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RGPotEngine::Impl Struct Reference

Public Types

enum class  Backend { Nwchemc , Cpmdc , Metatomic , Xtb }

Public Attributes

Backend backend {Backend::Nwchemc}
std::unique_ptr< rgpot::NWChemPot > nwchem
std::unique_ptr< rgpot::CPMDPot > cpmd
std::unique_ptr< MetatomicEngineLoader > metatomic
std::unique_ptr< XTBEngineLoader > xtb
int groups {1}
int group {0}
int world {1}
bool module_down {false}

Detailed Description

Definition at line 246 of file RGPotEngine.cpp.

Member Enumeration Documentation

◆ Backend

enum class RGPotEngine::Impl::Backend
strong
Enumerator
Nwchemc 
Cpmdc 
Metatomic 
Xtb 

Definition at line 247 of file RGPotEngine.cpp.

247{ Nwchemc, Cpmdc, Metatomic, Xtb };

Member Data Documentation

◆ backend

Backend RGPotEngine::Impl::backend {Backend::Nwchemc}

Definition at line 248 of file RGPotEngine.cpp.

248{Backend::Nwchemc};

◆ cpmd

std::unique_ptr<rgpot::CPMDPot> RGPotEngine::Impl::cpmd

Definition at line 250 of file RGPotEngine.cpp.

◆ group

int RGPotEngine::Impl::group {0}

Definition at line 255 of file RGPotEngine.cpp.

255{0};

◆ groups

int RGPotEngine::Impl::groups {1}

Definition at line 254 of file RGPotEngine.cpp.

254{1};

◆ metatomic

std::unique_ptr<MetatomicEngineLoader> RGPotEngine::Impl::metatomic

Definition at line 251 of file RGPotEngine.cpp.

◆ module_down

bool RGPotEngine::Impl::module_down {false}

Definition at line 257 of file RGPotEngine.cpp.

257{false};

◆ nwchem

std::unique_ptr<rgpot::NWChemPot> RGPotEngine::Impl::nwchem

Definition at line 249 of file RGPotEngine.cpp.

◆ world

int RGPotEngine::Impl::world {1}

Definition at line 256 of file RGPotEngine.cpp.

256{1};

◆ xtb

std::unique_ptr<XTBEngineLoader> RGPotEngine::Impl::xtb

Definition at line 252 of file RGPotEngine.cpp.

The documentation for this struct was generated from the following file: