vibeqc.SymmetriseReport¶

class vibeqc.SymmetriseReport(symprec, spacegroup_before, spacegroup_after, n_atoms_before, n_atoms_after, volume_before_bohr3, volume_after_bohr3, rms_displacement_bohr, max_displacement_bohr, to_primitive, idealized)[source]¶

Bases: object

Metadata describing a periodic-structure symmetrisation.

Parameters:

symprec (float)
spacegroup_before (vibeqc._vibeqc_core.SpaceGroup)
spacegroup_after (vibeqc._vibeqc_core.SpaceGroup)
n_atoms_before (int)
n_atoms_after (int)
volume_before_bohr3 (float)
volume_after_bohr3 (float)
rms_displacement_bohr (float)
max_displacement_bohr (float)
to_primitive (bool)
idealized (bool)

__init__(symprec, spacegroup_before, spacegroup_after, n_atoms_before, n_atoms_after, volume_before_bohr3, volume_after_bohr3, rms_displacement_bohr, max_displacement_bohr, to_primitive, idealized)¶

Parameters:

symprec (float)
spacegroup_before (vibeqc._vibeqc_core.SpaceGroup)
spacegroup_after (vibeqc._vibeqc_core.SpaceGroup)
n_atoms_before (int)
n_atoms_after (int)
volume_before_bohr3 (float)
volume_after_bohr3 (float)
rms_displacement_bohr (float)
max_displacement_bohr (float)
to_primitive (bool)
idealized (bool)

Return type:

None

Methods

__init__(symprec, spacegroup_before, ...)

Attributes

`symprec`
`spacegroup_before`
`spacegroup_after`
`n_atoms_before`
`n_atoms_after`
`volume_before_bohr3`
`volume_after_bohr3`
`rms_displacement_bohr`
`max_displacement_bohr`
`to_primitive`
`idealized`

symprec: float¶

spacegroup_before: vibeqc._vibeqc_core.SpaceGroup¶

spacegroup_after: vibeqc._vibeqc_core.SpaceGroup¶

n_atoms_before: int¶

n_atoms_after: int¶

volume_before_bohr3: float¶

volume_after_bohr3: float¶

rms_displacement_bohr: float¶

max_displacement_bohr: float¶

to_primitive: bool¶

idealized: bool¶