File SparrowState.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 -
namespace
Sparrow -
class
IncompatibleStateException: public exception Public Functions
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const char *
what() const¶
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const char *
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struct
SparrowState: public State¶ - #include <SparrowState.h>
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.
Public Functions
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SparrowState(Utils::DensityMatrix densityMatrix)¶
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~SparrowState()¶
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const Utils::DensityMatrix &
getDensityMatrix() const¶
Private Members
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Utils::DensityMatrix
densityMatrix_¶
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class
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namespace