dcore_chiq

dcore_chiq.py [-h] --np NP [--version] [path_input_files ...]

Description

dcore_chiq is an auxiliary program for DCore. It generates necessary data for running ChiQ. dcore_chiq should be executed after completing DCore calculations using dcore_pre and dcore.

Positional Arguments

path_input_files

Input filename(s).

–np NP

Number of processors.

Options

-h, –help

Show this help message and exit.

–version

Display the program’s version number and exit.

Example

The first usage involves adding the ChiQ input parameters directly to the DCore input file (square.ini).

$ dcore_chiq.py --np 4 square.ini

The second usage keeps the DCore input file (dcore.ini) unchanged while specifying the ChiQ input parameters in a separate file (bse.in).

$ dcore_chiq.py --np 4 dcore.ini bse.ini

Input parameters

dcore_chiq requires parameters in [bse] block in addition to other parameters in DCore. See DCore document for DCore parameters.

[bse] block

Name	Type	Default	Description
num_wb	Integer	1	Number of bosonic frequencies (>0)
num_wf	Integer	10	Number of fermionic frequencies (>0)
h5_output_file	String	dmft_bse.h5	Output HDF5 file for bse data
skip_X0q	Bool	False	Skip X_0(q) calc
skip_Xloc	Bool	False	Skip X_loc calc (for RPA)
calc_only_chiloc	Bool	False	Calculate only chi_loc but no X_loc (for SCL, rRPA). Do not activate skip_Xloc when using this option.
use_temp_file	Bool	False	Whether or not temporary file is used in computing X0_q. This option will reduce the memory footprints.
X0q_qpoints_saved	String	quadrant	Specifies for which q points X0q are saved in a HDF file. quadrant or path to a q_path.dat file.
h5_compression	String	gzip	Compression algorithm for HDF5 output
h5_compression_opts	Integer	4	Compression level of gzip for HDF5 output