occ::qm::Oniom< HighLevel, LowLevel > Struct Template Reference

#include <oniom.h>

Public Member Functions
double	compute_scf_energy ()

Public Attributes
std::vector< HighLevel >	subsystems_high
std::vector< LowLevel >	subsystems_low
LowLevel	system

Member Function Documentation

compute_scf_energy()

template<typename HighLevel , typename LowLevel >

double occ::qm::Oniom< HighLevel, LowLevel >::compute_scf_energy ( )

inline

Member Data Documentation

subsystems_high

template<typename HighLevel , typename LowLevel >

std::vector<HighLevel> occ::qm::Oniom< HighLevel, LowLevel >::subsystems_high

subsystems_low

template<typename HighLevel , typename LowLevel >

std::vector<LowLevel> occ::qm::Oniom< HighLevel, LowLevel >::subsystems_low

system

template<typename HighLevel , typename LowLevel >

LowLevel occ::qm::Oniom< HighLevel, LowLevel >::system

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

• /home/runner/work/occ/occ/include/occ/qm/oniom.h