Calculations¶
Voronoi¶
Input plug-in for a voronoi calculation.
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class
aiida_kkr.calculations.voro.
VoronoiCalculation
(*args, **kwargs)[source]¶ AiiDA calculation plugin for a voronoi calculation (creation of starting potential and shapefun).
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_check_valid_parent
(parent_calc_folder)[source]¶ Check that calc is a valid parent for a FleurCalculation. It can be a VoronoiCalculation, KKRCalculation
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classmethod
_get_parent
(input_folder)[source]¶ get the parent folder of the calculation. If not parent was found return input folder
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classmethod
_get_remote
(parent_folder)[source]¶ get remote_folder from input if parent_folder is not already a remote folder
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classmethod
_get_struc
(parent_calc)[source]¶ Get structure from a parent_folder (result of a calculation, typically a remote folder)
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classmethod
_has_struc
(parent_folder)[source]¶ Check if parent_folder has structure information in its input
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KKRcode¶
Input plug-in for a KKR calculation.
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class
aiida_kkr.calculations.kkr.
KkrCalculation
(*args, **kwargs)[source]¶ AiiDA calculation plugin for a KKR calculation.
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_kick_out_corestates_kkrhost
(local_copy_list, tempfolder)[source]¶ Compare value of core states from potential file in local_copy_list with EMIN and kick corestate out of potential if they lie inside the energy contour.
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_prepare_qdos_calc
(parameters, kpath, structure, tempfolder, use_alat_input)[source]¶ prepare a qdos (i.e. bandstructure) calculation, can only be done if k-points are given in input Note: this changes some settings in the parameters to ensure a DOS contour and low smearing temperature Also the qvec.dat file is written here.
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_set_ef_value_potential
(ef_set, local_copy_list, tempfolder)[source]¶ Set EF value ef_set in the potential file.
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_set_parent_remotedata
(remotedata)[source]¶ Used to set a parent remotefolder in the restart of fleur.
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_use_decimation
(parameters, tempfolder)[source]¶ Activate decimation mode and copy decifile from output of deciout_parent calculation
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KKRcode - calculation importer¶
Plug-in to import a KKR calculation. This is based on the PwImmigrantCalculation of the aiida-quantumespresso plugin.
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class
aiida_kkr.calculations.kkrimporter.
KkrImporterCalculation
(*args, **kwargs)[source]¶ Importer dummy calculation for a previous KKR run
Parameters: - remote_workdir (str) – Absolute path to the directory where the job was run.
The transport of the computer you link ask input to the calculation is
the transport that will be used to retrieve the calculation’s files.
Therefore,
remote_workdir
should be the absolute path to the job’s directory on that computer. - input_file_names – The file names of the job’s input file.
- output_file_name (dict with str entries) – The file names of the job’s output file (i.e. the file containing the stdout of kkr.x).
- remote_workdir (str) – Absolute path to the directory where the job was run.
The transport of the computer you link ask input to the calculation is
the transport that will be used to retrieve the calculation’s files.
Therefore,
KKRimp¶
Input plug-in for a KKRimp calculation.
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class
aiida_kkr.calculations.kkrimp.
KkrimpCalculation
(*args, **kwargs)[source]¶ AiiDA calculation plugin for a KKRimp calculation.
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_change_atominfo
(imp_info, kkrflex_file_paths, tempfolder)[source]¶ change kkrflex_atominfo to match impurity case
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_check_and_extract_input_nodes
(tempfolder)[source]¶ Extract input nodes from inputdict and check consitency of input nodes :param inputdict: dict of inputnodes :returns:
- parameters (aiida_kkr.tools.kkr_params.kkrparams), optional: parameters of KKRimp that end up in config.cfg
- code (KKRimpCodeNode): code of KKRimp on some machine
- imp_info (DictNode): parameter node of the impurity information, extracted from host_parent_calc
- kkrflex_file_paths (dict): dictionary of {filenames: absolute_path_to_file} for the kkrflex-files
- shapfun_path (str): absolute path of the shapefunction of the host parent calculation
- host_parent_calc (KkrCalculation): node of the parent host calculation where the kkrflex-files were created
- impurity_potential (SinglefileData): single file data node containing the starting potential for the impurity calculation
- parent_calc_folder (RemoteData): remote directory of a parent KKRimp calculation
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_check_key_setting_consistency
(params_kkrimp, key, val)[source]¶ Check if key/value pair that is supposed to be set is not in conflict with previous settings of parameters in params_kkrimp
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_extract_and_write_config
(parent_calc_folder, params_host, parameters, tempfolder, GFhost_folder)[source]¶ fill kkr params for KKRimp and write config file also writes kkrflex_llyfac file if Lloyd is used in the host system
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_get_and_verify_hostfiles
(tempfolder)[source]¶ Check inputdict for host_Greenfunction_folder and extract impurity_info, paths to kkrflex-files and path of shapefun file
Parameters: inputdict – input dictionary containing all input nodes to KkrimpCalculation
Returns: - imp_info: Dict node containing impurity information like position, Z_imp, cluster size, etc.
- kkrflex_file_paths: dict of absolute file paths for the kkrflex files
- shapefun_path: absolute path of the shapefunction file in the host calculation (needed to construct shapefun_imp)
- shapes: mapping array of atoms to shapes (<SHAPE> input)
Note: shapefun_path is None if host_Greenfunction calculation was not full-potential
Raises: - InputValidationError, if inputdict does not contain ‘host_Greenfunction’
- InputValidationError, if host_Greenfunction_folder not of right type
- UniquenessError, if host_Greenfunction_folder does not have exactly one parent
- InputValidationError, if host_Greenfunction does not have an input node impurity_info
- InputValidationError, if host_Greenfunction was not a KKRFLEX calculation
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_get_pot_and_shape
(imp_info, shapefun, shapes, impurity_potential, parent_calc_folder, tempfolder, structure)[source]¶ write shapefun from impurity info and host shapefun and copy imp. potential
returns: file handle to potential file
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adapt_retrieve_tmatnew
(tempfolder, allopts, retrieve_list)[source]¶ Add out_magneticmoments and orbitalmoments files to retrieve list
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add_jij_files
(tempfolder, retrieve_list)[source]¶ check if KkrimpCalculation is in Jij mode and add OUT_JIJMAT to retrieve list if needed
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add_lmdos_files_to_retrieve
(tempfolder, allopts, retrieve_list, kkrflex_file_paths)[source]¶ Add DOS files to retrieve list
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create_or_update_ldaupot
(parent_calc_folder, tempfolder)[source]¶ Writes ldaupot to tempfolder.
If parent_calc_folder is found and it contains an onld ldaupot, we reuse the values for wldau, uldau and phi from there.
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classmethod
get_ldaupot_from_retrieved
(retrieved, tempfolder)[source]¶ Extract ldaupot from output of KKRimp retreived to tempfolder. The extracted file in tempfolder will be named ldaupot_old.
returns True of ldaupot was found, otherwise returns False
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get_old_ldaupot
(parent_calc_folder, tempfolder)[source]¶ Copy old ldaupot from retrieved of parent or extract from tarball. If no parent_calc_folder is present this step is skipped.
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get_remote_symlink
(local_copy_list)[source]¶ Check if host GF is found on remote machine and reuse from there
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