General Hartree-Fock mean fields #316
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fix dispatch indexing fix fix dispatch fix GreenSlice constructor
going through tests working through tests fixing and adding tests several fixes sitepairs test removed docstring test fixed doctest fix test
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## master #316 +/- ##
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- Coverage 92.90% 92.46% -0.44%
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Files 38 39 +1
Lines 6678 6903 +225
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+ Hits 6204 6383 +179
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Non-spatial models allow us to build and solve mean-field Hartree-Fock problems when interactions are purely on-site. Otherwise, the Hartree potential on a site i depends on the density matrix on other sites, which cannot be expressed cleanly using the non-spatial model approach.
With the possibility of computing only a density matrix on a sparse or diagonal collection of site pairs (#315), it now becomes possible to tackle the above problem efficiently
Here we introduce a new
meanfield(g::GreenFunction,...)constructor of aM::MeanFieldobject. This object can build a Hartree-Fock mean field stored in aΦ::OrbitalSliceMatrixwithΦ = M(µ, kBT; params...). Then, a non-spatial model such as@onsite((i; phi = missing) --> phi[i]) + @hopping((i, j; phi = missing) --> phi[i, j])can be used to inject the mean field into a Hamiltonian. See updated documentation for a tutorial.