Parameters.h File Reference

#include "Utils/Geometry/ElementTypes.h"
#include "boost/functional/hash.hpp"
#include <unordered_map>
#include <vector>

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Classes
struct	Scine::Sparrow::nddo::Parameters
	Nddo method parameters. More...
struct	Scine::Sparrow::nddo::Parameters::Atomic
struct	Scine::Sparrow::nddo::Parameters::Atomic::Pack
	Pack of implicitly constexpr part of atomic parameters. More...
struct	Scine::Sparrow::nddo::Parameters::Atomic::Pack::Spd
struct	Scine::Sparrow::nddo::Parameters::Atomic::GaussianRepulsion
struct	Scine::Sparrow::nddo::Parameters::Diatomic
	Diatomic parameters. More...

Functions
Parameters	Scine::Sparrow::nddo::rm1 ()
	Default parameters for RM1.
Parameters	Scine::Sparrow::nddo::am1 ()
	Default parameters for AM1.
Parameters	Scine::Sparrow::nddo::pm3 ()
	Default parameters for PM3.
Parameters	Scine::Sparrow::nddo::pm6 ()
	Default parameters for PM6.
Parameters	Scine::Sparrow::nddo::mndo ()
	Default parameters for MNDO.

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.