ectoolkits.analysis.band_align module#

class ectoolkits.analysis.band_align.BandAlign(inp: dict)[source]#

Bases: object

Class for Band Alignment. only require hartree cube input.

_extended_summary_

get_cent_list()[source]#
get_pav_mav_traj_list_from_cube(prefix, index, l1, l2=0, ncov=2, save=True, axis='z', save_path='.')[source]#
get_pav_mav_traj_list_from_file(save_path)[source]#
get_solid_hartree()[source]#
get_water_hartree() → DataFrame[source]#

Obtain hartree from water region in interface model.

_extended_summary_

Returns:

return the hartree_list as pandas DataFrame

Return type:

pd.DataFrame

plot_hartree_per_width(part='solid')[source]#
ectoolkits.analysis.band_align.align_to_slab_cent(x_list, pav_list, traj, surf1_idx, surf2_idx, cell_z)[source]#
ectoolkits.analysis.band_align.get_alignment(level, ref_hartree, ref_solid_hartree=None, vac_model=False, ref_bulk=False)[source]#
ectoolkits.analysis.band_align.get_alignment_vac(level, ref_vac_hartree)[source]#
ectoolkits.analysis.band_align.get_alignment_vac_2(level, ref_vac_hartree, ref_solid_hartree)[source]#
ectoolkits.analysis.band_align.get_alignment_water(level, ref_water_hartree)[source]#
ectoolkits.analysis.band_align.get_alignment_water_2(level, ref_water_hartree, ref_solid_hartree)[source]#
ectoolkits.analysis.band_align.get_layer_space_list(traj, layer1_idx, layer2_idx)[source]#
ectoolkits.analysis.band_align.get_nearest_idx(array, value)[source]#
ectoolkits.analysis.band_align.get_range_bool(x, cent, width, cell_z)[source]#
ectoolkits.analysis.band_align.get_slab_cent(traj, surf1_idx, surf2_idx, cell_z)[source]#
ectoolkits.analysis.band_align.get_solid_hartree(x_list, mav_list, slab_center_list, width_list)[source]#
ectoolkits.analysis.band_align.get_water_center_list(traj, surf1_idx, surf2_idx, cell_z)[source]#
ectoolkits.analysis.band_align.get_water_hartree(x_list, pav_list, water_center_list, width_list)[source]#
ectoolkits.analysis.band_align.get_z_mean(atoms, idx_list)[source]#