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pure subroutine, public | atom_optimization::atom_history_init (history, optimization, matrix) |
| Initialise a circular buffer to keep Kohn-Sham and density matrices from previous iteration. More...
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pure subroutine, public | atom_optimization::atom_history_update (history, pmat, fmat, emat, energy, error) |
| Add matrices from the current iteration into the circular buffer. More...
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pure subroutine, public | atom_optimization::atom_history_release (history) |
| Release circular buffer to keep historic matrices. More...
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subroutine, public | atom_optimization::atom_opt_fmat (fmat, history, err) |
| Construct a Kohn-Sham matrix for the next iteration based on the historic data. More...
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