aiida_lsmo.utils package¶

Submodules¶

Utilities related to CP2K.

aiida_lsmo.utils.cp2k_utils.get_bsse_section(natoms_a, natoms_b, mult_a=1, mult_b=1, charge_a=0, charge_b=0)[source]¶: Get the &FORCE_EVAL/&BSSE section.

aiida_lsmo.utils.cp2k_utils.get_input_multiplicity(structure, protocol_settings)[source]¶: Compute the total multiplicity of the structure, by summing the atomic magnetizations: multiplicity = 1 + sum_i ( natoms_i * magnetization_i ), for each atom_type i

aiida_lsmo.utils.cp2k_utils.get_kinds_section(structure, protocol_settings)[source]¶: Write the &KIND sections given the structure and the settings_dict

aiida_lsmo.utils.cp2k_utils.get_kinds_with_ghost_section(structure, protocol_settings)[source]¶: Write the &KIND sections given the structure and the settings_dict, and add also GHOST atoms

aiida_lsmo.utils.cp2k_utils.ot_has_small_bandgap(cp2k_input, cp2k_output, bandgap_thr_ev)[source]¶: Returns True if the calculation used OT and had a smaller bandgap then the guess needed for the OT. (NOTE: It has been observed also negative bandgap with OT in CP2K!) cp2k_input: dict cp2k_output: dict bandgap_thr_ev: float [eV]

Utilities for unit cell multiplication, typically for cut-off issues.

aiida_lsmo.utils.multiply_unitcell.check_resize_unit_cell(cif, threshold)[source]¶: Returns the multiplication factors for the cell vectors to respect, in every direction: min(perpendicular_width) > threshold.

aiida_lsmo.utils.multiply_unitcell.check_resize_unit_cell_legacy(struct, threshold)[source]¶: Returns the multiplication factors for the cell vectors to respect, in every direction: min(perpendicular_width) > threshold. TODO: this has been used for CP2K, make it uniform to the other one used for Raspa (from CifFile).

aiida_lsmo.utils.multiply_unitcell.resize_unit_cell(struct, resize)[source]¶: Resize the StructureData according to the resize Dict

Other utilities

aiida_lsmo.utils.other_utilities.aiida_cif_merge(aiida_cif_a, aiida_cif_b)[source]¶: Merge the coordinates of two CifData into a sigle one. Note: the two unit cells must be the same.

aiida_lsmo.utils.other_utilities.aiida_dict_merge(to_dict, from_dict)[source]¶: Merge two aiida Dict objects.

aiida_lsmo.utils.other_utilities.aiida_structure_merge(aiida_structure_a, aiida_structure_b)[source]¶: Merge the coordinates of two StructureData into a sigle one. Note: the two unit cells must be the same.

aiida_lsmo.utils.other_utilities.ase_cells_are_similar(ase_a, ase_b, thr=2)[source]¶: Return True if the cell of two ASE objects are similar up to “thr” decimals. This avoids to give error if two Cells are different at a nth decimal number, tipically because of some truncation.

aiida_lsmo.utils.other_utilities.dict_merge(dct, merge_dct)[source]¶: Taken from https://gist.github.com/angstwad/bf22d1822c38a92ec0a9 Recursive dict merge. Inspired by :meth:dict.update(), instead of updating only top-level keys, dict_merge recurses down into dicts nested to an arbitrary depth, updating keys. The merge_dct is merged into dct. :param dct: dict onto which the merge is executed :param merge_dct: dct merged into dct :return: None

aiida_lsmo.utils.other_utilities.get_cif_from_structure(structuredata)[source]¶: Convert CifData to StructureData maintaining the provenance.

aiida_lsmo.utils.other_utilities.get_structure_from_cif(cifdata)[source]¶: Convert StructureData to CifData maintaining the provenance.

aiida-lsmo utils