abics.applications.latgas_abinitio_interface.openmx module¶

class abics.applications.latgas_abinitio_interface.openmx.OpenMXInputFile(input_file)[source]¶

Bases: dict

OpenMX Input

This is a dictionary storing OpenMX input parameters with additionary information, vec_list

vec_list¶

vectors

Type: list

Parameters: input_file (str) – inputfile

__init__(input_file)[source]¶

Parameters: input_file (str) – inputfile

class abics.applications.latgas_abinitio_interface.openmx.OpenMXSolver(path_to_solver)[source]¶

Bases: abics.applications.latgas_abinitio_interface.base_solver.SolverBase

This class defines the OpenMX solver.

Initialize the solver.

Parameters: path_to_solver (str) – Path to the solver.

class Input(path_to_solver)[source]¶

Bases: object

cl_args(nprocs, nthreads, output_dir)[source]¶

Make command line to execute OpenMX from args.

Parameters

nprocs (int) – Number of processes (not used).
nthreads (int) – Number of threads.
output_dir (str) – Output directory.

Returns

clargs – command line arguments

Return type

dict

cleanup(rundir)[source]¶

Clean up the directory where the solver runs.

Parameters

rundir (str) – Name of the directory where the solver runs.
------- –

from_directory(base_input_dir)[source]¶

Get base information for OpenMX from the input directory.

Parameters: base_input_dir (str) – Name of the directory where the base input file is located.
Returns: self.base_openmx_input
Return type: OpenMXInput

update_info_by_structure(structure)[source]¶

Update base_openmx_input by structure

Parameters: structure (pymatgen.core.Structure) – Structure for getting atom’s species and coordinates

write_input(output_dir)[source]¶

Generate input files at each directory.

Parameters: output_dir (str) – Path to the output directory

class Output(input)[source]¶

Bases: object

get_results(output_dir)[source]¶

Read results from files in output_dir and calculate values

Parameters: output_dir (str) – Output directory name
Returns: Phys – results
Return type: namedtuple

__init__(path_to_solver)[source]¶

Initialize the solver.

Parameters: path_to_solver (str) – Path to the solver.

name()[source]¶

Return the solver name.

Returns
Return type: “OpenMX”

solver_run_schemes()[source]¶

Returns: schemes – Implemented runner schemes.
Return type: tuple[str]