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 DeepPotPT

  • Class DeepPotTF

  • Class DeepSpin

  • Class DeepSpinBackend

  • Class DeepSpinModelDevi

  • Class DeepSpinPT

  • Class DeepSpinTF

  • Class DeepTensor

  • Class DeepTensorBase

  • Class DeepTensorTF

  • Class DipoleChargeModifier

  • Class DipoleChargeModifierBase

  • Class DipoleChargeModifierTF

  • Enum DPBackend

File Hierarchy

• Directory source

  • Directory api_cc

    • Directory include

      • File AtomMap.h

      • File common.h

      • File commonTF.h

      • File DataModifier.h

      • File DataModifierTF.h

      • File DeepBaseModel.h

      • File DeepPot.h

      • File DeepPotJAX.h

      • File DeepPotPT.h

      • File DeepPotTF.h

      • File DeepSpin.h

      • File DeepSpinPT.h

      • File DeepSpinTF.h

      • File DeepTensor.h

      • File DeepTensorTF.h

      • File tf_private.h

      • File tf_public.h

Full API

Namespaces

• Namespace deepmd
  • Classes
  • Enums
  • Functions
  • Typedefs

• Namespace tensorflow

Classes and Structs

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

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

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

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

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

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

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

• Class DeepPot
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • DeepPot
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute_mixed_type()
      • DeepPot::compute_mixed_type()
      • DeepPot::compute_mixed_type()
      • DeepPot::compute_mixed_type()
      • DeepPot::DeepPot()
      • DeepPot::~DeepPot()
      • DeepPot::DeepPot()
      • DeepPot::init()
      • DeepPot::dp

• Class DeepPotBackend
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation
    • DeepPotBackend
      • DeepPotBackend::computew()
      • DeepPotBackend::computew()
      • DeepPotBackend::computew()
      • DeepPotBackend::computew()
      • DeepPotBackend::computew_mixed_type()
      • DeepPotBackend::computew_mixed_type()
      • DeepPotBackend::DeepPotBackend()
      • DeepPotBackend::~DeepPotBackend()
      • DeepPotBackend::DeepPotBackend()
      • DeepPotBackend::init()

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

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

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

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

• Class DeepSpin
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • DeepSpin
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::compute()
      • DeepSpin::DeepSpin()
      • DeepSpin::~DeepSpin()
      • DeepSpin::DeepSpin()
      • DeepSpin::init()
      • DeepSpin::dp

• Class DeepSpinBackend
  • Inheritance Relationships
    • Base Type
    • Derived Types
  • Class Documentation
    • DeepSpinBackend
      • DeepSpinBackend::computew()
      • DeepSpinBackend::computew()
      • DeepSpinBackend::computew()
      • DeepSpinBackend::computew()
      • DeepSpinBackend::DeepSpinBackend()
      • DeepSpinBackend::~DeepSpinBackend()
      • DeepSpinBackend::DeepSpinBackend()
      • DeepSpinBackend::init()

• Class DeepSpinModelDevi
  • Inheritance Relationships
    • Base Type
  • Class Documentation
    • DeepSpinModelDevi
      • DeepSpinModelDevi::DeepSpinModelDevi()
      • DeepSpinModelDevi::~DeepSpinModelDevi()
      • DeepSpinModelDevi::DeepSpinModelDevi()
      • DeepSpinModelDevi::init()
      • DeepSpinModelDevi::compute()
      • DeepSpinModelDevi::compute()
      • DeepSpinModelDevi::compute()
      • DeepSpinModelDevi::compute()
      • DeepSpinModelDevi::dps

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

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

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

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

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

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

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

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

Enums

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

Functions

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

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

• 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::model_compatable
  • Function Documentation
    • model_compatable()

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

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

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

• 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()

Typedefs

• Typedef deepmd::ENERGYTYPE
  • Typedef Documentation
    • ENERGYTYPE

• Typedef deepmd::STRINGTYPE
  • Typedef Documentation
    • STRINGTYPE