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