... | ... | @@ -39,10 +39,30 @@ E_pairext: NEW= 0 OLD= 0 DIFF= 0 CONVS |
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```
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# Number of iterations
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TODO
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The algorithm iterates until one of the following criteria is met:
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1. convergence is achieved (see the section above);
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2. number of iteration exceeded maximal allowed number of iteration specified in *input* file
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```bash
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maxiters 200 # maximum number of iterations, default=10000
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```
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# Imposing constraints to speed up convergence
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TODO
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Providing additional information about properties of the expected solution (based on physical arguments) may speed-up converging significantly.
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```bash
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spinsymmetry 1 # set to 1 if you want to impose Na=Nb, default: 0
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nocurrents 1 # set to 1 if you want to impose ja=jb=0
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# (solution has no currents), default: 0
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```
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# Mixing types
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TODO |
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\ No newline at end of file |
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The self-consistent algorithm tracks the behavior of solutions as a function if the iteration number and utilizes this information to create a new prediction for the solution. In the samples scheme (called *linear mixing*) this process is realized via the formula:
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```c
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for(ixyz = 0; ixyz < SOLDIM; ixyz++)
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h_solution[ixyz] = md.linearmixing * h_solution[ixyz] + (1.0-md.linearmixing) * h_solution_old[ixyz];
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```
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Here there is subtle issue: what should be treated as the solution vector: [densities of potentials](Physical quantities)? In principle, this should not matter, but in practice, it turns out that converges properties depend on this choice. For this reason W-SLDA toolkit provided a tag in the *input* file that can be used to select meaning of the *solution* vector:
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```bash
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mixingtype p # 'd' - mix densities, 'p' - mix potentials (default)
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```
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Our tests show that typically the algorithm converges faster when *potentials* are used for the mixing procedure. However, we found (rare) cases where mixing of *densities* provides better efficiency. |
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\ No newline at end of file |