute)
envelope_orbitals (deeperwin.configuration.OrbitalsConfig attribute)
(deeperwin.configuration.OrbitalsConfigDPE1 attribute)
(deeperwin.configuration.OrbitalsConfigFermiNet attribute)
envelope_type (deeperwin.configuration.EnvelopeOrbitalsConfig attribute)
EnvelopeOrbitals (class in deeperwin.model)
eps_dist_feat (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
estimation_mode (deeperwin.configuration.OptimizerConfigKFAC attribute)
eval_atomic_orbitals() (in module deeperwin.orbitals)
eval_epochs (deeperwin.configuration.DispatchConfig attribute)
eval_gaussian_orbital() (in module deeperwin.orbitals)
evaluate_molecular_orbitals() (in module deeperwin.orbitals)
evaluate_sum_of_determinants() (in module deeperwin.model)
evaluate_wavefunction() (in module deeperwin.evaluation)
evaluation (deeperwin.configuration.Configuration attribute)
experiment_name (deeperwin.configuration.Configuration attribute)
F
features (deeperwin.configuration.ModelConfig attribute)
(deeperwin.configuration.ModelConfigDeepErwin1 attribute)
(deeperwin.configuration.ModelConfigDeepErwin4 attribute)
(deeperwin.configuration.ModelConfigFermiNet attribute)
FermiNetEmbedding (class in deeperwin.model)
fit_morse_potential() (in module deeperwin.utils)
float_precision (deeperwin.configuration.ComputationConfig attribute)
fname (deeperwin.configuration.BasicLoggerConfig attribute)
(deeperwin.configuration.PickleLoggerConfig attribute)
force_device_count (deeperwin.configuration.ComputationConfig attribute)
forces (deeperwin.configuration.EvaluationConfig attribute)
from_flattened_dict() (deeperwin.configuration.ConfigBaseclass class method)
from_previous_step (deeperwin.configuration.ClippingConfig attribute)
G
get_baseline_slater_matrices() (in module deeperwin.model)
get_baseline_solution() (in module deeperwin.orbitals)
get_basic_params() (deeperwin.configuration.PhysicalConfig method)
get_distance_matrix() (in module deeperwin.utils)
get_el_el_potential_energy() (in module deeperwin.hamiltonian)
get_el_ion_distance_matrix() (in module deeperwin.utils)
get_envelope_exponents_from_atomic_orbitals() (in module deeperwin.orbitals)
get_extent_for_imshow() (in module deeperwin.utils)
get_fname_fullpath() (in module deeperwin.run_tools.dispatch)
get_from_devices() (in module deeperwin.utils)
get_full_distance_matrix() (in module deeperwin.utils)
get_hartree_fock_solution() (in module deeperwin.orbitals)
get_index() (in module deeperwin.process_molecules_shared)
get_ion_ion_potential_energy() (in module deeperwin.hamiltonian)
get_ion_pos_string() (in module deeperwin.utils)
get_jobfile_content_dgx() (in module deeperwin.run_tools.dispatch)
get_jobfile_content_vsc3() (in module deeperwin.run_tools.dispatch)
get_jobfile_content_vsc4() (in module deeperwin.run_tools.dispatch)
get_jobfile_content_vsc5() (in module deeperwin.run_tools.dispatch)
get_kinetic_energy() (in module deeperwin.hamiltonian)
get_local_energy() (in module deeperwin.hamiltonian)
get_number_of_params() (in module deeperwin.utils)
get_orbital_type() (in module deeperwin.orbitals)
get_p_orbital_indices_per_atom() (in module deeperwin.orbitals)
get_params_filter_func() (in module deeperwin.utils)
get_potential_energy() (in module deeperwin.hamiltonian)
get_with_flattened_key() (in module deeperwin.configuration)
getCodeVersion() (in module deeperwin.utils)
H
hessian_regularization (deeperwin.configuration.BFGSOptimizerConfig attribute)
I
id (deeperwin.configuration.WandBConfig attribute)
idx_to_job_name() (in module deeperwin.run_tools.dispatch)
ignore_extra_settings (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
init() (deeperwin.optimizers.OptaxWrapper method)
init_bias_scale (deeperwin.configuration.MLPConfig attribute)
init_clipping_state() (in module deeperwin.optimization)
init_model_fixed_params() (in module deeperwin.model)
init_multi_host_on_slurm() (in module deeperwin.utils)
init_weights_distribution (deeperwin.configuration.MLPConfig attribute)
init_weights_scale (deeperwin.configuration.MLPConfig attribute)
init_wfs() (in module deeperwin.process_molecules_shared)
initialization (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
(deeperwin.configuration.EnvelopeOrbitalsConfig attribute)
InputFeatures (class in deeperwin.model)
InputPreprocessor (class in deeperwin.model)
intermediate_eval (deeperwin.configuration.OptimizationConfig attribute)
internal_optimizer (deeperwin.configuration.BFGSOptimizerConfig attribute)
(deeperwin.configuration.OptimizerConfigKFAC attribute)
ion (deeperwin.model.Embeddings attribute)
(deeperwin.model.InputFeatures attribute)
is_checkpoint_required() (in module deeperwin.checkpoints)
is_equal_across_devices() (in module deeperwin.utils)
J
jastrow (deeperwin.configuration.ModelConfig attribute)
(deeperwin.configuration.ModelConfigDeepErwin1 attribute)
(deeperwin.configuration.ModelConfigDeepErwin4 attribute)
(deeperwin.configuration.ModelConfigFermiNet attribute)
JastrowFactor (class in deeperwin.model)
K
keep_every_n_epochs (deeperwin.configuration.CheckpointConfig attribute)
L
langevin_scale (deeperwin.configuration.MCMCLangevinProposalConfig attribute)
learning_rate (deeperwin.configuration.OptimizerConfigKFAC attribute)
(deeperwin.configuration.StandardOptimizerConfig attribute)
load() (deeperwin.configuration.ConfigBaseclass class method)
load_data_for_reuse() (in module deeperwin.checkpoints)
load_run() (in module deeperwin.checkpoints)
log_level (deeperwin.configuration.BasicLoggerConfig attribute)
log_opt_state (deeperwin.configuration.LoggingConfig attribute)
log_to_stdout (deeperwin.configuration.BasicLoggerConfig attribute)
LoggerCollection (class in deeperwin.loggers)
logging (deeperwin.configuration.Configuration attribute)
lr_schedule (deeperwin.configuration.OptimizerConfigKFAC attribute)
(deeperwin.configuration.StandardOptimizerConfig attribute)
M
main() (in module deeperwin.cli)
max_age (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
(deeperwin.configuration.SharedOptimizationConfig attribute)
max_stepsize_scale (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
mcmc (deeperwin.configuration.EvaluationConfig attribute)
(deeperwin.configuration.OptimizationConfig attribute)
(deeperwin.configuration.PreTrainingConfig attribute)
MCMCState (class in deeperwin.mcmc)
memory_length (deeperwin.configuration.BFGSOptimizerConfig attribute)
merge_from_devices() (in module deeperwin.utils)
merge_params() (in module deeperwin.utils)
MetropolisHastingsMonteCarlo (class in deeperwin.mcmc)
min_damping (deeperwin.configuration.OptimizerConfigKFAC attribute)
min_stepsize_scale (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
MLP (class in deeperwin.model)
mlp (deeperwin.configuration.ModelConfig attribute)
mode (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
model (deeperwin.configuration.Configuration attribute)
module
deeperwin
deeperwin.checkpoints
deeperwin.cli
deeperwin.configuration
,
[1]
deeperwin.curvature_tags_and_blocks
deeperwin.evaluation
deeperwin.hamiltonian
deeperwin.local_features
deeperwin.loggers
deeperwin.mcmc
deeperwin.model
deeperwin.optimization
deeperwin.optimizers
deeperwin.orbitals
deeperwin.process_molecule
deeperwin.process_molecules_shared
deeperwin.run_tools
deeperwin.run_tools.available_gpus
deeperwin.run_tools.dispatch
deeperwin.run_tools.setup_calculations
deeperwin.run_tools.sweep_agent
deeperwin.utils
momentum (deeperwin.configuration.OptimizerConfigKFAC attribute)
morse_potential() (in module deeperwin.utils)
N
n_burn_in (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
(deeperwin.configuration.OptimizerConfigKFAC attribute)
n_cas_electrons (deeperwin.configuration.PhysicalConfig attribute)
n_cas_orbitals (deeperwin.configuration.PhysicalConfig attribute)
n_determinants (deeperwin.configuration.OrbitalsConfig attribute)
n_dn (deeperwin.configuration.PhysicalConfig property)
n_electrons (deeperwin.configuration.PhysicalConfig attribute)
n_epochs (deeperwin.configuration.EvaluationConfig attribute)
(deeperwin.configuration.IntermediateEvaluationConfig attribute)
(deeperwin.configuration.OptimizationConfig attribute)
(deeperwin.configuration.PreTrainingConfig attribute)
n_epochs_prev (deeperwin.configuration.OptimizationConfig attribute)
n_epochs_total (deeperwin.configuration.OptimizationConfig property)
n_hidden (deeperwin.configuration.EnvelopeOrbitalsConfig attribute)
(deeperwin.configuration.JastrowConfig attribute)
n_hidden_bf_factor (deeperwin.configuration.BaselineOrbitalsConfig attribute)
n_hidden_bf_shift (deeperwin.configuration.BaselineOrbitalsConfig attribute)
n_hidden_el_ions (deeperwin.configuration.EmbeddingConfigDeepErwin4 attribute)
(deeperwin.configuration.EmbeddingConfigFermiNet attribute)
n_hidden_g (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
n_hidden_h (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
n_hidden_one_el (deeperwin.configuration.EmbeddingConfigDeepErwin4 attribute)
(deeperwin.configuration.EmbeddingConfigFermiNet attribute)
n_hidden_one_el_features (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
n_hidden_two_el (deeperwin.configuration.EmbeddingConfigDeepErwin4 attribute)
(deeperwin.configuration.EmbeddingConfigFermiNet attribute)
n_hidden_w (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
n_inter_steps (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
n_ion_features (deeperwin.configuration.InputFeatureConfig attribute)
n_ions (deeperwin.configuration.PhysicalConfig property)
n_iterations (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
(deeperwin.configuration.EmbeddingConfigDeepErwin4 attribute)
(deeperwin.configuration.EmbeddingConfigFermiNet attribute)
n_local_devices (deeperwin.configuration.ComputationConfig attribute)
n_nodes (deeperwin.configuration.ComputationConfig attribute)
n_one_el_features (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
n_rbf_features (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
n_skip_epochs (deeperwin.configuration.BasicLoggerConfig attribute)
(deeperwin.configuration.LoggerBaseConfig attribute)
n_up (deeperwin.configuration.PhysicalConfig attribute)
n_walkers (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
name (deeperwin.configuration.BFGSOptimizerConfig attribute)
(deeperwin.configuration.CASSCFConfig attribute)
(deeperwin.configuration.ClippingConfig attribute)
(deeperwin.configuration.ConstantLRSchedule attribute)
(deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
(deeperwin.configuration.EmbeddingConfigDeepErwin4 attribute)
(deeperwin.configuration.EmbeddingConfigFermiNet attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigDPE4 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
(deeperwin.configuration.InverseLRScheduleConfig attribute)
(deeperwin.configuration.LocalStepsizeProposalConfig attribute)
(deeperwin.configuration.MCMCLangevinProposalConfig attribute)
(deeperwin.configuration.MCMCSimpleProposalConfig attribute)
(deeperwin.configuration.ModelConfigDeepErwin1 attribute)
(deeperwin.configuration.ModelConfigDeepErwin4 attribute)
(deeperwin.configuration.ModelConfigFermiNet attribute)
(deeperwin.configuration.OptimizerConfigKFAC attribute)
(deeperwin.configuration.PhysicalConfig attribute)
(deeperwin.configuration.StandardOptimizerConfig attribute)
norm_constraint (deeperwin.configuration.BFGSOptimizerConfig attribute)
(deeperwin.configuration.OptimizerConfigKFAC attribute)
O
one_el_input (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
only_hf (deeperwin.configuration.CASSCFConfig attribute)
opt_epochs (deeperwin.configuration.IntermediateEvaluationConfig attribute)
OptaxWrapper (class in deeperwin.optimizers)
optimization (deeperwin.configuration.Configuration attribute)
optimize_shared() (in module deeperwin.process_molecules_shared)
optimize_wavefunction() (in module deeperwin.optimization)
optimizer (deeperwin.configuration.OptimizationConfig attribute)
(deeperwin.configuration.PreTrainingConfig attribute)
OrbitalNet (class in deeperwin.model)
orbitals (deeperwin.configuration.ModelConfig attribute)
(deeperwin.configuration.ModelConfigDeepErwin1 attribute)
(deeperwin.configuration.ModelConfigDeepErwin4 attribute)
(deeperwin.configuration.ModelConfigFermiNet attribute)
output_shift (deeperwin.configuration.BaselineOrbitalsConfig attribute)
P
PairwiseFeatures (class in deeperwin.model)
path (deeperwin.configuration.RestartConfig attribute)
PauliNetEmbedding (class in deeperwin.model)
physical (deeperwin.configuration.Configuration attribute)
pickle (deeperwin.configuration.LoggingConfig attribute)
PickleLogger (class in deeperwin.loggers)
pre_training (deeperwin.configuration.Configuration attribute)
prepare_checkpoint_directory() (in module deeperwin.loggers)
pretrain_orbitals() (in module deeperwin.optimization)
process_molecule() (in module deeperwin.process_molecule)
process_molecule_shared() (in module deeperwin.process_molecules_shared)
project (deeperwin.configuration.WandBConfig attribute)
proposal (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
Q
queue (deeperwin.configuration.DispatchConfig attribute)
R
R (deeperwin.configuration.PhysicalConfig attribute)
(deeperwin.configuration.PhysicalConfigChange attribute)
R_core (deeperwin.configuration.ForceEvaluationConfig attribute)
r_cusp_el_ion_scale (deeperwin.configuration.CuspCorrectionConfig attribute)
R_cut (deeperwin.configuration.ForceEvaluationConfig attribute)
r_max (deeperwin.configuration.LocalStepsizeProposalConfig attribute)
(deeperwin.configuration.MCMCLangevinProposalConfig attribute)
r_min (deeperwin.configuration.LocalStepsizeProposalConfig attribute)
(deeperwin.configuration.MCMCLangevinProposalConfig attribute)
randomize_mcmc_rng (deeperwin.configuration.RestartConfig attribute)
register_generic (deeperwin.configuration.OptimizerConfigKFAC attribute)
register_repeated_dense() (in module deeperwin.curvature_tags_and_blocks)
register_scale (deeperwin.configuration.BaselineOrbitalsConfig attribute)
RepeatedDenseBlock (class in deeperwin.curvature_tags_and_blocks)
replace_every_n_epochs (deeperwin.configuration.CheckpointConfig attribute)
replicate_across_devices() (in module deeperwin.utils)
require_gpu (deeperwin.configuration.ComputationConfig attribute)
resize_nr_of_walkers() (in module deeperwin.mcmc)
reuse (deeperwin.configuration.Configuration attribute)
reuse_clipping_state (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
reuse_config (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
reuse_fixed_params (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
reuse_mcmc_state (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
reuse_modules (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
reuse_opt_state (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
reuse_trainable_params (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
rng_seed (deeperwin.configuration.ComputationConfig attribute)
run_sweep_agent() (in module deeperwin.run_tools.sweep_agent)
RunData (class in deeperwin.checkpoints)
S
save() (deeperwin.configuration.ConfigBaseclass method)
save_run() (in module deeperwin.checkpoints)
save_xyz_file() (in module deeperwin.utils)
scale (deeperwin.curvature_tags_and_blocks.RepeatedDenseBlock property)
scale_lr (deeperwin.configuration.StandardOptimizerConfig attribute)
scaled_modules (deeperwin.configuration.StandardOptimizerConfig attribute)
scheduling_method (deeperwin.configuration.SharedOptimizationConfig attribute)
set_from_changes() (deeperwin.configuration.PhysicalConfig method)
set_with_flattened_key() (in module deeperwin.configuration)
setup_calculations() (in module deeperwin.run_tools.setup_calculations)
setup_experiment_dir() (in module deeperwin.run_tools.dispatch)
setup_job_dir() (in module deeperwin.utils)
shared_modules (deeperwin.configuration.SharedOptimizationConfig attribute)
shared_optimization (deeperwin.configuration.OptimizationConfig attribute)
skip_burn_in (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
skip_pretraining (deeperwin.configuration.RestartConfig attribute)
(deeperwin.configuration.ReuseConfig attribute)
split_opt (deeperwin.configuration.DispatchConfig attribute)
split_params() (in module deeperwin.utils)
split_results_into_spins() (in module deeperwin.orbitals)
step() (deeperwin.optimizers.OptaxWrapper method)
stepsize_update_interval (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
sum_schnet_features (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
SymmetricFeatures (class in deeperwin.model)
system (deeperwin.configuration.DispatchConfig attribute)
T
tags (deeperwin.configuration.LoggingConfig attribute)
target_acceptance_rate (deeperwin.configuration.MCMCConfig attribute)
(deeperwin.configuration.MCMCConfigEvaluation attribute)
(deeperwin.configuration.MCMCConfigOptimization attribute)
(deeperwin.configuration.MCMCConfigPreTrain attribute)
time (deeperwin.configuration.DispatchConfig attribute)
to_prettified_yaml() (in module deeperwin.configuration)
U
update_configdict_and_validate() (deeperwin.configuration.ConfigBaseclass class method)
update_curvature_matrix_estimate() (deeperwin.curvature_tags_and_blocks.RepeatedDenseBlock method)
update_hessian_every_n_epochs (deeperwin.configuration.BFGSOptimizerConfig attribute)
update_inverse_period (deeperwin.configuration.OptimizerConfigKFAC attribute)
use (deeperwin.configuration.CuspCorrectionConfig attribute)
(deeperwin.configuration.ForceEvaluationConfig attribute)
(deeperwin.configuration.JastrowConfig attribute)
(deeperwin.configuration.PreTrainingConfig attribute)
(deeperwin.configuration.SharedOptimizationConfig attribute)
use_antithetic_sampling (deeperwin.configuration.ForceEvaluationConfig attribute)
use_average_h_one (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_average_h_two (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_batch_reweighting (deeperwin.configuration.OptimizationConfig attribute)
use_bf_factor (deeperwin.configuration.BaselineOrbitalsConfig attribute)
use_bf_factor_bias (deeperwin.configuration.BaselineOrbitalsConfig attribute)
use_bf_shift (deeperwin.configuration.BaselineOrbitalsConfig attribute)
use_bias (deeperwin.configuration.EnvelopeOrbitalsConfig attribute)
use_distance_features (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
use_el_el_cusp_correction (deeperwin.configuration.ModelConfig attribute)
(deeperwin.configuration.ModelConfigDeepErwin4 attribute)
use_el_el_differences (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigDPE4 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
use_el_el_spin (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
use_el_ion_differences (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
use_el_ion_stream (deeperwin.configuration.EmbeddingConfigDeepErwin4 attribute)
(deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_full_det (deeperwin.configuration.OrbitalsConfig attribute)
use_gpu (deeperwin.configuration.ComputationConfig attribute)
use_h_one (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_h_two_same_diff (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_id (deeperwin.configuration.WandBConfig attribute)
use_linear_out (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_local_coordinates (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigDPE4 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
use_only_leading_determinant (deeperwin.configuration.PreTrainingConfig attribute)
use_profiler (deeperwin.configuration.ComputationConfig attribute)
use_rbf_features (deeperwin.configuration.InputFeatureConfig attribute)
(deeperwin.configuration.InputFeatureConfigDPE1 attribute)
(deeperwin.configuration.InputFeatureConfigFermiNet attribute)
use_res_net (deeperwin.configuration.EmbeddingConfigDeepErwin1 attribute)
use_schnet_features (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
use_trainable_scales (deeperwin.configuration.BaselineOrbitalsConfig attribute)
use_trainable_shift_decay_radius (deeperwin.configuration.BaselineOrbitalsConfig attribute)
use_variance_reduction (deeperwin.configuration.BFGSOptimizerConfig attribute)
use_w_mapping (deeperwin.configuration.EmbeddingConfigFermiNet attribute)
W
wandb (deeperwin.configuration.LoggingConfig attribute)
WandBLogger (class in deeperwin.loggers)
Wavefunction (class in deeperwin.model)
WaveFunctionData (class in deeperwin.process_molecules_shared)
WavefunctionLogger (class in deeperwin.loggers)
weight_distribution (deeperwin.configuration.InitializationConfig attribute)
weight_scale (deeperwin.configuration.InitializationConfig attribute)
width_metric (deeperwin.configuration.ClippingConfig attribute)
write_history() (in module deeperwin.checkpoints)
Z
Z (deeperwin.configuration.PhysicalConfig attribute)