Class Scine::Utils::AtomicSecondDerivativeCollection¶
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class
AtomicSecondDerivativeCollection
¶ Container class for second derivatives.
Mainly an override of std::vector<SecondDerivative>. Generally used for storing the gradients of a molecular structure.
Public Functions
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AtomicSecondDerivativeCollection
(int N = 0, SecondDerivative d = SecondDerivative())¶ Constructor for this container class.
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void
clear
()¶ Clearing the vector that holds the Second3D objects.
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void
resize
(int n)¶ Wrapper around standard resizing function for vector that holds the Second3D objects.
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void
push_back
(const SecondDerivative &d)¶ Wrapper around push back function for vector of Second3D objects.
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void
push_back
(SecondDerivative &&d)¶ Wrapper around push back function for vector of Second3D objects.
This time the Second3d object is given as an rvalue reference.
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bool
empty
() const¶ Returns true if the vector that holds the Second3D objects is empty.
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int
size
() const¶ Returns the size of the vector holding the Second3D objects (dimension of the container).
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const AtomicSecondDerivativeCollection &
operator*=
(double f)¶ Multiplication assignment operator (for example for unit conversion).
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const AtomicSecondDerivativeCollection &
operator/=
(double f)¶ Division assignment operator (for example for unit conversion).
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const AtomicSecondDerivativeCollection &
operator+=
(const AtomicSecondDerivativeCollection &dc)¶ Add another AtomicSecondDerivativeCollection.
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AtomicSecondDerivativeCollection
operator*
(double f) const¶ Multiplication operator (for example for unit conversion).
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AtomicSecondDerivativeCollection
operator/
(double f) const¶ Division operator (for example for unit conversion).
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void
setZero
()¶ Reset all the derivatives to zero.
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