- data_bias_nsample:
- data_dict:
- data_stat() (deepmd.model.ener.EnerModel method)
- data_stat_nbatch:
- data_stat_protect:
- dec2bin() (deepmd.nvnmd.utils.Encode method)
- decay_steps:
- DeepDipole (class in deepmd.infer)
- DeepEval (class in deepmd)
- DeepGlobalPolar (class in deepmd.infer)
- deepmd
- deepmd.calculator
- deepmd.cluster
- deepmd.cluster.local
- deepmd.cluster.slurm
- deepmd.common
- deepmd.descriptor
- deepmd.descriptor.descriptor
- deepmd.descriptor.hybrid
- deepmd.descriptor.loc_frame
- deepmd.descriptor.se
- deepmd.descriptor.se_a
- deepmd.descriptor.se_a_ebd
- deepmd.descriptor.se_a_ef
- deepmd.descriptor.se_atten
- deepmd.descriptor.se_r
- deepmd.descriptor.se_t
- deepmd.entrypoints
- deepmd.entrypoints.compress
- deepmd.entrypoints.config
- deepmd.entrypoints.convert
- deepmd.entrypoints.doc
- deepmd.entrypoints.freeze
- deepmd.entrypoints.main
- deepmd.entrypoints.neighbor_stat
- deepmd.entrypoints.test
- deepmd.entrypoints.train
- deepmd.entrypoints.transfer
- deepmd.env
- deepmd.env.op_grads_module
- deepmd.env.op_module
- deepmd.fit
- deepmd.fit.dipole
- deepmd.fit.ener
- deepmd.fit.fitting
- deepmd.fit.polar
- deepmd.infer
- deepmd.infer.data_modifier
- deepmd.infer.deep_dipole
- deepmd.infer.deep_eval
- deepmd.infer.deep_polar
- deepmd.infer.deep_pot
- deepmd.infer.deep_tensor
- deepmd.infer.deep_wfc
- deepmd.infer.ewald_recp
- deepmd.infer.model_devi
- deepmd.loggers
- deepmd.loggers.loggers
- deepmd.loss
- deepmd.loss.ener
- deepmd.loss.loss
- deepmd.loss.tensor
- deepmd.model
- deepmd.model.ener
- deepmd.model.model
- deepmd.model.model_stat
- deepmd.model.multi
- deepmd.model.tensor
- deepmd.nvnmd
- deepmd.nvnmd.data
- deepmd.nvnmd.data.data
- deepmd.nvnmd.descriptor
- deepmd.nvnmd.descriptor.se_a
- deepmd.nvnmd.entrypoints
- deepmd.nvnmd.entrypoints.freeze
- deepmd.nvnmd.entrypoints.mapt
- deepmd.nvnmd.entrypoints.train
- deepmd.nvnmd.entrypoints.wrap
- deepmd.nvnmd.fit
- deepmd.nvnmd.fit.ener
- deepmd.nvnmd.utils
- deepmd.nvnmd.utils.argcheck
- deepmd.nvnmd.utils.config
- deepmd.nvnmd.utils.encode
- deepmd.nvnmd.utils.fio
- deepmd.nvnmd.utils.network
- deepmd.nvnmd.utils.op
- deepmd.nvnmd.utils.weight
- deepmd.op
- deepmd.train
- deepmd.train.run_options
- deepmd.train.trainer
- deepmd.utils
- deepmd.utils.argcheck
- deepmd.utils.batch_size
- deepmd.utils.compat
- deepmd.utils.convert
- deepmd.utils.data
- deepmd.utils.data_system
- deepmd.utils.errors
- deepmd.utils.finetune
- deepmd.utils.graph
- deepmd.utils.learning_rate
- deepmd.utils.neighbor_stat
- deepmd.utils.network
- deepmd.utils.pair_tab
- deepmd.utils.parallel_op
- deepmd.utils.path
- deepmd.utils.plugin
- deepmd.utils.random
- deepmd.utils.sess
- deepmd.utils.tabulate
- deepmd.utils.type_embed
- deepmd.utils.weight_avg
- deepmd::AtomMap (C++ class)
- deepmd::AtomMap::AtomMap (C++ function), [1]
- deepmd::AtomMap::backward (C++ function)
- deepmd::AtomMap::forward (C++ function)
- deepmd::AtomMap::get_bkw_map (C++ function)
- deepmd::AtomMap::get_fwd_map (C++ function)
- deepmd::AtomMap::get_type (C++ function)
- deepmd::build_nlist_cpu (C++ function)
- deepmd::build_nlist_gpu (C++ function)
- deepmd::check_status (C++ function)
- deepmd::compute_cell_info (C++ function)
- deepmd::convert_nlist (C++ function)
- deepmd::convert_nlist_gpu_device (C++ function)
- deepmd::convert_pbtxt_to_pb (C++ function)
- deepmd::convert_to_inter_cpu (C++ function)
- deepmd::convert_to_inter_gpu (C++ function)
- deepmd::convert_to_phys_cpu (C++ function)
- deepmd::convert_to_phys_gpu (C++ function)
- deepmd::copy_coord_cpu (C++ function)
- deepmd::copy_coord_gpu (C++ function)
- deepmd::cos_switch (C++ function), [1]
- deepmd::cprod (C++ function)
- deepmd::cum_sum (C++ function)
- deepmd::deepmd_exception (C++ struct), [1]
- deepmd::deepmd_exception::deepmd_exception (C++ function), [1]
- deepmd::deepmd_exception_oom (C++ struct)
- deepmd::deepmd_exception_oom::deepmd_exception_oom (C++ function), [1]
- deepmd::DeepPot (C++ class)
- deepmd::DeepPot::compute (C++ function), [1], [2], [3]
- deepmd::DeepPot::cutoff (C++ function)
- deepmd::DeepPot::DeepPot (C++ function), [1]
- deepmd::DeepPot::dim_aparam (C++ function)
- deepmd::DeepPot::dim_fparam (C++ function)
- deepmd::DeepPot::get_type_map (C++ function)
- deepmd::DeepPot::init (C++ function)
- deepmd::DeepPot::numb_types (C++ function)
- deepmd::DeepPot::print_summary (C++ function)
- deepmd::DeepPot::~DeepPot (C++ function)
- deepmd::DeepPotModelDevi (C++ class)
- deepmd::DeepPotModelDevi::compute (C++ function), [1]
- deepmd::DeepPotModelDevi::compute_avg (C++ function), [1]
- deepmd::DeepPotModelDevi::compute_relative_std (C++ function)
- deepmd::DeepPotModelDevi::compute_relative_std_f (C++ function)
- deepmd::DeepPotModelDevi::compute_std (C++ function)
- deepmd::DeepPotModelDevi::compute_std_e (C++ function)
- deepmd::DeepPotModelDevi::compute_std_f (C++ function)
- deepmd::DeepPotModelDevi::cutoff (C++ function)
- deepmd::DeepPotModelDevi::DeepPotModelDevi (C++ function), [1]
- deepmd::DeepPotModelDevi::dim_aparam (C++ function)
- deepmd::DeepPotModelDevi::dim_fparam (C++ function)
- deepmd::DeepPotModelDevi::init (C++ function)
- deepmd::DeepPotModelDevi::numb_types (C++ function)
- deepmd::DeepPotModelDevi::~DeepPotModelDevi (C++ function)
- deepmd::DeepTensor (C++ class)
- deepmd::DeepTensor::compute (C++ function), [1], [2], [3], [4], [5]
- deepmd::DeepTensor::cutoff (C++ function)
- deepmd::DeepTensor::DeepTensor (C++ function), [1]
- deepmd::DeepTensor::init (C++ function)
- deepmd::DeepTensor::numb_types (C++ function)
- deepmd::DeepTensor::output_dim (C++ function)
| - deepmd::DeepTensor::print_summary (C++ function)
- deepmd::DeepTensor::sel_types (C++ function)
- deepmd::DeepTensor::~DeepTensor (C++ function)
- deepmd::delete_device_memory (C++ function)
- deepmd::DipoleChargeModifier (C++ class)
- deepmd::DipoleChargeModifier::compute (C++ function)
- deepmd::DipoleChargeModifier::cutoff (C++ function)
- deepmd::DipoleChargeModifier::DipoleChargeModifier (C++ function), [1]
- deepmd::DipoleChargeModifier::init (C++ function)
- deepmd::DipoleChargeModifier::numb_types (C++ function)
- deepmd::DipoleChargeModifier::print_summary (C++ function)
- deepmd::DipoleChargeModifier::sel_types (C++ function)
- deepmd::DipoleChargeModifier::~DipoleChargeModifier (C++ function)
- deepmd::dot1 (C++ function)
- deepmd::dot2 (C++ function)
- deepmd::dot3 (C++ function)
- deepmd::dot4 (C++ function)
- deepmd::dotmv3 (C++ function)
- deepmd::DPGetDeviceCount (C++ function)
- deepmd::DPSetDevice (C++ function)
- deepmd::ElectrostaticConvertion (C++ member)
- deepmd::ENERGYTYPE (C++ type)
- deepmd::env_mat_a_cpu (C++ function)
- deepmd::env_mat_nbor_update (C++ function)
- deepmd::env_mat_r_cpu (C++ function)
- deepmd::ewald_recp (C++ function)
- deepmd::EwaldParameters (C++ struct)
- deepmd::EwaldParameters::beta (C++ member)
- deepmd::EwaldParameters::rcut (C++ member)
- deepmd::EwaldParameters::spacing (C++ member)
- deepmd::format_nbor_list_gpu_cuda (C++ function)
- deepmd::format_nlist_cpu (C++ function)
- deepmd::free_nlist_gpu_device (C++ function)
- deepmd::gelu_cpu (C++ function)
- deepmd::gelu_gpu_cuda (C++ function)
- deepmd::gelu_grad_cpu (C++ function)
- deepmd::gelu_grad_gpu_cuda (C++ function)
- deepmd::gelu_grad_grad_cpu (C++ function)
- deepmd::gelu_grad_grad_gpu_cuda (C++ function)
- deepmd::get_env_nthreads (C++ function)
- deepmd::hpp::convert_nlist (C++ function)
- deepmd::hpp::convert_pbtxt_to_pb (C++ function)
- deepmd::hpp::DeepPot (C++ class)
- deepmd::hpp::DeepPot::compute (C++ function), [1], [2], [3]
- deepmd::hpp::DeepPot::cutoff (C++ function)
- deepmd::hpp::DeepPot::DeepPot (C++ function), [1]
- deepmd::hpp::DeepPot::get_type_map (C++ function)
- deepmd::hpp::DeepPot::init (C++ function)
- deepmd::hpp::DeepPot::numb_types (C++ function)
- deepmd::hpp::DeepPot::~DeepPot (C++ function)
- deepmd::hpp::DeepPotModelDevi (C++ class)
- deepmd::hpp::DeepPotModelDevi::compute (C++ function), [1]
- deepmd::hpp::DeepPotModelDevi::cutoff (C++ function)
- deepmd::hpp::DeepPotModelDevi::DeepPotModelDevi (C++ function), [1]
- deepmd::hpp::DeepPotModelDevi::init (C++ function)
- deepmd::hpp::DeepPotModelDevi::numb_types (C++ function)
- deepmd::hpp::DeepPotModelDevi::~DeepPotModelDevi (C++ function)
- deepmd::hpp::DeepTensor (C++ class)
- deepmd::hpp::DeepTensor::compute (C++ function), [1], [2], [3], [4], [5]
- deepmd::hpp::DeepTensor::cutoff (C++ function)
- deepmd::hpp::DeepTensor::DeepTensor (C++ function), [1]
- deepmd::hpp::DeepTensor::init (C++ function)
- deepmd::hpp::DeepTensor::numb_types (C++ function)
- deepmd::hpp::DeepTensor::output_dim (C++ function)
- deepmd::hpp::DeepTensor::sel_types (C++ function)
- deepmd::hpp::DeepTensor::~DeepTensor (C++ function)
- deepmd::hpp::InputNlist (C++ struct)
- deepmd::hpp::InputNlist::firstneigh (C++ member)
- deepmd::hpp::InputNlist::ilist (C++ member)
- deepmd::hpp::InputNlist::InputNlist (C++ function), [1]
- deepmd::hpp::InputNlist::inum (C++ member)
- deepmd::hpp::InputNlist::nl (C++ member)
- deepmd::hpp::InputNlist::numneigh (C++ member)
- deepmd::init_region_cpu (C++ function)
- deepmd::InputNlist (C++ struct)
- deepmd::InputNlist::firstneigh (C++ member)
- deepmd::InputNlist::ilist (C++ member)
- deepmd::InputNlist::InputNlist (C++ function), [1]
- deepmd::InputNlist::inum (C++ member)
- deepmd::InputNlist::numneigh (C++ member)
- deepmd::InputNlist::~InputNlist (C++ function)
- deepmd::invsqrt (C++ function)
- deepmd::invsqrt<double> (C++ function)
- deepmd::invsqrt<float> (C++ function)
- deepmd::load_op_library (C++ function)
- deepmd::malloc_device_memory (C++ function), [1], [2]
- deepmd::malloc_device_memory_sync (C++ function), [1], [2]
- deepmd::map_aparam_cpu (C++ function)
- deepmd::max_numneigh (C++ function)
- deepmd::memcpy_device_to_host (C++ function), [1], [2]
- deepmd::memcpy_host_to_device (C++ function), [1], [2]
- deepmd::memset_device_memory (C++ function)
- deepmd::model_compatable (C++ function)
- deepmd::name_prefix (C++ function)
- deepmd::NeighborListData (C++ struct)
- deepmd::NeighborListData::copy_from_nlist (C++ function)
- deepmd::NeighborListData::firstneigh (C++ member)
- deepmd::NeighborListData::ilist (C++ member)
- deepmd::NeighborListData::jlist (C++ member)
- deepmd::NeighborListData::make_inlist (C++ function)
- deepmd::NeighborListData::numneigh (C++ member)
- deepmd::NeighborListData::shuffle (C++ function), [1]
- deepmd::NeighborListData::shuffle_exclude_empty (C++ function)
- deepmd::normalize_coord_cpu (C++ function)
- deepmd::normalize_coord_gpu (C++ function)
- deepmd::pair_tab_cpu (C++ function)
- deepmd::prod_env_mat_a_cpu (C++ function)
- deepmd::prod_env_mat_a_gpu_cuda (C++ function)
- deepmd::prod_env_mat_r_cpu (C++ function)
- deepmd::prod_env_mat_r_gpu_cuda (C++ function)
- deepmd::prod_force_a_cpu (C++ function)
- deepmd::prod_force_a_gpu_cuda (C++ function)
- deepmd::prod_force_grad_a_cpu (C++ function)
- deepmd::prod_force_grad_a_gpu_cuda (C++ function)
- deepmd::prod_force_grad_r_cpu (C++ function)
- deepmd::prod_force_grad_r_gpu_cuda (C++ function)
- deepmd::prod_force_r_cpu (C++ function)
- deepmd::prod_force_r_gpu_cuda (C++ function)
- deepmd::prod_virial_a_cpu (C++ function)
- deepmd::prod_virial_a_gpu_cuda (C++ function)
- deepmd::prod_virial_grad_a_cpu (C++ function)
- deepmd::prod_virial_grad_a_gpu_cuda (C++ function)
- deepmd::prod_virial_grad_r_cpu (C++ function)
- deepmd::prod_virial_grad_r_gpu_cuda (C++ function)
- deepmd::prod_virial_r_cpu (C++ function)
- deepmd::prod_virial_r_gpu_cuda (C++ function)
- deepmd::read_file_to_string (C++ function)
- deepmd::Region (C++ struct)
- deepmd::Region::boxt (C++ member)
- deepmd::Region::rec_boxt (C++ member)
- deepmd::Region::Region (C++ function)
- deepmd::Region::~Region (C++ function)
- deepmd::select_by_type (C++ function)
- deepmd::select_map (C++ function), [1]
- deepmd::select_map_inv (C++ function), [1]
- deepmd::select_real_atoms (C++ function)
- deepmd::session_get_dtype (C++ function)
- deepmd::session_get_scalar (C++ function)
- deepmd::session_get_vector (C++ function)
- deepmd::session_input_tensors (C++ function), [1]
- deepmd::soft_min_switch_cpu (C++ function)
- deepmd::soft_min_switch_force_cpu (C++ function)
- deepmd::soft_min_switch_force_grad_cpu (C++ function)
- deepmd::soft_min_switch_virial_cpu (C++ function)
- deepmd::soft_min_switch_virial_grad_cpu (C++ function)
- deepmd::spline3_switch (C++ function)
- deepmd::spline5_switch (C++ function)
- deepmd::STRINGTYPE (C++ type)
- deepmd::tabulate_fusion_se_a_cpu (C++ function)
- deepmd::tabulate_fusion_se_a_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_a_grad_cpu (C++ function)
- deepmd::tabulate_fusion_se_a_grad_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_a_grad_grad_cpu (C++ function)
- deepmd::tabulate_fusion_se_a_grad_grad_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_r_cpu (C++ function)
- deepmd::tabulate_fusion_se_r_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_r_grad_cpu (C++ function)
- deepmd::tabulate_fusion_se_r_grad_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_r_grad_grad_cpu (C++ function)
- deepmd::tabulate_fusion_se_r_grad_grad_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_t_cpu (C++ function)
- deepmd::tabulate_fusion_se_t_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_t_grad_cpu (C++ function)
- deepmd::tabulate_fusion_se_t_grad_gpu_cuda (C++ function)
- deepmd::tabulate_fusion_se_t_grad_grad_cpu (C++ function)
- deepmd::tabulate_fusion_se_t_grad_grad_gpu_cuda (C++ function)
- deepmd::test_encoding_decoding_nbor_info_gpu_cuda (C++ function)
- deepmd::tf_exception (C++ struct)
- deepmd::tf_exception::tf_exception (C++ function), [1]
- deepmd::use_nei_info_cpu (C++ function)
- deepmd::use_nei_info_gpu (C++ function)
- deepmd::use_nlist_map (C++ function)
- deepmd::volume_cpu (C++ function)
- deepmd::volume_gpu (C++ function)
- DeepmdData (class in deepmd.utils.data)
- DeepmdDataSystem (class in deepmd.utils.data_system)
- DeepPolar (class in deepmd.infer)
- DeepPot (class in deepmd.infer)
- DeepPotential() (in module deepmd)
- DeepTensor (class in deepmd.infer.deep_tensor)
- DeepWFC (class in deepmd.infer)
- deprecate_numb_test() (in module deepmd.utils.compat)
- Descriptor (class in deepmd.descriptor.descriptor)
- descriptor:
- Descrpt() (in module deepmd.env.op_module)
- descrpt() (in module deepmd.env.op_module)
- descrpt2r4() (in module deepmd.nvnmd.descriptor.se_a)
- descrpt_hybrid_args() (in module deepmd.utils.argcheck)
- descrpt_local_frame_args() (in module deepmd.utils.argcheck)
- descrpt_norot() (in module deepmd.env.op_module)
- descrpt_se_a() (in module deepmd.env.op_module)
- descrpt_se_a_args() (in module deepmd.utils.argcheck)
- descrpt_se_a_ef() (in module deepmd.env.op_module)
- descrpt_se_a_ef_para() (in module deepmd.env.op_module)
- descrpt_se_a_ef_vert() (in module deepmd.env.op_module)
- descrpt_se_a_tpe_args() (in module deepmd.utils.argcheck)
- descrpt_se_atten_args() (in module deepmd.utils.argcheck)
- descrpt_se_r() (in module deepmd.env.op_module)
- descrpt_se_r_args() (in module deepmd.utils.argcheck)
- descrpt_se_t_args() (in module deepmd.utils.argcheck)
- descrpt_variant_type_args() (in module deepmd.utils.argcheck)
- DescrptHybrid (class in deepmd.descriptor.hybrid)
- DescrptLocFrame (class in deepmd.descriptor.loc_frame)
- DescrptNorot() (in module deepmd.env.op_module)
- DescrptSe (class in deepmd.descriptor.se)
- DescrptSeA (class in deepmd.descriptor.se_a)
- DescrptSeA() (in module deepmd.env.op_module)
- DescrptSeAEbd (class in deepmd.descriptor.se_a_ebd)
- DescrptSeAEf (class in deepmd.descriptor.se_a_ef)
- DescrptSeAEf() (in module deepmd.env.op_module)
- DescrptSeAEfLower (class in deepmd.descriptor.se_a_ef)
- DescrptSeAEfPara() (in module deepmd.env.op_module)
- DescrptSeAEfVert() (in module deepmd.env.op_module)
- DescrptSeAtten (class in deepmd.descriptor.se_atten)
- DescrptSeR (class in deepmd.descriptor.se_r)
- DescrptSeR() (in module deepmd.env.op_module)
- DescrptSeRGPUExecuteFunctor (C++ struct)
- DescrptSeRGPUExecuteFunctor::operator() (C++ function)
- DescrptSeT (class in deepmd.descriptor.se_t)
- DipoleChargeModifier (class in deepmd)
- DipoleFittingSeA (class in deepmd.fit.dipole)
- DipoleModel (class in deepmd.model.tensor)
- disp_file:
- disp_freq:
- disp_message() (deepmd.nvnmd.utils.config.NvnmdConfig method)
- disp_training:
- doc_train_input() (in module deepmd.entrypoints)
- DP (class in deepmd.calculator)
- DP_ConvertPbtxtToPb (C++ function)
- DP_DeepPot (C++ struct)
- DP_DeepPot::dp (C++ member)
- DP_DeepPot::DP_DeepPot (C++ function)
- DP_DeepPotCompute (C++ function)
- DP_DeepPotComputef (C++ function)
- DP_DeepPotComputeNList (C++ function)
- DP_DeepPotComputeNListf (C++ function)
- DP_DeepPotGetCutoff (C++ function)
- DP_DeepPotGetNumbTypes (C++ function)
- DP_DeepPotGetTypeMap (C++ function)
- DP_DeepPotModelDevi (C++ struct)
- DP_DeepPotModelDevi::dp (C++ member)
- DP_DeepPotModelDevi::DP_DeepPotModelDevi (C++ function)
- DP_DeepPotModelDeviComputeNList (C++ function)
- DP_DeepPotModelDeviComputeNListf (C++ function)
- DP_DeepPotModelDeviGetCutoff (C++ function)
- DP_DeepPotModelDeviGetNumbTypes (C++ function)
- DP_DeepTensor (C++ struct)
- DP_DeepTensor::DP_DeepTensor (C++ function)
- DP_DeepTensor::dt (C++ member)
- DP_DeepTensorCompute (C++ function)
- DP_DeepTensorComputef (C++ function)
- DP_DeepTensorComputeNList (C++ function)
- DP_DeepTensorComputeNListf (C++ function)
- DP_DeepTensorComputeTensor (C++ function)
- DP_DeepTensorComputeTensorf (C++ function)
- DP_DeepTensorComputeTensorNList (C++ function)
- DP_DeepTensorComputeTensorNListf (C++ function)
- DP_DeepTensorGetCutoff (C++ function)
- DP_DeepTensorGetNumbSelTypes (C++ function)
- DP_DeepTensorGetNumbTypes (C++ function)
- DP_DeepTensorGetOutputDim (C++ function)
- DP_DeepTensorGetSelTypes (C++ function)
- DP_NewDeepPot (C++ function)
- DP_NewDeepPotModelDevi (C++ function)
- DP_NewDeepTensor (C++ function)
- DP_NewNlist (C++ function)
- DP_Nlist (C++ struct)
- DP_Nlist::DP_Nlist (C++ function)
- DP_Nlist::nl (C++ member)
- DPAssert (C++ function), [1]
- DPErrcheck (C macro), [1]
- DPH5Path (class in deepmd.utils.path)
- DPOSPath (class in deepmd.utils.path)
- DPPath (class in deepmd.utils.path)
- DPTabulate (class in deepmd.utils.tabulate)
- DPTrainer (class in deepmd.train.trainer)
|