C API

Class Hierarchy

• Namespace deepmd

  • Namespace deepmd::hpp

    • Struct deepmd_exception

    • Struct InputNlist

    • Class DeepPot

    • Class DeepPotModelDevi

    • Class DeepTensor

    • Class DipoleChargeModifier

• Struct DP_DeepPot

• Struct DP_DeepPotModelDevi

• Struct DP_DeepTensor

• Struct DP_DipoleChargeModifier

• Struct DP_Nlist

File Hierarchy

• Directory source

  • Directory api_c

    • Directory include

      • File c_api.h

      • File c_api_internal.h

      • File deepmd.hpp

Full API

Namespaces

• Namespace deepmd
  • Namespaces

• Namespace deepmd::hpp
  • Classes
  • Functions

Classes and Structs

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

• Struct InputNlist
  • Struct Documentation
    • InputNlist
      • InputNlist::InputNlist()
      • InputNlist::InputNlist()
      • InputNlist::~InputNlist()
      • InputNlist::nl
      • InputNlist::inum
      • InputNlist::ilist
      • InputNlist::numneigh
      • InputNlist::firstneigh

• Struct DP_DeepPot
  • Struct Documentation
    • DP_DeepPot
      • DP_DeepPot::DP_DeepPot()
      • DP_DeepPot::DP_DeepPot()
      • DP_DeepPot::dp
      • DP_DeepPot::exception
      • DP_DeepPot::dfparam
      • DP_DeepPot::daparam
      • DP_DeepPot::aparam_nall

• Struct DP_DeepPotModelDevi
  • Struct Documentation
    • DP_DeepPotModelDevi
      • DP_DeepPotModelDevi::DP_DeepPotModelDevi()
      • DP_DeepPotModelDevi::DP_DeepPotModelDevi()
      • DP_DeepPotModelDevi::dp
      • DP_DeepPotModelDevi::exception
      • DP_DeepPotModelDevi::dfparam
      • DP_DeepPotModelDevi::daparam
      • DP_DeepPotModelDevi::aparam_nall

• Struct DP_DeepTensor
  • Struct Documentation
    • DP_DeepTensor
      • DP_DeepTensor::DP_DeepTensor()
      • DP_DeepTensor::DP_DeepTensor()
      • DP_DeepTensor::dt
      • DP_DeepTensor::exception

• Struct DP_DipoleChargeModifier
  • Struct Documentation
    • DP_DipoleChargeModifier
      • DP_DipoleChargeModifier::DP_DipoleChargeModifier()
      • DP_DipoleChargeModifier::DP_DipoleChargeModifier()
      • DP_DipoleChargeModifier::dcm
      • DP_DipoleChargeModifier::exception

• Struct DP_Nlist
  • Struct Documentation
    • DP_Nlist
      • DP_Nlist::DP_Nlist()
      • DP_Nlist::DP_Nlist()
      • DP_Nlist::nl
      • DP_Nlist::exception

• Class DeepPot
  • Class Documentation
    • DeepPot
      • DeepPot::DeepPot()
      • DeepPot::~DeepPot()
      • DeepPot::DeepPot()
      • DeepPot::init()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute()
      • DeepPot::compute_mixed_type()
      • DeepPot::compute_mixed_type()
      • DeepPot::cutoff()
      • DeepPot::numb_types()
      • DeepPot::numb_types_spin()
      • DeepPot::get_type_map()
      • DeepPot::print_summary()
      • DeepPot::dim_fparam()
      • DeepPot::dim_aparam()

• Class DeepPotModelDevi
  • Class Documentation
    • DeepPotModelDevi
      • DeepPotModelDevi::DeepPotModelDevi()
      • DeepPotModelDevi::~DeepPotModelDevi()
      • DeepPotModelDevi::DeepPotModelDevi()
      • DeepPotModelDevi::init()
      • DeepPotModelDevi::compute()
      • DeepPotModelDevi::compute()
      • DeepPotModelDevi::compute()
      • DeepPotModelDevi::compute()
      • DeepPotModelDevi::cutoff()
      • DeepPotModelDevi::numb_types()
      • DeepPotModelDevi::numb_types_spin()
      • DeepPotModelDevi::dim_fparam()
      • DeepPotModelDevi::dim_aparam()
      • DeepPotModelDevi::compute_avg()
      • DeepPotModelDevi::compute_std()
      • DeepPotModelDevi::compute_relative_std()
      • DeepPotModelDevi::compute_std_f()
      • DeepPotModelDevi::compute_relative_std_f()

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

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

Functions

• Template Function _DP_DeepPotCompute
  • Function Documentation
    • _DP_DeepPotCompute()

• Specialized Template Function _DP_DeepPotCompute< double >
  • Function Documentation
    • _DP_DeepPotCompute()

• Specialized Template Function _DP_DeepPotCompute< float >
  • Function Documentation
    • _DP_DeepPotCompute()

• Template Function _DP_DeepPotComputeMixedType
  • Function Documentation
    • _DP_DeepPotComputeMixedType()

• Specialized Template Function _DP_DeepPotComputeMixedType< double >
  • Function Documentation
    • _DP_DeepPotComputeMixedType()

• Specialized Template Function _DP_DeepPotComputeMixedType< float >
  • Function Documentation
    • _DP_DeepPotComputeMixedType()

• Template Function _DP_DeepPotComputeNList
  • Function Documentation
    • _DP_DeepPotComputeNList()

• Specialized Template Function _DP_DeepPotComputeNList< double >
  • Function Documentation
    • _DP_DeepPotComputeNList()

• Specialized Template Function _DP_DeepPotComputeNList< float >
  • Function Documentation
    • _DP_DeepPotComputeNList()

• Template Function _DP_DeepPotModelDeviCompute
  • Function Documentation
    • _DP_DeepPotModelDeviCompute()

• Specialized Template Function _DP_DeepPotModelDeviCompute< double >
  • Function Documentation
    • _DP_DeepPotModelDeviCompute()

• Specialized Template Function _DP_DeepPotModelDeviCompute< float >
  • Function Documentation
    • _DP_DeepPotModelDeviCompute()

• Template Function _DP_DeepPotModelDeviComputeNList
  • Function Documentation
    • _DP_DeepPotModelDeviComputeNList()

• Specialized Template Function _DP_DeepPotModelDeviComputeNList< double >
  • Function Documentation
    • _DP_DeepPotModelDeviComputeNList()

• Specialized Template Function _DP_DeepPotModelDeviComputeNList< float >
  • Function Documentation
    • _DP_DeepPotModelDeviComputeNList()

• Template Function _DP_DeepTensorCompute
  • Function Documentation
    • _DP_DeepTensorCompute()

• Specialized Template Function _DP_DeepTensorCompute< double >
  • Function Documentation
    • _DP_DeepTensorCompute()

• Specialized Template Function _DP_DeepTensorCompute< float >
  • Function Documentation
    • _DP_DeepTensorCompute()

• Template Function _DP_DeepTensorComputeNList
  • Function Documentation
    • _DP_DeepTensorComputeNList()

• Specialized Template Function _DP_DeepTensorComputeNList< double >
  • Function Documentation
    • _DP_DeepTensorComputeNList()

• Specialized Template Function _DP_DeepTensorComputeNList< float >
  • Function Documentation
    • _DP_DeepTensorComputeNList()

• Template Function _DP_DeepTensorComputeTensor
  • Function Documentation
    • _DP_DeepTensorComputeTensor()

• Specialized Template Function _DP_DeepTensorComputeTensor< double >
  • Function Documentation
    • _DP_DeepTensorComputeTensor()

• Specialized Template Function _DP_DeepTensorComputeTensor< float >
  • Function Documentation
    • _DP_DeepTensorComputeTensor()

• Template Function _DP_DeepTensorComputeTensorNList
  • Function Documentation
    • _DP_DeepTensorComputeTensorNList()

• Specialized Template Function _DP_DeepTensorComputeTensorNList< double >
  • Function Documentation
    • _DP_DeepTensorComputeTensorNList()

• Specialized Template Function _DP_DeepTensorComputeTensorNList< float >
  • Function Documentation
    • _DP_DeepTensorComputeTensorNList()

• Template Function _DP_DipoleChargeModifierComputeNList
  • Function Documentation
    • _DP_DipoleChargeModifierComputeNList()

• Specialized Template Function _DP_DipoleChargeModifierComputeNList< double >
  • Function Documentation
    • _DP_DipoleChargeModifierComputeNList()

• Specialized Template Function _DP_DipoleChargeModifierComputeNList< float >
  • Function Documentation
    • _DP_DipoleChargeModifierComputeNList()

• Function _DP_Get_Energy_Pointer(std::vector<double>&, const int)
  • Function Documentation
    • _DP_Get_Energy_Pointer()

• Function _DP_Get_Energy_Pointer(double&, const int)
  • Function Documentation
    • _DP_Get_Energy_Pointer()

• Function deepmd::hpp::convert_nlist
  • Function Documentation
    • convert_nlist()

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

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

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

• Template Function deepmd::hpp::select_map
  • Function Documentation
    • select_map()

• Function DP_ConvertPbtxtToPb
  • Function Documentation
    • DP_ConvertPbtxtToPb()

• Function DP_DeepPotCheckOK
  • Function Documentation
    • DP_DeepPotCheckOK()

• Function DP_DeepPotCompute
  • Function Documentation
    • DP_DeepPotCompute()

• Function DP_DeepPotCompute2
  • Function Documentation
    • DP_DeepPotCompute2()

• Function DP_DeepPotComputef
  • Function Documentation
    • DP_DeepPotComputef()

• Function DP_DeepPotComputef2
  • Function Documentation
    • DP_DeepPotComputef2()

• Function DP_DeepPotComputeMixedType
  • Function Documentation
    • DP_DeepPotComputeMixedType()

• Function DP_DeepPotComputeMixedTypef
  • Function Documentation
    • DP_DeepPotComputeMixedTypef()

• Function DP_DeepPotComputeNList
  • Function Documentation
    • DP_DeepPotComputeNList()

• Function DP_DeepPotComputeNList2
  • Function Documentation
    • DP_DeepPotComputeNList2()

• Function DP_DeepPotComputeNListf
  • Function Documentation
    • DP_DeepPotComputeNListf()

• Function DP_DeepPotComputeNListf2
  • Function Documentation
    • DP_DeepPotComputeNListf2()

• Function DP_DeepPotGetCutoff
  • Function Documentation
    • DP_DeepPotGetCutoff()

• Function DP_DeepPotGetDimAParam
  • Function Documentation
    • DP_DeepPotGetDimAParam()

• Function DP_DeepPotGetDimFParam
  • Function Documentation
    • DP_DeepPotGetDimFParam()

• Function DP_DeepPotGetNumbTypes
  • Function Documentation
    • DP_DeepPotGetNumbTypes()

• Function DP_DeepPotGetNumbTypesSpin
  • Function Documentation
    • DP_DeepPotGetNumbTypesSpin()

• Function DP_DeepPotGetTypeMap
  • Function Documentation
    • DP_DeepPotGetTypeMap()

• Function DP_DeepPotIsAParamNAll
  • Function Documentation
    • DP_DeepPotIsAParamNAll()

• Function DP_DeepPotModelDeviCheckOK
  • Function Documentation
    • DP_DeepPotModelDeviCheckOK()

• Function DP_DeepPotModelDeviCompute
  • Function Documentation
    • DP_DeepPotModelDeviCompute()

• Function DP_DeepPotModelDeviCompute2
  • Function Documentation
    • DP_DeepPotModelDeviCompute2()

• Function DP_DeepPotModelDeviComputef
  • Function Documentation
    • DP_DeepPotModelDeviComputef()

• Function DP_DeepPotModelDeviComputef2
  • Function Documentation
    • DP_DeepPotModelDeviComputef2()

• Function DP_DeepPotModelDeviComputeNList
  • Function Documentation
    • DP_DeepPotModelDeviComputeNList()

• Function DP_DeepPotModelDeviComputeNList2
  • Function Documentation
    • DP_DeepPotModelDeviComputeNList2()

• Function DP_DeepPotModelDeviComputeNListf
  • Function Documentation
    • DP_DeepPotModelDeviComputeNListf()

• Function DP_DeepPotModelDeviComputeNListf2
  • Function Documentation
    • DP_DeepPotModelDeviComputeNListf2()

• Function DP_DeepPotModelDeviGetCutoff
  • Function Documentation
    • DP_DeepPotModelDeviGetCutoff()

• Function DP_DeepPotModelDeviGetDimAParam
  • Function Documentation
    • DP_DeepPotModelDeviGetDimAParam()

• Function DP_DeepPotModelDeviGetDimFParam
  • Function Documentation
    • DP_DeepPotModelDeviGetDimFParam()

• Function DP_DeepPotModelDeviGetNumbTypes
  • Function Documentation
    • DP_DeepPotModelDeviGetNumbTypes()

• Function DP_DeepPotModelDeviGetNumbTypesSpin
  • Function Documentation
    • DP_DeepPotModelDeviGetNumbTypesSpin()

• Function DP_DeepPotModelDeviIsAParamNAll
  • Function Documentation
    • DP_DeepPotModelDeviIsAParamNAll()

• Function DP_DeepTensorCheckOK
  • Function Documentation
    • DP_DeepTensorCheckOK()

• Function DP_DeepTensorCompute
  • Function Documentation
    • DP_DeepTensorCompute()

• Function DP_DeepTensorComputef
  • Function Documentation
    • DP_DeepTensorComputef()

• Function DP_DeepTensorComputeNList
  • Function Documentation
    • DP_DeepTensorComputeNList()

• Function DP_DeepTensorComputeNListf
  • Function Documentation
    • DP_DeepTensorComputeNListf()

• Function DP_DeepTensorComputeTensor
  • Function Documentation
    • DP_DeepTensorComputeTensor()

• Function DP_DeepTensorComputeTensorf
  • Function Documentation
    • DP_DeepTensorComputeTensorf()

• Function DP_DeepTensorComputeTensorNList
  • Function Documentation
    • DP_DeepTensorComputeTensorNList()

• Function DP_DeepTensorComputeTensorNListf
  • Function Documentation
    • DP_DeepTensorComputeTensorNListf()

• Function DP_DeepTensorGetCutoff
  • Function Documentation
    • DP_DeepTensorGetCutoff()

• Function DP_DeepTensorGetNumbSelTypes
  • Function Documentation
    • DP_DeepTensorGetNumbSelTypes()

• Function DP_DeepTensorGetNumbTypes
  • Function Documentation
    • DP_DeepTensorGetNumbTypes()

• Function DP_DeepTensorGetOutputDim
  • Function Documentation
    • DP_DeepTensorGetOutputDim()

• Function DP_DeepTensorGetSelTypes
  • Function Documentation
    • DP_DeepTensorGetSelTypes()

• Function DP_DeepTensorGetTypeMap
  • Function Documentation
    • DP_DeepTensorGetTypeMap()

• Function DP_DeleteChar
  • Function Documentation
    • DP_DeleteChar()

• Function DP_DeleteDeepPot
  • Function Documentation
    • DP_DeleteDeepPot()

• Function DP_DeleteDeepPotModelDevi
  • Function Documentation
    • DP_DeleteDeepPotModelDevi()

• Function DP_DeleteDeepTensor
  • Function Documentation
    • DP_DeleteDeepTensor()

• Function DP_DeleteDipoleChargeModifier
  • Function Documentation
    • DP_DeleteDipoleChargeModifier()

• Function DP_DeleteNlist
  • Function Documentation
    • DP_DeleteNlist()

• Function DP_DipoleChargeModifierCheckOK
  • Function Documentation
    • DP_DipoleChargeModifierCheckOK()

• Function DP_DipoleChargeModifierComputeNList
  • Function Documentation
    • DP_DipoleChargeModifierComputeNList()

• Function DP_DipoleChargeModifierComputeNListf
  • Function Documentation
    • DP_DipoleChargeModifierComputeNListf()

• Function DP_DipoleChargeModifierGetCutoff
  • Function Documentation
    • DP_DipoleChargeModifierGetCutoff()

• Function DP_DipoleChargeModifierGetNumbSelTypes
  • Function Documentation
    • DP_DipoleChargeModifierGetNumbSelTypes()

• Function DP_DipoleChargeModifierGetNumbTypes
  • Function Documentation
    • DP_DipoleChargeModifierGetNumbTypes()

• Function DP_DipoleChargeModifierGetSelTypes
  • Function Documentation
    • DP_DipoleChargeModifierGetSelTypes()

• Function DP_NewDeepPot
  • Function Documentation
    • DP_NewDeepPot()

• Function DP_NewDeepPotModelDevi
  • Function Documentation
    • DP_NewDeepPotModelDevi()

• Function DP_NewDeepPotModelDeviWithParam
  • Function Documentation
    • DP_NewDeepPotModelDeviWithParam()

• Function DP_NewDeepPotWithParam
  • Function Documentation
    • DP_NewDeepPotWithParam()

• Function DP_NewDeepPotWithParam2
  • Function Documentation
    • DP_NewDeepPotWithParam2()

• Function DP_NewDeepTensor
  • Function Documentation
    • DP_NewDeepTensor()

• Function DP_NewDeepTensorWithParam
  • Function Documentation
    • DP_NewDeepTensorWithParam()

• Function DP_NewDipoleChargeModifier
  • Function Documentation
    • DP_NewDipoleChargeModifier()

• Function DP_NewDipoleChargeModifierWithParam
  • Function Documentation
    • DP_NewDipoleChargeModifierWithParam()

• Function DP_NewNlist
  • Function Documentation
    • DP_NewNlist()

• Function DP_NlistCheckOK
  • Function Documentation
    • DP_NlistCheckOK()

• Function DP_PrintSummary
  • Function Documentation
    • DP_PrintSummary()

• Function DP_ReadFileToChar
  • Function Documentation
    • DP_ReadFileToChar()

• Function DP_ReadFileToChar2
  • Function Documentation
    • DP_ReadFileToChar2()

• Function DP_SelectByType
  • Function Documentation
    • DP_SelectByType()

• Function DP_SelectMapInt
  • Function Documentation
    • DP_SelectMapInt()

Defines

• Define DP_CHECK_OK
  • Define Documentation

• Define DP_NEW_OK
  • Define Documentation

• Define DP_REQUIRES_OK
  • Define Documentation

Typedefs

• Typedef DP_DeepPot
  • Typedef Documentation
    • DP_DeepPot

• Typedef DP_DeepPotModelDevi
  • Typedef Documentation
    • DP_DeepPotModelDevi

• Typedef DP_DeepTensor
  • Typedef Documentation
    • DP_DeepTensor

• Typedef DP_DipoleChargeModifier
  • Typedef Documentation
    • DP_DipoleChargeModifier

• Typedef DP_Nlist
  • Typedef Documentation
    • DP_Nlist