Develop update #642
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…t it in the project root
… parameters were already reported as Warnings
cast vector size immediately to `unsigned int` which is the type needed for the launch configuration. There is still an additional conversion to CUDAs `dim3` vector-type, but its initializer uses `unsigned int`.
This improves readability of the function signature of the constructor. The long term goal is modularizing the Hamiltonian in terms of all of the energy contributions in order to reuse parts for the spin-lattice Hamiltonian.
this structure is commonly used in the Hamiltonian classes to describe the different energy contributions. I gave it a name to make these occurrences more readable.
combine the implementations in `engine/Hamiltonian_Heisenberg.cpp` and `engine/Hamiltonian_Heisenberg.cu` into one, avoiding the code duplication that was present before. This commit should not change any existing behaviour.
The `Hamiltonian_Heisenberg.cpp` file needs to know about the CUDA kernels through a CUDA header. I overlooked that the doubling of pairs also applies to the CUDA build, not just to the OpenMP build.
…test_solvers to the end, because it takes the longest
The step is needed to prepare for modularity. The new interaction files should all be created inside the `engine/interaction` subdirectory.
Lift the splitting of the Hamiltonian class into a `Hamiltonian_Heisenberg` and a `Hamiltonian_Gaussian` in favor of a unified `Hamiltonian` class. The `Gaussian` part will be reintroduced as an Interaction class that is stored inside the new `Hamiltonian` class if needed. The code for this implementation is already present, but the `Gaussian` functionality is neutered in this commit.
Introduces the data structure for storing interactions. It is of type: `std::vector<std::unique_ptr<Engine::Interaction::ABC>>` This vector marks the `Hamiltonian` as the owner of the interactions and necessitates the creation of constructors according to the rule of five. For setting and getting the interactions a set of templated member functions is used which can also be used at run time given the name of the interaction. The Gaussian interaction is not usable with this commit.
Reintroduces the effects of `Interaction::Gaussian` on the Hamiltonian. The current mechanism isn't yet optimal, but designed to interoperate with the old one. Later on the lookups should be replaced by loops and the shape of `energy_contributions_per_spin` is fully determined by the `interactions` vector.
note: There is currently no test for the Anisotropy with a Hamiltonian that is initialized from a config file.
…olated_Energy_Contributions() This simplification is enabled by the modularization of the Hamiltonian. It makes the public accessors for the component indices obsolete.
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## develop #642 +/- ##
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+ Coverage 48.64% 52.66% +4.02%
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Files 77 111 +34
Lines 13041 12960 -81
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+ Hits 6344 6826 +482
+ Misses 6697 6134 -563 |
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Overview
thrustimplementation.TableParserto parse more tables than just the pair interaction one: cac53c6Biaxial Anisotropyinteraction extending the uniaxial and cubic anisotropy terms: c171861ImGUIbuild.Spin_SystemandSpin_System_Chainimplementation.