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f8e94810a9
This PR shows an attempt to implement Gaussian smearing method. The broading of it is much narrower than Fermi-Dirac distribution, and in most cases it should give a very resonable result. However, although Gaussian smearing is useful in practice, it does not have a clear physical meaning and therefore cannot be used in situations where electronic temperature or thermal excitations are of interest. Most of the logic is adapted from how the Fermi–Dirac method works; the main differences lie in the mathematical formulas. In addition, an analytical form of df_i/dε_j is attempted here. |
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| .. | ||
| 2H2O_eda.inp | ||
| H2O_at.inp | ||
| H2O_at_2.inp | ||
| H2O_canon.inp | ||
| H2O_cc.inp | ||
| H2O_D3.inp | ||
| H2O_detail.inp | ||
| H2O_ed.inp | ||
| H2O_ewald.inp | ||
| H2O_gapw.inp | ||
| H2O_gapw_all.inp | ||
| H2O_gapw_at.inp | ||
| H2O_gapw_xc.inp | ||
| H2O_gapw_xc_at.inp | ||
| H2O_hyb.inp | ||
| H2O_hyb_detail.inp | ||
| H2O_mgga.inp | ||
| H2O_mgga_at.inp | ||
| H2O_mgga_gapw.inp | ||
| si8_pmix.inp | ||
| si8_pmix_at.inp | ||
| TEST_FILES.toml | ||