File RepulsionCalculator.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.
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namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
RepulsionCalculator - #include <RepulsionCalculator.h>
Interface for the calculation of the repulsion energy of LCAO methods.
Public Functions
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virtual
~RepulsionCalculator()¶
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virtual void
initialize() = 0 Reinitialize after a change in the elements.
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virtual void
calculateRepulsion(Utils::derivOrder order) = 0 Calculate the repulsion.
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virtual double
getRepulsionEnergy() const = 0 Get the energy and derivatives.
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virtual void
addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const = 0¶
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virtual void
addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::second_atomic> &derivatives) const = 0¶
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virtual void
addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::second_full> &derivatives) const = 0¶
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virtual
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class
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namespace