adga

class adga.Adga(adga_root_path, adga_config_file_name, two_particle_greens_function_file_name, dataset_names_of_observables, n_processes=1)

A class for AbinitioDGA calculations, to be used with Jackknife.

This class uses the ADGA project to calculate DMFT susceptibilities as well as the non-local self-energy in the dynamical vertex approximation. DMFT results for the 1- and 2-particle Green’s functions from w2dynamics are taken as input.

The location of the abinitiodga executable and the symmetrize.py script are assumed to be at <adga_root_path>/bin/abinitiodga and <adga_root_path>/scripts/symmetrize.py respectively. For jackknife resampling the 2-particle Green’s function file must contain at least two worm samples.

Parameters

dataset_names_of_observables (dict) – The values are names of datasets in the ADGA output file specifying the observables that should be jackknifed. The keys are used as the names of these observables.

__del__()

Delete all auxiliary files created during the calculation.

property n_qmc_measurements
property n_worm_samples
get_worm_sample_generator()

Return a generator yielding green’s functions from different worm samples.

calculate_observables(two_particle_greens_function)

Calculate observables with ADGA and return them.

Symmetrize the given 2-particle Green’s function and do the ab initio DGA calculation. From the ADGA output file extract all observables given by their HDF5 dataset names. The returned object is a dictionary of these datasets with each of them being a numpy array. The keys are the same as those in dataset_names_of_observables.

Parameters

two_particle_greens_function – obtained from generator returned by get_worm_sample_generator()

write_config_data_to_file(file_path)

Write everything needed to configure Adga to the given file.

The following metadata is written as attributes to the .config group of the given HDF5 file (the group is expected to already exist):

  • qmc.nmeas: number of QMC measurements per core when calculating the 2-particle Green’s function (from w2dynamics)

  • adga.executable: path to the ADGA executable

  • adga.symmetrize_script: path to the symmetrize.py script

  • adga.two_particle_file: path to the file containing the 2-particle Green’s function

  • adga.n_processes: number of processes used for ADGA calculations

  • all entries from the adga config file in the form adga.<section>.<key>

Parameters

file_path – path to the jackknife output file with HDF5 group .config