mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
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AdaptiveTakeStep(std::shared_ptr< TakeStep > ts, const size_t interval=100, const double factor=0.9, const double min_acceptance_ratio=0.2, const double max_acceptance_ratio=0.5) | mcpele::AdaptiveTakeStep | |
decrease_acceptance(const double) | mcpele::TakeStep | [inline, virtual] |
displace(pele::Array< double > &coords, MC *mc) | mcpele::AdaptiveTakeStep | [inline, virtual] |
get_max_acceptance_ratio() const | mcpele::AdaptiveTakeStep | [inline] |
get_min_acceptance_ratio() const | mcpele::AdaptiveTakeStep | [inline] |
increase_acceptance(const double) | mcpele::TakeStep | [inline, virtual] |
m_accepted_steps | mcpele::AdaptiveTakeStep | [protected] |
m_factor | mcpele::AdaptiveTakeStep | [protected] |
m_interval | mcpele::AdaptiveTakeStep | [protected] |
m_max_acceptance_ratio | mcpele::AdaptiveTakeStep | [protected] |
m_min_acceptance_ratio | mcpele::AdaptiveTakeStep | [protected] |
m_total_steps | mcpele::AdaptiveTakeStep | [protected] |
m_ts | mcpele::AdaptiveTakeStep | [protected] |
report(pele::Array< double > &old_coords, const double old_energy, pele::Array< double > &new_coords, const double new_energy, const bool success, MC *mc) | mcpele::AdaptiveTakeStep | [virtual] |
~AdaptiveTakeStep() | mcpele::AdaptiveTakeStep | [inline, virtual] |
~TakeStep() | mcpele::TakeStep | [inline, virtual] |