Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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#include <Core/BaseClasses/StateHandableObject.h>
#include <Utils/DataStructures/DensityMatrix.h>
#include <exception>
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Classes | |
class | Scine::Sparrow::IncompatibleStateException |
struct | Scine::Sparrow::SparrowState |
Definition of a calculation state for methods implemented in Sparrow. The calculation state is defined as the density matrix and the coefficient matrix at some point. If the density matrix is empty, an exception is thrown at loading time. More... | |