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DCore Developers committed Sep 25, 2024
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2 changes: 1 addition & 1 deletion master/.buildinfo
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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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Expand Up @@ -29,13 +29,18 @@ move_double{bool} = True
[control]
max_step = 8

[tool]
[post.spectrum]
broadening = 0.1
nk_line = 50
nnode = 5
knode=[(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0),(R,0.5,0.5,0.5)]

[post.anacont]
omega_max =2.0
omega_min =-2.0
Nomega = 400

[post.anacont.pade]
iomega_max = 5.0

[post.check]
omega_check = 30.0
omega_pade = 5.0
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Expand Up @@ -29,13 +29,18 @@ move_double{bool} = True
[control]
max_step = 8

[tool]
[post.spectrum]
broadening = 0.1
nk_line = 50
nnode = 6
knode=[(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0),(R,0.5,0.5,0.5),(X,0.5,0.0,0.0),]

[post.anacont]
omega_max =2.0
omega_min =-2.0
Nomega = 400

[post.anacont.pade]
iomega_max = 6.0

[post.check]
omega_check = 30.0
omega_pade = 6.0
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Expand Up @@ -25,10 +25,12 @@ sigma_mix = 0.5
time_reversal = True
converge_tol = 1e-5

[tool]
[post.spectrum]
broadening = 0.4
knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
nk_line = 100

[post.anacont]
omega_max =6.0
omega_min =-5.0
Nomega = 400
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Expand Up @@ -29,7 +29,7 @@ max_step = 20
sigma_mix = 0.5
time_reversal = True

[tool]
[post.spectrum]
broadening = 0.0
knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
nk_line = 100
Expand All @@ -41,6 +41,8 @@ nk_line = 100
nk0_mesh = 100
nk1_mesh = 100
nk2_mesh = 4

[post.anacont]
omega_max = 1.0
omega_min = -1.0
Nomega = 3
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Expand Up @@ -24,7 +24,7 @@ max_step = 40
sigma_mix = 1.0
restart = False

[tool]
[post.anacont]
omega_max = 15.0
omega_min =-15.0
Nomega = 100
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Expand Up @@ -29,13 +29,18 @@ move_double{bool} = True
[control]
max_step = 8

[tool]
[post.spectrum]
broadening = 0.1
nk_line = 50
nnode = 5
knode=[(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0),(R,0.5,0.5,0.5)]

[post.anacont]
omega_max =2.0
omega_min =-2.0
Nomega = 400

[post.anacont.pade]
iomega_max = 5.0

[post.check]
omega_check = 30.0
omega_pade = 5.0
47 changes: 47 additions & 0 deletions 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

[system]
T = 0.1
n_iw = 1000
fix_mu = True
mu = 2.0

[impurity_solver]
name = pomerol
exec_path{str} = pomerol2dcore
n_bath{int} = 3
fit_gtol{float} = 1e-6

[control]
max_step = 100
sigma_mix = 0.5
time_reversal = true
converge_tol = 1e-5

[post.anacont]
solver = spm
show_result = false
save_result = true
omega_max = 6.0
omega_min = -6.0
Nomega = 401

[post.anacont.spm]
n_matsubara = 1000
n_tau = 101
n_tail = 5
n_sv = 30
lambda = 1e-5
solver = ECOS

[post.anacont.spm.solver]
max_iters{int} = 100
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Expand Up @@ -26,10 +26,19 @@ max_step = 100
sigma_mix = 0.5
converge_tol = 1e-5

[tool]
knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
nk_line = 100
[post.anacont]
solver = pade
omega_max = 6.0
omega_min = -6.0
Nomega = 401

[post.anacont.pade]
n_min = 20
n_max = 1000
iomega_max = 1e+20
eta = 0.1

[post.spectrum]
knode = [(G,0,0,0),(X,0.5,0,0),(M,0.5,0.5,0),(G,0,0,0)]
nk_line = 100
broadening = 0.4
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Expand Up @@ -31,10 +31,19 @@ max_step = 20
sigma_mix = 0.5
time_reversal = True

[tool]
broadening = 0.0
knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
nk_line = 100
[post.anacont]
solver = pade
omega_max = 6.0
omega_min = -6.0
Nomega = 401

[post.anacont.pade]
n_min = 20
n_max = 1000
iomega_max = 1e+20
eta = 0.1

[post.spectrum]
knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
nk_line = 100
broadening = 0.0
39 changes: 39 additions & 0 deletions 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

[system]
T = 0.1
n_iw = 1000
fix_mu = True
mu = 2.0

[impurity_solver]
name = pomerol
exec_path{str} = pomerol2dcore
n_bath{int} = 3
fit_gtol{float} = 1e-6

[control]
max_step = 100
sigma_mix = 0.5
time_reversal = true
converge_tol = 1e-5

[post.anacont]
solver = pade
show_result = false
save_result = true
omega_max = 6.0
omega_min = -6.0
Nomega = 401

[post.anacont.pade]
eta = 0.1
11 changes: 8 additions & 3 deletions master/_downloads/c64f73d0e3b58daa5cfb6f9b75b04860/srvo3.ini
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Expand Up @@ -28,13 +28,18 @@ max_step = 12
time_reversal = True
sigma_mix = 0.8

[tool]
[post.spectrum]
broadening = 0.1
nk_line = 50
nnode = 5
knode=[(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0),(R,0.5,0.5,0.5)]

[post.anacont]
omega_max =2.0
omega_min =-2.0
Nomega = 400

[post.anacont.pade]
iomega_max = 2.0

[post.check]
omega_check = 30.0
omega_pade = 2.0
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Expand Up @@ -30,11 +30,13 @@ max_step = 30
sigma_mix = 0.5
initial_static_self_energy = {0: 'init_se_up.txt', 1: 'init_se_down.txt'}

[tool]
[post.spectrum]
broadening = 0.0
knode = [(G,0.0,0.0,0.0),(X,0.5,0.0,0.0),(M,0.5,0.5,0.0),(G,0.0,0.0,0.0)]
# knode = [(G,0,0,0),(X,1,0,0),(M,1,1,0),(G,0,0,0)]
nk_line = 100

[post.anacont]
omega_max = 6.0
omega_min = -6.0
Nomega = 401
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8 changes: 7 additions & 1 deletion master/_sources/about.rst.txt
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Expand Up @@ -49,7 +49,8 @@ Authors & Quotation

**Developers**:

- ver. 2.0

- ver. 2.0-

H. Shinaoka, J. Otsuki, K. Yoshimi, M. Kawamura, N. Takemori, Y. Motoyama

Expand All @@ -60,6 +61,7 @@ Authors & Quotation
H. Shinaoka, J. Otsuki, K. Yoshimi, M. Kawamura, T. Kato

**Related papers**:

This package depends on TRIQS libraries and applications.
Please cite relevant papers for these original libraries.

Expand All @@ -75,6 +77,10 @@ In addition to the above two libraries, you may use impurity solvers listed belo

For some of them, they provide a BibTeX entry for each paper in the above cites.

When you use the SpM method for analytic continuation, please cite the following paper:

* `Junya Otsuki, Masayuki Ohzeki, Hiroshi Shinaoka, and Kazuyoshi Yoshimi, Phys. Rev. E 95, 061302(R) (2017) <https://journals.aps.org/pre/abstract/10.1103/PhysRevE.95.061302>`_

GitHub repository
-----------------

Expand Down
19 changes: 19 additions & 0 deletions master/_sources/analytic_continuation.rst.txt
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Analytic continuation
=====================

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.

.. toctree::
:maxdepth: 1

analytic_continuation/pade
analytic_continuation/spm


Users can also use external codes for the analytic continuation.

.. toctree::
:maxdepth: 1

analytic_continuation/external_code
55 changes: 55 additions & 0 deletions master/_sources/analytic_continuation/external_code.rst.txt
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How to use an external AC code
===============================

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``.

Input file: ``seedname_sigma_iw.npz``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

``seedname_sigma_iw.npz`` is a NumPy binary file, so you can load it with ``numpy.load`` function.

.. 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:

.. csv-table::
:header: Key, Type, Description
:widths: 5, 10, 20

"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"

Here, "#" is 0, 1, 2, ... .

"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.

"hartree\_fock#" is a Hartree-Fock term of "#"-th inequivalent shell, :math:`H^\text{f}`.

.. 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.

Output file: ``post/sigma_w.npz``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

The output file, ``post/sigma_w.npz``, is also a NumPy binary file storing one dictionary with the following keys:

.. csv-table::
:header: Key, Type, Description
:widths: 5, 10, 20

"omega", array of real, "frequency"
"data#", array of complex, "Self-energy of #-th inequivalent shell"

Here, "#" is 0, 1, 2, ... .

"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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