├── .github └── workflows │ ├── c-cpp.yml │ ├── docker-build-env.yml │ └── docker-molspin.yml ├── .gitignore ├── CMakeLists.txt ├── Dockerfile ├── Example ├── RadicalPairs │ └── TwoRadicalPairs-Example.msd ├── co2_formation │ └── co2_formation.msd ├── magnetoreception │ ├── quantumyield_md_data │ │ ├── example_2.msd │ │ └── example_2_static.msd │ ├── quantumyield_standard │ │ ├── example_2.msd │ │ └── example_2_static.msd │ └── timeevolution │ │ ├── example_2.msd │ │ ├── example_2_1_ns.msd │ │ ├── example_2_500_ps.msd │ │ ├── example_2_50_ps.msd │ │ └── example_2_5_ps.msd ├── performance_redfield │ ├── example_1.msd │ ├── example_2.msd │ ├── example_3.msd │ ├── example_4.msd │ └── example_5.msd ├── spectroscopy │ ├── Spectroscopy_ciss_example.msd │ ├── Spectroscopy_example.msd │ ├── Spectroscopy_example_HS_direct.msd │ └── Spectroscopy_example_nakajima_zwanzig.msd └── standard_examples │ ├── example.msd │ └── time_dependent_example.msd ├── MSDParser ├── FileReader.cpp ├── FileReader.h ├── MSDParser.cpp ├── MSDParser.h ├── MSDParserDefines.h ├── MSDParserfwd.h ├── ObjectParser.cpp └── ObjectParser.h ├── README.md ├── RunSection ├── Action.cpp ├── Action.h ├── ActionTarget.h ├── Actions │ ├── ActionAddScalar.cpp │ ├── ActionAddScalar.h │ ├── ActionAddVector.cpp │ ├── ActionAddVector.h │ ├── ActionFibonacciSphere.cpp │ ├── ActionFibonacciSphere.h │ ├── ActionLogSpace.cpp │ ├── ActionLogSpace.h │ ├── ActionMultiplyScalar.cpp │ ├── ActionMultiplyScalar.h │ ├── ActionRotateVector.cpp │ ├── ActionRotateVector.h │ ├── ActionScaleVector.cpp │ └── ActionScaleVector.h ├── BasicTask.cpp ├── BasicTask.h ├── OutputHandler.cpp ├── OutputHandler.h ├── RunSection.cpp ├── RunSection.h ├── RunSectionDefines.h ├── RunSection_CreateTask.cpp ├── RunSectionfwd.h ├── Settings.cpp ├── Settings.h ├── Tasks │ ├── TaskActionSpectrumHistogram.cpp │ ├── TaskActionSpectrumHistogram.h │ ├── TaskActionSpectrumHistogramRPOnlyDec.cpp │ ├── TaskActionSpectrumHistogramRPOnlyDec.h │ ├── TaskDynamicHSDirectSpectra.cpp │ ├── TaskDynamicHSDirectSpectra.h │ ├── TaskDynamicHSDirectTimeEvo.cpp │ ├── TaskDynamicHSDirectTimeEvo.h │ ├── TaskDynamicHSDirectYields.cpp │ ├── TaskDynamicHSDirectYields.h │ ├── TaskDynamicHSStochTimeEvo.cpp │ ├── TaskDynamicHSStochTimeEvo.h │ ├── TaskDynamicHSStochYields.cpp │ ├── TaskDynamicHSStochYields.h │ ├── TaskDynamicHSTimeEvo.cpp │ ├── TaskDynamicHSTimeEvo.h │ ├── TaskGammaCompute.cpp │ ├── TaskGammaCompute.h │ ├── TaskHamiltonianEigenvalues.cpp │ ├── TaskHamiltonianEigenvalues.h │ ├── TaskMultiDynamicHSTimeEvo.cpp │ ├── TaskMultiDynamicHSTimeEvo.h │ ├── TaskMultiRadicalPairSSTimeEvo.cpp │ ├── TaskMultiRadicalPairSSTimeEvo.h │ ├── TaskMultiStaticSS.cpp │ ├── TaskMultiStaticSS.h │ ├── TaskMultiStaticSSNakajimaZwanzigTimeEvo.cpp │ ├── TaskMultiStaticSSNakajimaZwanzigTimeEvo.h │ ├── TaskMultiStaticSSRedfieldTimeEvo.cpp │ ├── TaskMultiStaticSSRedfieldTimeEvo.h │ ├── TaskMultiStaticSSTimeEvo.cpp │ ├── TaskMultiStaticSSTimeEvo.h │ ├── TaskMultiStaticSSTimeEvoSpectra.cpp │ ├── TaskMultiStaticSSTimeEvoSpectra.h │ ├── TaskPeriodicHSTimeEvo.cpp │ ├── TaskPeriodicHSTimeEvo.h │ ├── TaskPeriodicSSTimeEvo.cpp │ ├── TaskPeriodicSSTimeEvo.h │ ├── TaskStaticHSDirectSpectra.cpp │ ├── TaskStaticHSDirectSpectra.h │ ├── TaskStaticHSDirectTimeEvo.cpp │ ├── TaskStaticHSDirectTimeEvo.h │ ├── TaskStaticHSDirectTimeEvoSymmUncoupled.cpp │ ├── TaskStaticHSDirectTimeEvoSymmUncoupled.h │ ├── TaskStaticHSDirectYields.cpp │ ├── TaskStaticHSDirectYields.h │ ├── TaskStaticHSDirectYieldsSymmUncoupled.cpp │ ├── TaskStaticHSDirectYieldsSymmUncoupled.h │ ├── TaskStaticHSStochTimeEvo.cpp │ ├── TaskStaticHSStochTimeEvo.h │ ├── TaskStaticHSStochTimeEvoSymmUncoupled.cpp │ ├── TaskStaticHSStochTimeEvoSymmUncoupled.h │ ├── TaskStaticHSStochYields.cpp │ ├── TaskStaticHSStochYields.h │ ├── TaskStaticHSStochYieldsSymmUncoupled.cpp │ ├── TaskStaticHSStochYieldsSymmUncoupled.h │ ├── TaskStaticHSSymmetricDecay.cpp │ ├── TaskStaticHSSymmetricDecay.h │ ├── TaskStaticRPOnlyHSSymDec.cpp │ ├── TaskStaticRPOnlyHSSymDec.h │ ├── TaskStaticRPOnlyHSSymDecRedfield.cpp │ ├── TaskStaticRPOnlyHSSymDecRedfield.h │ ├── TaskStaticSS.cpp │ ├── TaskStaticSS.h │ ├── TaskStaticSSCIDNP.cpp │ ├── TaskStaticSSCIDNP.h │ ├── TaskStaticSSNakajimaZwanzig.cpp │ ├── TaskStaticSSNakajimaZwanzig.h │ ├── TaskStaticSSNakajimaZwanzigTimeEvo.cpp │ ├── TaskStaticSSNakajimaZwanzigTimeEvo.h │ ├── TaskStaticSSPowderSpectra.cpp │ ├── TaskStaticSSPowderSpectra.h │ ├── TaskStaticSSPump.cpp │ ├── TaskStaticSSPump.h │ ├── TaskStaticSSRedfield.cpp │ ├── TaskStaticSSRedfield.h │ ├── TaskStaticSSRedfieldSparse.cpp │ ├── TaskStaticSSRedfieldSparse.h │ ├── TaskStaticSSRedfieldTimeEvo.cpp │ ├── TaskStaticSSRedfieldTimeEvo.h │ ├── TaskStaticSSRedfieldTimeEvoSparse.cpp │ ├── TaskStaticSSRedfieldTimeEvoSparse.h │ ├── TaskStaticSSRelaxation.cpp │ ├── TaskStaticSSRelaxation.h │ ├── TaskStaticSSSpectra.cpp │ ├── TaskStaticSSSpectra.h │ ├── TaskStaticSSSpectraNakajimaZwanzig.cpp │ ├── TaskStaticSSSpectraNakajimaZwanzig.h │ ├── TaskStaticSSTimeEvo.cpp │ └── TaskStaticSSTimeEvo.h ├── Utility.cpp └── Utility.h ├── SpinAPI ├── Function.cpp ├── Function.h ├── Interaction.cpp ├── Interaction.h ├── Operator.cpp ├── Operator.h ├── Pulse.cpp ├── Pulse.h ├── Spin.cpp ├── Spin.h ├── SpinAPIDefines.h ├── SpinAPIfwd.h ├── SpinSpace.cpp ├── SpinSpace.h ├── SpinSpace │ ├── SpinSpace_hamiltonians.cpp │ ├── SpinSpace_management.cpp │ ├── SpinSpace_operators.cpp │ ├── SpinSpace_pulses.cpp │ ├── SpinSpace_relaxation.cpp │ ├── SpinSpace_states.cpp │ └── SpinSpace_transitions.cpp ├── SpinSystem.cpp ├── SpinSystem.h ├── StandardOutput.cpp ├── StandardOutput.h ├── State.cpp ├── State.h ├── SubSystem.cpp ├── SubSystem.h ├── Tensor.cpp ├── Tensor.h ├── Trajectory.cpp ├── Trajectory.h ├── Transition.cpp └── Transition.h ├── Tests ├── Makefile ├── assertfunctions.cpp ├── testmain.cpp ├── tests_TaskStaticHSSymmetricDecay.cpp ├── tests_TaskStaticRPOnlyHSSymDec.cpp ├── tests_TaskStaticSS.cpp ├── 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