vibeqc.write_xsf_volume

vibeqc.write_xsf_volume(path, system, *, data, name='scalar', origin=None, span=None)[source]

Write a periodic XSF file with a single 3D scalar grid.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem) – Crystal structure.

  • data (ndarray) – Scalar values on a 3D grid, shape (n1, n2, n3). By default the grid is assumed to span exactly one unit cell with origin at the lattice origin (the most common case for densities).

  • name (str) – Tag used in the BEGIN_DATAGRID_3D_<name> block; pick something descriptive like "density" or "mo_homo".

  • origin (ndarray | None) – Bohr coordinates of the (0, 0, 0) voxel. Defaults to (0, 0, 0).

  • span (ndarray | None) – (3, 3) matrix; rows are the three spanning vectors of the grid in bohr. Defaults to the lattice vectors.

  • path (str | Path)

Return type:

Path

Notes

XSF expects the grid to be a fully-periodic sample — the value at voxel (n1−1, j, k) repeats voxel (0, j, k). When you build the grid with vibeqc.LatticeCell() etc., remember to not include the duplicate boundary point.