Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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SparrowState.h
Go to the documentation of this file.
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#ifndef SPARROW_SPARROWSTATE_H
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#define SPARROW_SPARROWSTATE_H
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#include <
Core/BaseClasses/StateHandableObject.h
>
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#include <
Utils/DataStructures/DensityMatrix.h
>
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#include <exception>
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namespace
Scine {
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namespace
Sparrow {
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class
GenericMethodWrapper;
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class
IncompatibleStateException
:
public
std::exception {
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public
:
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const
char
* what()
const
noexcept
final
{
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return
"Sparrow state is not compatible with calculation (wrong number of electrons!)."
;
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}
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};
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struct
SparrowState
final :
public
Core::State
{
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explicit
SparrowState
(
Utils::DensityMatrix
densityMatrix) : densityMatrix_(std::move(densityMatrix)){};
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~SparrowState()
final
=
default
;
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const
Utils::DensityMatrix
& getDensityMatrix()
const
{
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return
densityMatrix_;
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}
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private
:
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Utils::DensityMatrix
densityMatrix_;
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};
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}
// namespace Sparrow
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}
// namespace Scine
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#endif // SPARROW_NDDOSTATE_H
Scine::Core::State
StateHandableObject.h
Scine::Sparrow::IncompatibleStateException
Definition:
SparrowState.h:20
Scine::Utils::DensityMatrix
DensityMatrix.h
Scine::Sparrow::SparrowState
Definition of a calculation state for methods implemented in Sparrow. The calculation state is define...
Definition:
SparrowState.h:32
src
Sparrow
Sparrow
StatesHandling
SparrowState.h
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