add the gamma-point hessian with phonopy - #860
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August 17, 2026 08:29
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sunqm
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| dm0 = mf.make_rdm1() | ||
| try: | ||
| for index, displaced in enumerate(displaced_cells, 1): | ||
| cell.set_geom_(displaced.positions, unit="Angstrom") |
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cell = cell.set_geom_(displaced.positions, unit="Angstrom", inplace=False)
| ) | ||
| return self.force_constants | ||
| finally: | ||
| cell.set_geom_( |
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By using inplace=False above, restoring original geometry is not needed
| # ----------------------------------------------------------------- | ||
| # VASP | Angstrom AMU eV/Angstrom eV/Angstrom^2 | ||
| unitcell = PhonopyAtoms( | ||
| symbols=[cell.atom_symbol(i) for i in range(natm)], |
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