cp2kdata.cube.cube module#

class cp2kdata.cube.cube.Cp2kCube(fname=None, cube_vals=None, cell=None, stc=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()[source]#
get_mav(l1, l2=0, ncov=1, interpolate=False, axis='z')[source]#
get_pav(axis='z', interpolate=False)[source]#
get_stc()[source]#
property num_atoms#
quick_plot(axis='z', interpolate=False)[source]#
read_cell()[source]#
static read_cube_vals(fname, num_atoms, grid_point)[source]#
static read_grid_point(fname)[source]#
static read_gs_matrix(fname)[source]#
reduce_resolution(stride, axis='xyz')[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.Cp2kCubeOld(cube_file_name, timestep=0)[source]#

Bases: object

timestep: unit ps

get_mav(l1, l2=0, ncov=1, interpolate=False)[source]#
get_pav(axis='z', interpolate=False)[source]#
get_stc()[source]#
property grid_size#
property grid_space#
property num_atoms#
quick_plot(axis='z', interpolate=False, output_dir='./')[source]#
read_cube_vals()[source]#
class cp2kdata.cube.cube.Cp2kCubeTraj(prefix)[source]#

Bases: object

cp2kdata.cube.cube.square_wave_filter(x, l, cell_z)[source]#