C++ API

Class Hierarchy

• Namespace deepmd

  • Struct deepmd_exception

  • Struct NeighborListData

  • Struct tf_exception

  • Class AtomMap

  • Class DeepBaseModel

  • Class DeepBaseModelBackend

  • Class DeepBaseModelDevi

  • Class DeepPot

  • Class DeepPotBackend

  • Class DeepPotJAX

  • Class DeepPotModelDevi

  • Class DeepPotPD

  • Class DeepPotPT

  • Class DeepPotTF

  • Class DeepSpin

  • Class DeepSpinBackend

  • Class DeepSpinModelDevi

  • Class DeepSpinPT

  • Class DeepSpinTF

  • Class DeepTensor

  • Class DeepTensorBase

  • Class DeepTensorPT

  • Class DeepTensorTF

  • Class DipoleChargeModifier

  • Class DipoleChargeModifierBase

  • Class DipoleChargeModifierTF

  • Class SessionCleanupGuard

  • Enum DPBackend

File Hierarchy

• Directory source

  • Directory api_cc

    • Directory include

      • File AtomMap.h

      • File BackendPlugin.h

      • File common.h

      • File commonPT.h

      • File commonTF.h

      • File DataModifier.h

      • File DataModifierTF.h

      • File DeepBaseModel.h

      • File DeepPot.h

      • File DeepPotJAX.h

      • File DeepPotPD.h

      • File DeepPotPT.h

      • File DeepPotPTExpt.h

      • File DeepPotTF.h

      • File DeepSpin.h

      • File DeepSpinPT.h

      • File DeepSpinPTExpt.h

      • File DeepSpinTF.h

      • File DeepTensor.h

      • File DeepTensorPT.h

      • File DeepTensorTF.h

      • File NativeSpinPTExpt.h

      • File tf_private.h

      • File tf_public.h

Full API

Namespaces

• Namespace deepmd
  • Classes
  • Enums
  • Functions
  • Typedefs
  • Variables

• Namespace tensorflow

Classes and Structs

• Struct deepmd_exception
  • Inheritance Relationships
    • Derived Type
  • Struct Documentation
    • deepmd::deepmd_exception

• Struct NeighborListData
  • Struct Documentation
    • deepmd::NeighborListData
      • copy_from_nlist()
      • shuffle()
      • shuffle()
      • shuffle_exclude_empty()
      • make_inlist()
      • padding()
      • ilist
      • jlist
      • numneigh
      • firstneigh

• Struct tf_exception
  • Inheritance Relationships
    • Base Type
  • Struct Documentation
    • deepmd::tf_exception
      • tf_exception()
      • tf_exception()

• Class AtomMap
  • Class Documentation
    • deepmd::AtomMap
      • AtomMap()
      • AtomMap()
      • forward()
      • backward()
      • get_type()
      • get_fwd_map()
      • get_bkw_map()

• Class DeepBaseModel
  • Inheritance Relationships
    • Derived Types
  • Class Documentation
    • deepmd::DeepBaseModel
      • DeepBaseModel()
      • ~DeepBaseModel()
      • DeepBaseModel()
      • print_summary()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • is_aparam_nall()
      • has_default_fparam()
      • inited
      • dpbase

• Class DeepBaseModelBackend
  • Inheritance Relationships
    • Derived Types
  • Class Documentation
    • deepmd::DeepBaseModelBackend
      • DeepBaseModelBackend()
      • ~DeepBaseModelBackend()
      • DeepBaseModelBackend()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • is_aparam_nall()
      • has_default_fparam()

• Class DeepBaseModelDevi
  • Inheritance Relationships
    • Derived Types
  • Class Documentation
    • deepmd::DeepBaseModelDevi
      • DeepBaseModelDevi()
      • ~DeepBaseModelDevi()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • compute_avg()
      • compute_avg()
      • compute_std()
      • compute_relative_std()
      • compute_std_e()
      • compute_std_f()
      • compute_relative_std_f()
      • is_aparam_nall()
      • has_default_fparam()
      • numb_models
      • dpbases
      • inited

• Class DeepPot
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepPot
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute_mixed_type()
      • compute_mixed_type()
      • compute_mixed_type()
      • compute_mixed_type()
      • DeepPot()
      • ~DeepPot()
      • DeepPot()
      • init()
      • compute_edges_gpu()
      • compute_edges_gpu()
      • compute_edges_gpu()
      • supports_device_edge_inference()
      • uses_fp32_edge_vectors()
      • uses_canonical_graph_inference()
      • compute_canonical_graph_gpu()
      • dim_chg_spin()
      • set_charge_spin()
      • dp

• Class DeepPotBackend
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation
    • deepmd::DeepPotBackend
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()
      • DeepPotBackend()
      • ~DeepPotBackend()
      • DeepPotBackend()
      • init()
      • dim_chg_spin()
      • set_charge_spin()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()
      • compute_edges_gpu()
      • compute_edges_gpu()
      • compute_edges_gpu()
      • compute_canonical_graph_gpu()
      • supports_device_edge_inference()
      • uses_fp32_edge_vectors()
      • uses_canonical_graph_inference()
      • require_addressable_charge_spin()

• Class DeepPotJAX
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepPotJAX
      • DeepPotJAX()
      • ~DeepPotJAX()
      • DeepPotJAX()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • is_aparam_nall()
      • has_default_fparam()
      • dim_chg_spin()
      • set_charge_spin()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()

• Class DeepPotModelDevi
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepPotModelDevi
      • DeepPotModelDevi()
      • ~DeepPotModelDevi()
      • DeepPotModelDevi()
      • init()
      • dim_chg_spin()
      • set_charge_spin()
      • compute()
      • compute()
      • compute()
      • compute()
      • dps

• Class DeepPotPD
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepPotPD
      • DeepPotPD()
      • ~DeepPotPD()
      • DeepPotPD()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • get_buffer()
      • get_buffer()
      • is_aparam_nall()
      • has_default_fparam()
      • print_shape()
      • numel()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()

• Class DeepPotPT
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepPotPT
      • DeepPotPT()
      • ~DeepPotPT()
      • DeepPotPT()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • dim_chg_spin()
      • set_charge_spin()
      • get_type_map()
      • is_aparam_nall()
      • has_default_fparam()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()

• Class DeepPotTF
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepPotTF
      • DeepPotTF()
      • ~DeepPotTF()
      • DeepPotTF()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • is_aparam_nall()
      • has_default_fparam()
      • computew()
      • computew()
      • computew()
      • computew()
      • computew_mixed_type()
      • computew_mixed_type()

• Class DeepSpin
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepSpin
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • DeepSpin()
      • ~DeepSpin()
      • DeepSpin()
      • init()
      • dim_chg_spin()
      • set_charge_spin()
      • get_use_spin()
      • uses_canonical_graph_inference()
      • uses_native_spin_scheme()
      • compute_canonical_graph_gpu()
      • dp

• Class DeepSpinBackend
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation
    • deepmd::DeepSpinBackend
      • computew()
      • computew()
      • computew()
      • computew()
      • DeepSpinBackend()
      • ~DeepSpinBackend()
      • DeepSpinBackend()
      • init()
      • dim_chg_spin()
      • set_charge_spin()
      • computew()
      • computew()
      • computew()
      • computew()
      • get_use_spin()
      • compute_canonical_graph_gpu()
      • uses_canonical_graph_inference()
      • uses_native_spin_scheme()

• Class DeepSpinModelDevi
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepSpinModelDevi
      • DeepSpinModelDevi()
      • ~DeepSpinModelDevi()
      • DeepSpinModelDevi()
      • init()
      • dim_chg_spin()
      • set_charge_spin()
      • compute()
      • compute()
      • compute()
      • compute()
      • get_use_spin()
      • dps

• Class DeepSpinPT
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepSpinPT
      • DeepSpinPT()
      • ~DeepSpinPT()
      • DeepSpinPT()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • is_aparam_nall()
      • get_use_spin()
      • has_default_fparam()
      • computew()
      • computew()
      • computew()
      • computew()

• Class DeepSpinTF
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepSpinTF
      • DeepSpinTF()
      • ~DeepSpinTF()
      • DeepSpinTF()
      • init()
      • cutoff()
      • numb_types()
      • numb_types_spin()
      • dim_fparam()
      • dim_aparam()
      • get_type_map()
      • is_aparam_nall()
      • has_default_fparam()
      • computew()
      • computew()
      • computew()
      • computew()
      • extend()
      • extend_nlist()
      • cum_sum()

• Class DeepTensor
  • Class Documentation
    • deepmd::DeepTensor
      • DeepTensor()
      • ~DeepTensor()
      • DeepTensor()
      • init()
      • print_summary()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • compute()
      • cutoff()
      • numb_types()
      • output_dim()
      • sel_types()
      • get_type_map()

• Class DeepTensorBase
  • Inheritance Relationships
    • Derived Types
  • Class Documentation
    • deepmd::DeepTensorBase
      • computew()
      • computew()
      • computew()
      • computew()
      • DeepTensorBase()
      • ~DeepTensorBase()
      • DeepTensorBase()
      • init()
      • cutoff()
      • numb_types()
      • output_dim()
      • sel_types()
      • get_type_map()

• Class DeepTensorPT
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepTensorPT
      • computew()
      • computew()
      • computew()
      • computew()
      • DeepTensorPT()
      • ~DeepTensorPT()
      • DeepTensorPT()
      • init()
      • cutoff()
      • numb_types()
      • output_dim()
      • sel_types()
      • get_type_map()

• Class DeepTensorTF
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DeepTensorTF
      • computew()
      • computew()
      • computew()
      • computew()
      • DeepTensorTF()
      • ~DeepTensorTF()
      • DeepTensorTF()
      • init()
      • cutoff()
      • numb_types()
      • output_dim()
      • sel_types()
      • get_type_map()

• Class DipoleChargeModifier
  • Class Documentation
    • deepmd::DipoleChargeModifier
      • DipoleChargeModifier()
      • DipoleChargeModifier()
      • ~DipoleChargeModifier()
      • init()
      • print_summary()
      • compute()
      • cutoff()
      • numb_types()
      • sel_types()

• Class DipoleChargeModifierBase
  • Inheritance Relationships
    • Derived Type
  • Class Documentation
    • deepmd::DipoleChargeModifierBase
      • computew()
      • computew()
      • DipoleChargeModifierBase()
      • DipoleChargeModifierBase()
      • ~DipoleChargeModifierBase()
      • init()
      • cutoff()
      • numb_types()
      • sel_types()

• Class DipoleChargeModifierTF
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • deepmd::DipoleChargeModifierTF
      • DipoleChargeModifierTF()
      • DipoleChargeModifierTF()
      • ~DipoleChargeModifierTF()
      • init()
      • cutoff()
      • numb_types()
      • sel_types()
      • computew()
      • computew()

• Class SessionCleanupGuard
  • Class Documentation
    • deepmd::SessionCleanupGuard
      • SessionCleanupGuard()
      • ~SessionCleanupGuard()
      • SessionCleanupGuard()
      • operator=()
      • release()

Enums

• Enum DPBackend
  • Enum Documentation
    • DPBackend
      • TensorFlow
      • PyTorch
      • PyTorchExportable
      • Paddle
      • JAX
      • Unknown

Functions

• Function deepmd::applyPairExcludeNlistVec
  • Function Documentation
    • applyPairExcludeNlistVec()

• Function deepmd::backend_name
  • Function Documentation
    • backend_name()

• Function deepmd::buildPairExcludeTable
  • Function Documentation
    • buildPairExcludeTable()

• Function deepmd::check_status
  • Function Documentation
    • check_status()

• Function deepmd::close_and_delete_session
  • Function Documentation
    • close_and_delete_session()

• Function deepmd::convert_pbtxt_to_pb
  • Function Documentation
    • convert_pbtxt_to_pb()

• Function deepmd::convert_pbtxt_to_pb_from_plugin
  • Function Documentation
    • convert_pbtxt_to_pb_from_plugin()

• Function deepmd::create_deeppot_backend_from_plugin
  • Function Documentation
    • create_deeppot_backend_from_plugin()

• Function deepmd::create_deepspin_backend_from_plugin
  • Function Documentation
    • create_deepspin_backend_from_plugin()

• Function deepmd::create_deeptensor_backend_from_plugin
  • Function Documentation
    • create_deeptensor_backend_from_plugin()

• Function deepmd::create_dipole_charge_modifier_backend_from_plugin
  • Function Documentation
    • create_dipole_charge_modifier_backend_from_plugin()

• Template Function deepmd::fold_back
  • Function Documentation
    • fold_back()

• Function deepmd::get_backend
  • Function Documentation
    • get_backend()

• Function deepmd::get_env_nthreads
  • Function Documentation
    • get_env_nthreads()

• Function deepmd::load_op_library()
  • Function Documentation
    • load_op_library()

• Function deepmd::load_op_library(DPBackend)
  • Function Documentation
    • load_op_library()

• Function deepmd::model_compatable
  • Function Documentation
    • model_compatable()

• Function deepmd::name_prefix
  • Function Documentation
    • name_prefix()

• Function deepmd::pack_comm_sendlist_pointers
  • Function Documentation
    • pack_comm_sendlist_pointers()

• Function deepmd::print_summary
  • Function Documentation
    • print_summary()

• Function deepmd::read_file_to_string
  • Function Documentation
    • read_file_to_string()

• Function deepmd::remap_comm_sendlist
  • Function Documentation
    • remap_comm_sendlist()

• Template Function deepmd::select_by_type
  • Function Documentation
    • select_by_type()

• Template Function deepmd::select_map(std::vector<VT>&, const std::vector<VT>&, const std::vector<int>&, const int&, const int&, const int&, const int&)
  • Function Documentation
    • select_map()

• Template Function deepmd::select_map(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&, const int&, const int&, const int&)
  • Function Documentation
    • select_map()

• Template Function deepmd::select_map_inv(std::vector<VT>&, const std::vector<VT>&, const std::vector<int>&, const int&)
  • Function Documentation
    • select_map_inv()

• Template Function deepmd::select_map_inv(typename std::vector<VT>::iterator, const typename std::vector<VT>::const_iterator, const std::vector<int>&, const int&)
  • Function Documentation
    • select_map_inv()

• Template Function deepmd::select_real_atoms
  • Function Documentation
    • select_real_atoms()

• Template Function deepmd::select_real_atoms_coord
  • Function Documentation
    • select_real_atoms_coord()

• Function deepmd::session_get_dtype
  • Function Documentation
    • session_get_dtype()

• Template Function deepmd::session_get_scalar
  • Function Documentation
    • session_get_scalar()

• Template Function deepmd::session_get_vector
  • Function Documentation
    • session_get_vector()

• Template Function deepmd::session_input_tensors(std::vector<std::pair<std::string, tensorflow::Tensor>>&, const std::vector<VALUETYPE>&, const int&, const std::vector<int>&, const std::vector<VALUETYPE>&, const double&, const std::vector<VALUETYPE>&, const std::vector<VALUETYPE>&, const deepmd::AtomMap&, const std::string, const bool)
  • Function Documentation
    • session_input_tensors()

• Template Function deepmd::session_input_tensors(std::vector<std::pair<std::string, tensorflow::Tensor>>&, const std::vector<VALUETYPE>&, const int&, const std::vector<int>&, const std::vector<VALUETYPE>&, InputNlist&, const std::vector<VALUETYPE>&, const std::vector<VALUETYPE>&, const deepmd::AtomMap&, const int, const int, const std::string, const bool)
  • Function Documentation
    • session_input_tensors()

• Template Function deepmd::session_input_tensors_mixed_type
  • Function Documentation
    • session_input_tensors_mixed_type()

Variables

• Variable deepmd::DEEPMD_BACKEND_PLUGIN_FREE_ERROR_SYMBOL
  • Variable Documentation
    • DEEPMD_BACKEND_PLUGIN_FREE_ERROR_SYMBOL

• Variable deepmd::DEEPMD_CONVERT_PBTXT_TO_PB_PLUGIN_SYMBOL
  • Variable Documentation
    • DEEPMD_CONVERT_PBTXT_TO_PB_PLUGIN_SYMBOL

• Variable deepmd::DEEPMD_DEEPPOT_PLUGIN_CREATE_SYMBOL
  • Variable Documentation
    • DEEPMD_DEEPPOT_PLUGIN_CREATE_SYMBOL

• Variable deepmd::DEEPMD_DEEPPOT_PLUGIN_DELETE_SYMBOL
  • Variable Documentation
    • DEEPMD_DEEPPOT_PLUGIN_DELETE_SYMBOL

• Variable deepmd::DEEPMD_DEEPSPIN_PLUGIN_CREATE_SYMBOL
  • Variable Documentation
    • DEEPMD_DEEPSPIN_PLUGIN_CREATE_SYMBOL

• Variable deepmd::DEEPMD_DEEPSPIN_PLUGIN_DELETE_SYMBOL
  • Variable Documentation
    • DEEPMD_DEEPSPIN_PLUGIN_DELETE_SYMBOL

• Variable deepmd::DEEPMD_DEEPTENSOR_PLUGIN_CREATE_SYMBOL
  • Variable Documentation
    • DEEPMD_DEEPTENSOR_PLUGIN_CREATE_SYMBOL

• Variable deepmd::DEEPMD_DEEPTENSOR_PLUGIN_DELETE_SYMBOL
  • Variable Documentation
    • DEEPMD_DEEPTENSOR_PLUGIN_DELETE_SYMBOL

• Variable deepmd::DEEPMD_DIPOLE_CHARGE_MODIFIER_PLUGIN_CREATE_SYMBOL
  • Variable Documentation
    • DEEPMD_DIPOLE_CHARGE_MODIFIER_PLUGIN_CREATE_SYMBOL

• Variable deepmd::DEEPMD_DIPOLE_CHARGE_MODIFIER_PLUGIN_DELETE_SYMBOL
  • Variable Documentation
    • DEEPMD_DIPOLE_CHARGE_MODIFIER_PLUGIN_DELETE_SYMBOL

Typedefs

• Typedef deepmd::deepmd_convert_pbtxt_to_pb_fn
  • Typedef Documentation
    • deepmd_convert_pbtxt_to_pb_fn

• Typedef deepmd::deepmd_create_deeppot_backend_fn
  • Typedef Documentation
    • deepmd_create_deeppot_backend_fn

• Typedef deepmd::deepmd_create_deepspin_backend_fn
  • Typedef Documentation
    • deepmd_create_deepspin_backend_fn

• Typedef deepmd::deepmd_create_deeptensor_backend_fn
  • Typedef Documentation
    • deepmd_create_deeptensor_backend_fn

• Typedef deepmd::deepmd_create_dipole_charge_modifier_backend_fn
  • Typedef Documentation
    • deepmd_create_dipole_charge_modifier_backend_fn

• Typedef deepmd::deepmd_delete_deeppot_backend_fn
  • Typedef Documentation
    • deepmd_delete_deeppot_backend_fn

• Typedef deepmd::deepmd_delete_deepspin_backend_fn
  • Typedef Documentation
    • deepmd_delete_deepspin_backend_fn

• Typedef deepmd::deepmd_delete_deeptensor_backend_fn
  • Typedef Documentation
    • deepmd_delete_deeptensor_backend_fn

• Typedef deepmd::deepmd_delete_dipole_charge_modifier_backend_fn
  • Typedef Documentation
    • deepmd_delete_dipole_charge_modifier_backend_fn

• Typedef deepmd::deepmd_free_backend_error_fn
  • Typedef Documentation
    • deepmd_free_backend_error_fn

• Typedef deepmd::ENERGYTYPE
  • Typedef Documentation
    • ENERGYTYPE

• Typedef deepmd::STRINGTYPE
  • Typedef Documentation
    • STRINGTYPE