Parallelize over basis#626
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December 17, 2021 14:14
…rnel calls. Now passes pointers to fields in Hamiltonian and geometry in helper struct.
Now passes pointers to interaction data in helper structs.
…n/spirit into parallelize_over_basis
…change over spins
…ance and some comment changes
…cell_atoms<100 The reason is that this check scales quadratically in n_cell_atoms.
GPMueller
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Feb 13, 2023
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Elegant solution! 👍
Only needs some small changes.
Could use a little refinement and transferral to the C++/OpenMP version, but not necessary for merging IMO
| namespace Engine | ||
| { | ||
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| struct Pair_Order |
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The File should be named like the struct
| // Compute the offsets at which each cell atom has to look into the sorted pairs vector | ||
| for( int i = 1; i < n_pairs_per_cell_atom.size(); i++ ) | ||
| { | ||
| offset_per_cell_atom[i] += offset_per_cell_atom[i - 1] + n_pairs_per_cell_atom[i - 1]; |
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Do I understand correctly that the resulting intervals of indices into the list of pairs do not overlap, because for the parallel Hamiltonian implementations the lists include the redundant pairs?
| for( std::int64_t i = 0; i < n_cell_atoms; ++i ) | ||
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| // This scales quadratically in n_cell_atoms, so we check for co-incident positions only if n_cell_atoms is somewhat small! | ||
| if( n_cell_atoms < 100 ) |
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this needs an else with a warning log message telling the user that only the first N atoms were checked
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Started to implement parallelization over single spins instead of lattice basis cells.
Closes #420.