calc_Iq_scl

calc_Iq_scl.py [-h] [--verbose] input_file

Description

calc_Iq_scl.py is a script for calculating the q-dependent interactions and susceptibility based on the SCL formula. For the detailed method, see Strong-coupling limit formula (SCL).

Positional Arguments

input_file

Input config file. The parameters below should be given in [SCL] block.

Mandatory parameters:

  • E_plus : (float) Excitation energy from n-particle state to (n+1)-particle states.

  • E_minus: (float) Excitation energy from n-particle state to (n-1)-particle states.

Optional parameters:

  • input: (string) HDF5 file containing input data. Default is “dmft_bse.h5”.

  • output: (string) HDF5 file in which output data will be stored. Default is “dmft_bse.out.h5”.

  • iw_cutoff: (int) Number of Matsubara frequencies used in the summation. Default is 0 (no cutoff).

  • wb: (int) Bosonic Matsubara frequency. Default is 0 (static component).

  • verbose: (bool) Verbose output. Default is False.

Options

-h, –help

Show this help message and exit.

–verbose

Enable verbose output for detailed logs during execution.

Example

Basic usage:

$ calc_Iq_scl.py scl_2pole.in

Example of the input file scl_2pole.in:

[SCL]
E_plus = 4.0
E_minus = 4.0

# input = dmft_bse.h5
# output = dmft_bse.out.h5
# iw_cutoff = 20
# wb = 0
# verbose = True

The input file dmft_bse.h5 should contain the following data:

$ h5ls dmft_bse.h5/bse/input
X0_loc                   Group
X0_q                     Group
chi_loc_in               Group

Example of the standard output:

$ calc_Iq_scl.py scl_2pole.in
Namespace(input_file="scl_2pole.in", verbose=False)

Read file 'scl_2pole.in'
input      = dmft_bse.h5
output     = dmft_bse.out.h5
E_plus     = 4.0
E_minus    = 4.0
iw_cutoff  = 0
wb         = 0
verbose    = False

Load data from 'dmft_bse.h5'
beta = 2.0
inner_name: [b'0-0']
block_name: [b'0-up-0-up', b'0-up-0-down', b'0-down-0-up', b'0-down-0-down']

Load 'chi_loc'
'chi_loc_in' found

Eigenvalues of chi_loc
0: 0.9996646498695337
1: 0.9996646498695336
2: 0.9996646498695334
3: 0.0003353501304669271

Load 'X0_loc'
n_iw = 400
iw_max = 626.7477343911637

55 data of 'X0_q' found
Compute 'I_q_scl' and 'chi_q_scl' (existing data are overwritten)

Results are saved to 'dmft_bse.out.h5'

Start q-loop
End q-loop

The generated output file dmft_bse.out.h5 contain data as follows:

$ h5ls dmft_bse.out.h5/bse/output
I_q_scl                  Group
chi_loc                  Group
chi_q_scl                Group