Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::SparrowState Struct Referencefinal

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...

#include <SparrowState.h>

Inheritance diagram for Scine::Sparrow::SparrowState:
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Collaboration diagram for Scine::Sparrow::SparrowState:
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Public Member Functions

 SparrowState (Utils::DensityMatrix densityMatrix)
 
const Utils::DensityMatrix & getDensityMatrix () const
 

Detailed Description

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.

The documentation for this struct was generated from the following file: