File TsOptimizationTask.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Readuct

class TsOptimizationTask : public Scine::Readuct::Task

Public Functions

TsOptimizationTask(std::vector<std::string> input, std::vector<std::string> output)

std::string name() const

virtual bool run(std::map<std::string, std::shared_ptr<Core::Calculator>> &systems, const YAML::Node &taskSettings) const

Public Members

bool useEigenvectorForFirstStep_ = false

bool useTangent_ = false

bool useDiscreteGuess_ = false

std::string filepath1_ = ""

std::string filepath2_ = ""

std::string tangentFileName_ = ""