cp2kdata.cube.cube module#

class cp2kdata.cube.cube.Cp2kCube(fname: Optional[str] = None, cube_vals: Optional[ndarray] = None, cell: Optional[Cp2kCell] = None, stc: Optional[Atoms] = None)[source]#

Bases: MSONable

Documentation for the Cp2kCube class.

as_dict()[source]#

Returns data dict of Cp2kCube instance.

copy()[source]#
get_cell()[source]#
get_integration(start_x: Optional[float] = None, end_x: Optional[float] = None, start_y: Optional[float] = None, end_y: Optional[float] = None, start_z: Optional[float] = None, end_z: Optional[float] = None) → float[source]#
get_mav(l1, l2=0, ncov=1, interpolate=False, axis='z')[source]#

Get marcoaverage of the cube file

get_pav(axis='z', interpolate=False)[source]#
get_stc()[source]#
property num_atoms#
quick_plot(axis='z', interpolate=False)[source]#
reduce_resolution(stride, axis='xyz')[source]#
static square_wave_filter(x: ndarray[Any, dtype[float64]], l: float, cell_z: float) → ndarray[Any, dtype[float64]][source]#
view_cube_acsii(axis='z', mav=False, l1=None, l2=None, ncov=1, unit='au', width=135)[source]#
write_cube(fname, comments='#')[source]#
class cp2kdata.cube.cube.Cp2kCubeTraj(prefix)[source]#

Bases: object