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# Sphinx build info version 1 | ||
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. | ||
config: b2bb6b0d30f2e0f173a6fbba9257a45e | ||
config: c2acb02f0899c5d6ed6eb4556cc31332 | ||
tags: 645f666f9bcd5a90fca523b33c5a78b7 |
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47 changes: 47 additions & 0 deletions
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master/_downloads/91e34cddf4f76571df423bc78a2284ca/spm.ini
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[model] | ||
seedname = square | ||
lattice = square | ||
norb = 1 | ||
nelec = 1.0 | ||
t = -1.0 | ||
kanamori = [(4.0, 0.0, 0.0)] | ||
nk0 = 8 | ||
nk1 = 8 | ||
nk2 = 1 | ||
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[system] | ||
T = 0.1 | ||
n_iw = 1000 | ||
fix_mu = True | ||
mu = 2.0 | ||
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[impurity_solver] | ||
name = pomerol | ||
exec_path{str} = pomerol2dcore | ||
n_bath{int} = 3 | ||
fit_gtol{float} = 1e-6 | ||
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[control] | ||
max_step = 100 | ||
sigma_mix = 0.5 | ||
time_reversal = true | ||
converge_tol = 1e-5 | ||
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[post.anacont] | ||
solver = spm | ||
show_result = false | ||
save_result = true | ||
omega_max = 6.0 | ||
omega_min = -6.0 | ||
Nomega = 401 | ||
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[post.anacont.spm] | ||
n_matsubara = 1000 | ||
n_tau = 101 | ||
n_tail = 5 | ||
n_sv = 30 | ||
lambda = 1e-5 | ||
solver = ECOS | ||
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[post.anacont.spm.solver] | ||
max_iters{int} = 100 |
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39 changes: 39 additions & 0 deletions
39
master/_downloads/b65e337248cde4f14fd64ddc46ce10df/pade.ini
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[model] | ||
seedname = square | ||
lattice = square | ||
norb = 1 | ||
nelec = 1.0 | ||
t = -1.0 | ||
kanamori = [(4.0, 0.0, 0.0)] | ||
nk0 = 8 | ||
nk1 = 8 | ||
nk2 = 1 | ||
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||
[system] | ||
T = 0.1 | ||
n_iw = 1000 | ||
fix_mu = True | ||
mu = 2.0 | ||
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[impurity_solver] | ||
name = pomerol | ||
exec_path{str} = pomerol2dcore | ||
n_bath{int} = 3 | ||
fit_gtol{float} = 1e-6 | ||
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[control] | ||
max_step = 100 | ||
sigma_mix = 0.5 | ||
time_reversal = true | ||
converge_tol = 1e-5 | ||
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||
[post.anacont] | ||
solver = pade | ||
show_result = false | ||
save_result = true | ||
omega_max = 6.0 | ||
omega_min = -6.0 | ||
Nomega = 401 | ||
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[post.anacont.pade] | ||
eta = 0.1 |
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Analytic continuation | ||
===================== | ||
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The analytic continuation is a method to obtain the real-frequency Green's function from the imaginary-frequency Green's function. | ||
The program ``dcore_anacont`` performs the analytic continuation with the Pade approximation and the sparse-modeling method. | ||
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.. toctree:: | ||
:maxdepth: 1 | ||
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analytic_continuation/pade | ||
analytic_continuation/spm | ||
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Users can also use external codes for the analytic continuation. | ||
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.. toctree:: | ||
:maxdepth: 1 | ||
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analytic_continuation/external_code |
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master/_sources/analytic_continuation/external_code.rst.txt
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How to use an external AC code | ||
=============================== | ||
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You can use an external code to perform AC of the self-energy from the Matsubara frequency to the real frequency. | ||
The only thing the code needs to do is to write the self-energy in the real frequency as a NumPy binary file, ``post/sigma_w.npz`` | ||
from the Matsubara frequency self-energy stored in ``seedname_sigma_iw.npz``. | ||
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Input file: ``seedname_sigma_iw.npz`` | ||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | ||
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``seedname_sigma_iw.npz`` is a NumPy binary file, so you can load it with ``numpy.load`` function. | ||
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.. code-block:: python3 | ||
import numpy as np | ||
npz = np.load("./seedname_sigma_iw.npz") | ||
The returned object, ``npz``, is a dictionary. The keys are as follows: | ||
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.. csv-table:: | ||
:header: Key, Type, Description | ||
:widths: 5, 10, 20 | ||
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"beta", float, "Inverse temperature" | ||
"iwn", array of complex, "Matsubara frequency" | ||
"data#", array of complex, "Self-energy of #-th inequivalent shell" | ||
"hartree\_fock#", array of complex, "Hartree-Fock term of #-th inequivalent shell" | ||
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Here, "#" is 0, 1, 2, ... . | ||
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"data#" is a :math:`N_{i\omega} \times N_\text{orb} \times N_\text{orb}` array, where :math:`N_{i\omega}` is the number of Matsubara frequencies, and :math:`N_\text{orb}` is the number of orbitals. | ||
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"hartree\_fock#" is a Hartree-Fock term of "#"-th inequivalent shell, :math:`H^\text{f}`. | ||
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.. math:: | ||
H^\text{f}_{ik} = \sum_{jl} U_{ijkl} \left\langle c^\dagger_j c_l \right\rangle | ||
The data format is a :math:`N_\text{orb} \times N_\text{orb}` array, where :math:`N_\text{orb}` is the number of orbitals. | ||
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Output file: ``post/sigma_w.npz`` | ||
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | ||
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The output file, ``post/sigma_w.npz``, is also a NumPy binary file storing one dictionary with the following keys: | ||
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.. csv-table:: | ||
:header: Key, Type, Description | ||
:widths: 5, 10, 20 | ||
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"omega", array of real, "frequency" | ||
"data#", array of complex, "Self-energy of #-th inequivalent shell" | ||
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Here, "#" is 0, 1, 2, ... . | ||
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"data#" is a :math:`N_{\omega} \times N_\text{orb} \times N_\text{orb}` array, where :math:`N_{\omega}` is the number of frequencies, and :math:`N_\text{orb}` is the number of orbitals. |
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