deepmd.pt.model package

Subpackages

• deepmd.pt.model.atomic_model package
  • BaseAtomicModel
    • BaseAtomicModel.atomic_output_def()
    • BaseAtomicModel.forward_common_atomic()
    • BaseAtomicModel.get_model_def_script()
    • BaseAtomicModel.get_nnei()
    • BaseAtomicModel.get_nsel()
    • BaseAtomicModel.get_ntypes()
    • BaseAtomicModel.reinit_atom_exclude()
    • BaseAtomicModel.reinit_pair_exclude()
    • BaseAtomicModel.serialize()
  • DPAtomicModel
    • DPAtomicModel.compute_or_load_stat()
    • DPAtomicModel.deserialize()
    • DPAtomicModel.fitting_output_def()
    • DPAtomicModel.forward_atomic()
    • DPAtomicModel.get_dim_aparam()
    • DPAtomicModel.get_dim_fparam()
    • DPAtomicModel.get_rcut()
    • DPAtomicModel.get_sel()
    • DPAtomicModel.get_sel_type()
    • DPAtomicModel.get_type_map()
    • DPAtomicModel.is_aparam_nall()
    • DPAtomicModel.mixed_types()
    • DPAtomicModel.serialize()
    • DPAtomicModel.training
  • DPZBLLinearAtomicModel
    • DPZBLLinearAtomicModel.deserialize()
    • DPZBLLinearAtomicModel.serialize()
    • DPZBLLinearAtomicModel.training
  • LinearAtomicModel
    • LinearAtomicModel.deserialize()
    • LinearAtomicModel.fitting_output_def()
    • LinearAtomicModel.forward_atomic()
    • LinearAtomicModel.get_dim_aparam()
    • LinearAtomicModel.get_dim_fparam()
    • LinearAtomicModel.get_model_nsels()
    • LinearAtomicModel.get_model_rcuts()
    • LinearAtomicModel.get_model_sels()
    • LinearAtomicModel.get_rcut()
    • LinearAtomicModel.get_sel()
    • LinearAtomicModel.get_sel_type()
    • LinearAtomicModel.get_type_map()
    • LinearAtomicModel.is_aparam_nall()
    • LinearAtomicModel.mixed_types()
    • LinearAtomicModel.serialize()
    • LinearAtomicModel.training
  • PairTabAtomicModel
    • PairTabAtomicModel.deserialize()
    • PairTabAtomicModel.fitting_output_def()
    • PairTabAtomicModel.forward_atomic()
    • PairTabAtomicModel.get_dim_aparam()
    • PairTabAtomicModel.get_dim_fparam()
    • PairTabAtomicModel.get_nsel()
    • PairTabAtomicModel.get_rcut()
    • PairTabAtomicModel.get_sel()
    • PairTabAtomicModel.get_sel_type()
    • PairTabAtomicModel.get_type_map()
    • PairTabAtomicModel.is_aparam_nall()
    • PairTabAtomicModel.mixed_types()
    • PairTabAtomicModel.serialize()
    • PairTabAtomicModel.training
  • Submodules
  • deepmd.pt.model.atomic_model.base_atomic_model module
    • BaseAtomicModel
      • BaseAtomicModel.atomic_output_def()
      • BaseAtomicModel.forward_common_atomic()
      • BaseAtomicModel.get_model_def_script()
      • BaseAtomicModel.get_nnei()
      • BaseAtomicModel.get_nsel()
      • BaseAtomicModel.get_ntypes()
      • BaseAtomicModel.reinit_atom_exclude()
      • BaseAtomicModel.reinit_pair_exclude()
      • BaseAtomicModel.serialize()
  • deepmd.pt.model.atomic_model.dp_atomic_model module
    • DPAtomicModel
      • DPAtomicModel.compute_or_load_stat()
      • DPAtomicModel.deserialize()
      • DPAtomicModel.fitting_output_def()
      • DPAtomicModel.forward_atomic()
      • DPAtomicModel.get_dim_aparam()
      • DPAtomicModel.get_dim_fparam()
      • DPAtomicModel.get_rcut()
      • DPAtomicModel.get_sel()
      • DPAtomicModel.get_sel_type()
      • DPAtomicModel.get_type_map()
      • DPAtomicModel.is_aparam_nall()
      • DPAtomicModel.mixed_types()
      • DPAtomicModel.serialize()
      • DPAtomicModel.training
  • deepmd.pt.model.atomic_model.linear_atomic_model module
    • DPZBLLinearAtomicModel
      • DPZBLLinearAtomicModel.deserialize()
      • DPZBLLinearAtomicModel.serialize()
      • DPZBLLinearAtomicModel.training
    • LinearAtomicModel
      • LinearAtomicModel.deserialize()
      • LinearAtomicModel.fitting_output_def()
      • LinearAtomicModel.forward_atomic()
      • LinearAtomicModel.get_dim_aparam()
      • LinearAtomicModel.get_dim_fparam()
      • LinearAtomicModel.get_model_nsels()
      • LinearAtomicModel.get_model_rcuts()
      • LinearAtomicModel.get_model_sels()
      • LinearAtomicModel.get_rcut()
      • LinearAtomicModel.get_sel()
      • LinearAtomicModel.get_sel_type()
      • LinearAtomicModel.get_type_map()
      • LinearAtomicModel.is_aparam_nall()
      • LinearAtomicModel.mixed_types()
      • LinearAtomicModel.serialize()
      • LinearAtomicModel.training
  • deepmd.pt.model.atomic_model.pairtab_atomic_model module
    • PairTabAtomicModel
      • PairTabAtomicModel.deserialize()
      • PairTabAtomicModel.fitting_output_def()
      • PairTabAtomicModel.forward_atomic()
      • PairTabAtomicModel.get_dim_aparam()
      • PairTabAtomicModel.get_dim_fparam()
      • PairTabAtomicModel.get_nsel()
      • PairTabAtomicModel.get_rcut()
      • PairTabAtomicModel.get_sel()
      • PairTabAtomicModel.get_sel_type()
      • PairTabAtomicModel.get_type_map()
      • PairTabAtomicModel.is_aparam_nall()
      • PairTabAtomicModel.mixed_types()
      • PairTabAtomicModel.serialize()
      • PairTabAtomicModel.training
• deepmd.pt.model.backbone package
  • BackBone
    • BackBone.forward()
    • BackBone.training
  • Evoformer2bBackBone
    • Evoformer2bBackBone.forward()
    • Evoformer2bBackBone.training
  • Submodules
  • deepmd.pt.model.backbone.backbone module
    • BackBone
      • BackBone.forward()
      • BackBone.training
  • deepmd.pt.model.backbone.evoformer2b module
    • Evoformer2bBackBone
      • Evoformer2bBackBone.forward()
      • Evoformer2bBackBone.training
• deepmd.pt.model.descriptor package
  • BaseDescriptor
  • DescriptorBlock
    • DescriptorBlock.compute_input_stats()
    • DescriptorBlock.forward()
    • DescriptorBlock.get_dim_emb()
    • DescriptorBlock.get_dim_in()
    • DescriptorBlock.get_dim_out()
    • DescriptorBlock.get_nsel()
    • DescriptorBlock.get_ntypes()
    • DescriptorBlock.get_rcut()
    • DescriptorBlock.get_sel()
    • DescriptorBlock.get_stats()
    • DescriptorBlock.local_cluster
    • DescriptorBlock.share_params()
    • DescriptorBlock.training
  • DescrptBlockHybrid
    • DescrptBlockHybrid.compute_input_stats()
    • DescrptBlockHybrid.dim_emb
    • DescrptBlockHybrid.dim_emb_list
    • DescrptBlockHybrid.dim_out
    • DescrptBlockHybrid.forward()
    • DescrptBlockHybrid.get_dim_emb()
    • DescrptBlockHybrid.get_dim_in()
    • DescrptBlockHybrid.get_dim_out()
    • DescrptBlockHybrid.get_nsel()
    • DescrptBlockHybrid.get_ntypes()
    • DescrptBlockHybrid.get_rcut()
    • DescrptBlockHybrid.get_sel()
    • DescrptBlockHybrid.mixed_types()
    • DescrptBlockHybrid.share_params()
    • DescrptBlockHybrid.training
  • DescrptBlockRepformers
    • DescrptBlockRepformers.compute_input_stats()
    • DescrptBlockRepformers.dim_emb
    • DescrptBlockRepformers.dim_in
    • DescrptBlockRepformers.dim_out
    • DescrptBlockRepformers.forward()
    • DescrptBlockRepformers.get_dim_emb()
    • DescrptBlockRepformers.get_dim_in()
    • DescrptBlockRepformers.get_dim_out()
    • DescrptBlockRepformers.get_nsel()
    • DescrptBlockRepformers.get_ntypes()
    • DescrptBlockRepformers.get_rcut()
    • DescrptBlockRepformers.get_sel()
    • DescrptBlockRepformers.get_stats()
    • DescrptBlockRepformers.mixed_types()
    • DescrptBlockRepformers.training
  • DescrptBlockSeA
    • DescrptBlockSeA.compute_input_stats()
    • DescrptBlockSeA.dim_in
    • DescrptBlockSeA.dim_out
    • DescrptBlockSeA.forward()
    • DescrptBlockSeA.get_dim_emb()
    • DescrptBlockSeA.get_dim_in()
    • DescrptBlockSeA.get_dim_out()
    • DescrptBlockSeA.get_nsel()
    • DescrptBlockSeA.get_ntypes()
    • DescrptBlockSeA.get_rcut()
    • DescrptBlockSeA.get_sel()
    • DescrptBlockSeA.get_stats()
    • DescrptBlockSeA.mixed_types()
    • DescrptBlockSeA.ndescrpt
    • DescrptBlockSeA.reinit_exclude()
  • DescrptBlockSeAtten
    • DescrptBlockSeAtten.compute_input_stats()
    • DescrptBlockSeAtten.dim_emb
    • DescrptBlockSeAtten.dim_in
    • DescrptBlockSeAtten.dim_out
    • DescrptBlockSeAtten.forward()
    • DescrptBlockSeAtten.get_dim_emb()
    • DescrptBlockSeAtten.get_dim_in()
    • DescrptBlockSeAtten.get_dim_out()
    • DescrptBlockSeAtten.get_nsel()
    • DescrptBlockSeAtten.get_ntypes()
    • DescrptBlockSeAtten.get_rcut()
    • DescrptBlockSeAtten.get_sel()
    • DescrptBlockSeAtten.get_stats()
    • DescrptBlockSeAtten.mixed_types()
    • DescrptBlockSeAtten.training
  • DescrptDPA1
    • DescrptDPA1.compute_input_stats()
    • DescrptDPA1.deserialize()
    • DescrptDPA1.dim_emb
    • DescrptDPA1.dim_out
    • DescrptDPA1.forward()
    • DescrptDPA1.get_dim_emb()
    • DescrptDPA1.get_dim_out()
    • DescrptDPA1.get_nsel()
    • DescrptDPA1.get_ntypes()
    • DescrptDPA1.get_rcut()
    • DescrptDPA1.get_sel()
    • DescrptDPA1.mixed_types()
    • DescrptDPA1.serialize()
    • DescrptDPA1.share_params()
    • DescrptDPA1.training
    • DescrptDPA1.update_sel()
  • DescrptDPA2
    • DescrptDPA2.compute_input_stats()
    • DescrptDPA2.deserialize()
    • DescrptDPA2.dim_emb
    • DescrptDPA2.dim_out
    • DescrptDPA2.forward()
    • DescrptDPA2.get_dim_emb()
    • DescrptDPA2.get_dim_out()
    • DescrptDPA2.get_nsel()
    • DescrptDPA2.get_ntypes()
    • DescrptDPA2.get_rcut()
    • DescrptDPA2.get_sel()
    • DescrptDPA2.mixed_types()
    • DescrptDPA2.serialize()
    • DescrptDPA2.share_params()
    • DescrptDPA2.training
    • DescrptDPA2.update_sel()
  • DescrptGaussianLcc
    • DescrptGaussianLcc.compute_input_stats()
    • DescrptGaussianLcc.dim_emb
    • DescrptGaussianLcc.dim_in
    • DescrptGaussianLcc.dim_out
    • DescrptGaussianLcc.forward()
    • DescrptGaussianLcc.training
  • DescrptHybrid
    • DescrptHybrid.compute_input_stats()
    • DescrptHybrid.deserialize()
    • DescrptHybrid.forward()
    • DescrptHybrid.get_dim_emb()
    • DescrptHybrid.get_dim_out()
    • DescrptHybrid.get_ntypes()
    • DescrptHybrid.get_rcut()
    • DescrptHybrid.get_sel()
    • DescrptHybrid.mixed_types()
    • DescrptHybrid.serialize()
    • DescrptHybrid.share_params()
    • DescrptHybrid.training
    • DescrptHybrid.update_sel()
  • DescrptSeA
    • DescrptSeA.compute_input_stats()
    • DescrptSeA.deserialize()
    • DescrptSeA.dim_out
    • DescrptSeA.forward()
    • DescrptSeA.get_dim_emb()
    • DescrptSeA.get_dim_out()
    • DescrptSeA.get_nsel()
    • DescrptSeA.get_ntypes()
    • DescrptSeA.get_rcut()
    • DescrptSeA.get_sel()
    • DescrptSeA.mixed_types()
    • DescrptSeA.reinit_exclude()
    • DescrptSeA.serialize()
    • DescrptSeA.set_stat_mean_and_stddev()
    • DescrptSeA.share_params()
    • DescrptSeA.training
    • DescrptSeA.update_sel()
  • DescrptSeR
    • DescrptSeR.compute_input_stats()
    • DescrptSeR.deserialize()
    • DescrptSeR.forward()
    • DescrptSeR.get_dim_emb()
    • DescrptSeR.get_dim_in()
    • DescrptSeR.get_dim_out()
    • DescrptSeR.get_nsel()
    • DescrptSeR.get_ntypes()
    • DescrptSeR.get_rcut()
    • DescrptSeR.get_sel()
    • DescrptSeR.get_stats()
    • DescrptSeR.mixed_types()
    • DescrptSeR.serialize()
    • DescrptSeR.set_stat_mean_and_stddev()
    • DescrptSeR.share_params()
    • DescrptSeR.training
    • DescrptSeR.update_sel()
  • make_default_type_embedding()
  • prod_env_mat()
  • Submodules
  • deepmd.pt.model.descriptor.base_descriptor module
  • deepmd.pt.model.descriptor.descriptor module
    • DescriptorBlock
      • DescriptorBlock.compute_input_stats()
      • DescriptorBlock.forward()
      • DescriptorBlock.get_dim_emb()
      • DescriptorBlock.get_dim_in()
      • DescriptorBlock.get_dim_out()
      • DescriptorBlock.get_nsel()
      • DescriptorBlock.get_ntypes()
      • DescriptorBlock.get_rcut()
      • DescriptorBlock.get_sel()
      • DescriptorBlock.get_stats()
      • DescriptorBlock.local_cluster
      • DescriptorBlock.share_params()
      • DescriptorBlock.training
    • make_default_type_embedding()
  • deepmd.pt.model.descriptor.dpa1 module
    • DescrptDPA1
      • DescrptDPA1.compute_input_stats()
      • DescrptDPA1.deserialize()
      • DescrptDPA1.dim_emb
      • DescrptDPA1.dim_out
      • DescrptDPA1.forward()
      • DescrptDPA1.get_dim_emb()
      • DescrptDPA1.get_dim_out()
      • DescrptDPA1.get_nsel()
      • DescrptDPA1.get_ntypes()
      • DescrptDPA1.get_rcut()
      • DescrptDPA1.get_sel()
      • DescrptDPA1.mixed_types()
      • DescrptDPA1.serialize()
      • DescrptDPA1.share_params()
      • DescrptDPA1.training
      • DescrptDPA1.update_sel()
  • deepmd.pt.model.descriptor.dpa2 module
    • DescrptDPA2
      • DescrptDPA2.compute_input_stats()
      • DescrptDPA2.deserialize()
      • DescrptDPA2.dim_emb
      • DescrptDPA2.dim_out
      • DescrptDPA2.forward()
      • DescrptDPA2.get_dim_emb()
      • DescrptDPA2.get_dim_out()
      • DescrptDPA2.get_nsel()
      • DescrptDPA2.get_ntypes()
      • DescrptDPA2.get_rcut()
      • DescrptDPA2.get_sel()
      • DescrptDPA2.mixed_types()
      • DescrptDPA2.serialize()
      • DescrptDPA2.share_params()
      • DescrptDPA2.training
      • DescrptDPA2.update_sel()
  • deepmd.pt.model.descriptor.env_mat module
    • prod_env_mat()
  • deepmd.pt.model.descriptor.gaussian_lcc module
    • DescrptGaussianLcc
      • DescrptGaussianLcc.compute_input_stats()
      • DescrptGaussianLcc.dim_emb
      • DescrptGaussianLcc.dim_in
      • DescrptGaussianLcc.dim_out
      • DescrptGaussianLcc.forward()
      • DescrptGaussianLcc.training
  • deepmd.pt.model.descriptor.hybrid module
    • DescrptBlockHybrid
      • DescrptBlockHybrid.compute_input_stats()
      • DescrptBlockHybrid.dim_emb
      • DescrptBlockHybrid.dim_emb_list
      • DescrptBlockHybrid.dim_out
      • DescrptBlockHybrid.forward()
      • DescrptBlockHybrid.get_dim_emb()
      • DescrptBlockHybrid.get_dim_in()
      • DescrptBlockHybrid.get_dim_out()
      • DescrptBlockHybrid.get_nsel()
      • DescrptBlockHybrid.get_ntypes()
      • DescrptBlockHybrid.get_rcut()
      • DescrptBlockHybrid.get_sel()
      • DescrptBlockHybrid.mixed_types()
      • DescrptBlockHybrid.share_params()
      • DescrptBlockHybrid.training
    • DescrptHybrid
      • DescrptHybrid.compute_input_stats()
      • DescrptHybrid.deserialize()
      • DescrptHybrid.forward()
      • DescrptHybrid.get_dim_emb()
      • DescrptHybrid.get_dim_out()
      • DescrptHybrid.get_ntypes()
      • DescrptHybrid.get_rcut()
      • DescrptHybrid.get_sel()
      • DescrptHybrid.mixed_types()
      • DescrptHybrid.nlist_cut_idx
      • DescrptHybrid.serialize()
      • DescrptHybrid.share_params()
      • DescrptHybrid.training
      • DescrptHybrid.update_sel()
  • deepmd.pt.model.descriptor.repformer_layer module
    • Atten2EquiVarApply
      • Atten2EquiVarApply.forward()
      • Atten2EquiVarApply.training
    • Atten2Map
      • Atten2Map.forward()
      • Atten2Map.training
    • Atten2MultiHeadApply
      • Atten2MultiHeadApply.forward()
      • Atten2MultiHeadApply.training
    • LocalAtten
      • LocalAtten.forward()
      • LocalAtten.training
    • RepformerLayer
      • RepformerLayer.cal_1_dim()
      • RepformerLayer.forward()
      • RepformerLayer.list_update()
      • RepformerLayer.list_update_res_avg()
      • RepformerLayer.list_update_res_incr()
      • RepformerLayer.training
    • torch_linear()
  • deepmd.pt.model.descriptor.repformers module
    • DescrptBlockRepformers
      • DescrptBlockRepformers.compute_input_stats()
      • DescrptBlockRepformers.dim_emb
      • DescrptBlockRepformers.dim_in
      • DescrptBlockRepformers.dim_out
      • DescrptBlockRepformers.forward()
      • DescrptBlockRepformers.get_dim_emb()
      • DescrptBlockRepformers.get_dim_in()
      • DescrptBlockRepformers.get_dim_out()
      • DescrptBlockRepformers.get_nsel()
      • DescrptBlockRepformers.get_ntypes()
      • DescrptBlockRepformers.get_rcut()
      • DescrptBlockRepformers.get_sel()
      • DescrptBlockRepformers.get_stats()
      • DescrptBlockRepformers.mixed_types()
      • DescrptBlockRepformers.training
    • torch_linear()
  • deepmd.pt.model.descriptor.se_a module
    • DescrptBlockSeA
      • DescrptBlockSeA.compute_input_stats()
      • DescrptBlockSeA.dim_in
      • DescrptBlockSeA.dim_out
      • DescrptBlockSeA.forward()
      • DescrptBlockSeA.get_dim_emb()
      • DescrptBlockSeA.get_dim_in()
      • DescrptBlockSeA.get_dim_out()
      • DescrptBlockSeA.get_nsel()
      • DescrptBlockSeA.get_ntypes()
      • DescrptBlockSeA.get_rcut()
      • DescrptBlockSeA.get_sel()
      • DescrptBlockSeA.get_stats()
      • DescrptBlockSeA.mixed_types()
      • DescrptBlockSeA.ndescrpt
      • DescrptBlockSeA.reinit_exclude()
      • DescrptBlockSeA.training
    • DescrptSeA
      • DescrptSeA.compute_input_stats()
      • DescrptSeA.deserialize()
      • DescrptSeA.dim_out
      • DescrptSeA.forward()
      • DescrptSeA.get_dim_emb()
      • DescrptSeA.get_dim_out()
      • DescrptSeA.get_nsel()
      • DescrptSeA.get_ntypes()
      • DescrptSeA.get_rcut()
      • DescrptSeA.get_sel()
      • DescrptSeA.mixed_types()
      • DescrptSeA.reinit_exclude()
      • DescrptSeA.serialize()
      • DescrptSeA.set_stat_mean_and_stddev()
      • DescrptSeA.share_params()
      • DescrptSeA.training
      • DescrptSeA.update_sel()
    • analyze_descrpt()
  • deepmd.pt.model.descriptor.se_atten module
    • DescrptBlockSeAtten
      • DescrptBlockSeAtten.compute_input_stats()
      • DescrptBlockSeAtten.dim_emb
      • DescrptBlockSeAtten.dim_in
      • DescrptBlockSeAtten.dim_out
      • DescrptBlockSeAtten.forward()
      • DescrptBlockSeAtten.get_dim_emb()
      • DescrptBlockSeAtten.get_dim_in()
      • DescrptBlockSeAtten.get_dim_out()
      • DescrptBlockSeAtten.get_nsel()
      • DescrptBlockSeAtten.get_ntypes()
      • DescrptBlockSeAtten.get_rcut()
      • DescrptBlockSeAtten.get_sel()
      • DescrptBlockSeAtten.get_stats()
      • DescrptBlockSeAtten.mixed_types()
      • DescrptBlockSeAtten.training
    • analyze_descrpt()
  • deepmd.pt.model.descriptor.se_r module
    • DescrptSeR
      • DescrptSeR.compute_input_stats()
      • DescrptSeR.deserialize()
      • DescrptSeR.forward()
      • DescrptSeR.get_dim_emb()
      • DescrptSeR.get_dim_in()
      • DescrptSeR.get_dim_out()
      • DescrptSeR.get_nsel()
      • DescrptSeR.get_ntypes()
      • DescrptSeR.get_rcut()
      • DescrptSeR.get_sel()
      • DescrptSeR.get_stats()
      • DescrptSeR.mixed_types()
      • DescrptSeR.serialize()
      • DescrptSeR.set_stat_mean_and_stddev()
      • DescrptSeR.share_params()
      • DescrptSeR.training
      • DescrptSeR.update_sel()
• deepmd.pt.model.model package
  • BaseModel
    • BaseModel.compute_or_load_stat()
    • BaseModel.model_def_script
  • DPModel
    • DPModel.training
    • DPModel.update_sel()
  • DPZBLModel
    • DPZBLModel.forward()
    • DPZBLModel.forward_lower()
    • DPZBLModel.model_type
    • DPZBLModel.training
    • DPZBLModel.update_sel()
  • EnergyModel
    • EnergyModel.forward()
    • EnergyModel.forward_lower()
    • EnergyModel.model_type
    • EnergyModel.training
  • get_model()
  • get_zbl_model()
  • make_hessian_model()
  • make_model()
  • Submodules
  • deepmd.pt.model.model.dipole_model module
    • DipoleModel
      • DipoleModel.forward()
      • DipoleModel.forward_lower()
      • DipoleModel.model_type
      • DipoleModel.training
  • deepmd.pt.model.model.dp_model module
    • DPModel
      • DPModel.training
      • DPModel.update_sel()
  • deepmd.pt.model.model.dp_zbl_model module
    • DPZBLModel
      • DPZBLModel.forward()
      • DPZBLModel.forward_lower()
      • DPZBLModel.model_type
      • DPZBLModel.training
      • DPZBLModel.update_sel()
  • deepmd.pt.model.model.ener_model module
    • EnergyModel
      • EnergyModel.forward()
      • EnergyModel.forward_lower()
      • EnergyModel.model_type
      • EnergyModel.training
  • deepmd.pt.model.model.make_hessian_model module
    • make_hessian_model()
  • deepmd.pt.model.model.make_model module
    • make_model()
  • deepmd.pt.model.model.model module
    • BaseModel
      • BaseModel.compute_or_load_stat()
      • BaseModel.model_def_script
  • deepmd.pt.model.model.polar_model module
    • PolarModel
      • PolarModel.forward()
      • PolarModel.forward_lower()
      • PolarModel.model_type
      • PolarModel.training
  • deepmd.pt.model.model.transform_output module
    • atomic_virial_corr()
    • communicate_extended_output()
    • fit_output_to_model_output()
    • get_atom_axis()
    • get_leading_dims()
    • take_deriv()
    • task_deriv_one()
• deepmd.pt.model.network package
  • Submodules
  • deepmd.pt.model.network.mlp module
    • MLP
      • MLP.forward()
      • MLP.training
    • MLPLayer
      • MLPLayer.check_type_consistency()
      • MLPLayer.deserialize()
      • MLPLayer.dim_in()
      • MLPLayer.dim_out()
      • MLPLayer.forward()
      • MLPLayer.serialize()
      • MLPLayer.training
    • NetworkCollection
      • NetworkCollection.NETWORK_TYPE_MAP
    • empty_t()
  • deepmd.pt.model.network.network module
    • AtomAttention
      • AtomAttention.forward()
      • AtomAttention.training
    • Attention
      • Attention.forward()
      • Attention.training
    • DropPath
      • DropPath.extra_repr()
      • DropPath.forward()
      • DropPath.training
    • Dropout
      • Dropout.forward()
      • Dropout.training
    • Embedding
      • Embedding.embedding_dim
      • Embedding.freeze
      • Embedding.max_norm
      • Embedding.norm_type
      • Embedding.num_embeddings
      • Embedding.padding_idx
      • Embedding.scale_grad_by_freq
      • Embedding.sparse
      • Embedding.weight
    • EnergyHead
      • EnergyHead.forward()
      • EnergyHead.training
    • Evoformer2bEncoder
      • Evoformer2bEncoder.forward()
      • Evoformer2bEncoder.training
    • Evoformer3bEncoder
      • Evoformer3bEncoder.forward()
      • Evoformer3bEncoder.training
    • Evoformer3bEncoderLayer
      • Evoformer3bEncoderLayer.forward()
      • Evoformer3bEncoderLayer.shared_dropout()
      • Evoformer3bEncoderLayer.training
      • Evoformer3bEncoderLayer.update_pair()
    • EvoformerEncoderLayer
      • EvoformerEncoderLayer.forward()
      • EvoformerEncoderLayer.training
    • GatedSelfAttetion
      • GatedSelfAttetion.forward()
      • GatedSelfAttetion.training
    • GaussianEmbedding
      • GaussianEmbedding.forward()
      • GaussianEmbedding.training
    • GaussianKernel
      • GaussianKernel.forward()
      • GaussianKernel.training
    • Identity
      • Identity.forward()
      • Identity.training
    • Linear
      • Linear.in_features
      • Linear.out_features
      • Linear.weight
    • LocalSelfMultiheadAttention
      • LocalSelfMultiheadAttention.forward()
      • LocalSelfMultiheadAttention.training
    • MaskLMHead
      • MaskLMHead.forward()
      • MaskLMHead.training
    • NeighborWiseAttention
      • NeighborWiseAttention.forward()
      • NeighborWiseAttention.training
    • NeighborWiseAttentionLayer
      • NeighborWiseAttentionLayer.ffn
      • NeighborWiseAttentionLayer.forward()
    • NodeTaskHead
      • NodeTaskHead.forward()
      • NodeTaskHead.training
      • NodeTaskHead.zero_init()
    • NonLinear
      • NonLinear.forward()
      • NonLinear.training
      • NonLinear.zero_init()
    • NonLinearHead
      • NonLinearHead.forward()
      • NonLinearHead.training
    • OuterProduct
      • OuterProduct.forward()
      • OuterProduct.training
    • ResidualDeep
      • ResidualDeep.forward()
      • ResidualDeep.training
    • ResidualLinear
      • ResidualLinear.forward()
      • ResidualLinear.resnet
    • SimpleLinear
      • SimpleLinear.forward()
      • SimpleLinear.use_timestep
    • Tensor()
    • Transition
      • Transition.forward()
      • Transition.training
    • TriangleMultiplication
      • TriangleMultiplication.forward()
      • TriangleMultiplication.training
    • TypeEmbedNet
      • TypeEmbedNet.forward()
      • TypeEmbedNet.share_params()
      • TypeEmbedNet.training
    • TypeFilter
      • TypeFilter.forward()
      • TypeFilter.tebd_mode
      • TypeFilter.use_tebd
    • checkpoint_sequential()
    • softmax_dropout()
• deepmd.pt.model.task package
  • BaseFitting
  • DenoiseNet
    • DenoiseNet.training
  • DipoleFittingNet
    • DipoleFittingNet.compute_output_stats()
    • DipoleFittingNet.forward()
    • DipoleFittingNet.output_def()
    • DipoleFittingNet.serialize()
    • DipoleFittingNet.training
  • EnergyFittingNet
    • EnergyFittingNet.deserialize()
    • EnergyFittingNet.serialize()
    • EnergyFittingNet.training
  • EnergyFittingNetDirect
    • EnergyFittingNetDirect.training
  • Fitting
    • Fitting.change_energy_bias()
    • Fitting.share_params()
    • Fitting.training
  • FittingNetAttenLcc
    • FittingNetAttenLcc.forward()
    • FittingNetAttenLcc.training
  • PolarFittingNet
    • PolarFittingNet.compute_output_stats()
    • PolarFittingNet.forward()
    • PolarFittingNet.output_def()
    • PolarFittingNet.serialize()
    • PolarFittingNet.training
  • TypePredictNet
    • TypePredictNet.forward()
    • TypePredictNet.training
  • Submodules
  • deepmd.pt.model.task.atten_lcc module
    • FittingNetAttenLcc
      • FittingNetAttenLcc.forward()
      • FittingNetAttenLcc.training
  • deepmd.pt.model.task.base_fitting module
  • deepmd.pt.model.task.denoise module
    • DenoiseNet
      • DenoiseNet.training
  • deepmd.pt.model.task.dipole module
    • DipoleFittingNet
      • DipoleFittingNet.compute_output_stats()
      • DipoleFittingNet.forward()
      • DipoleFittingNet.output_def()
      • DipoleFittingNet.serialize()
      • DipoleFittingNet.training
  • deepmd.pt.model.task.ener module
    • EnergyFittingNet
      • EnergyFittingNet.deserialize()
      • EnergyFittingNet.serialize()
      • EnergyFittingNet.training
    • EnergyFittingNetDirect
      • EnergyFittingNetDirect.training
    • InvarFitting
      • InvarFitting.training
  • deepmd.pt.model.task.fitting module
    • Fitting
      • Fitting.change_energy_bias()
      • Fitting.share_params()
      • Fitting.training
    • GeneralFitting
      • GeneralFitting.deserialize()
      • GeneralFitting.get_dim_aparam()
      • GeneralFitting.get_dim_fparam()
      • GeneralFitting.get_sel_type()
      • GeneralFitting.reinit_exclude()
      • GeneralFitting.serialize()
      • GeneralFitting.training
  • deepmd.pt.model.task.polarizability module
    • PolarFittingNet
      • PolarFittingNet.compute_output_stats()
      • PolarFittingNet.forward()
      • PolarFittingNet.output_def()
      • PolarFittingNet.serialize()
      • PolarFittingNet.training
  • deepmd.pt.model.task.task module
  • deepmd.pt.model.task.type_predict module
    • TypePredictNet
      • TypePredictNet.forward()
      • TypePredictNet.training