File IRCTask.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 IRCTask : public Scine::Readuct::Task

#include <IRCTask.h>

A task to run an IRC optimization using a given normal mode.

Public Functions

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

std::string name() const

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