[PRE REVIEW]: Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constraints

[editorialbot]

Submitting author: !--author-handle-->@moritzleucke<!--end-author-handle-- (Moritz Leucke) Repository: https://github.com/nomad-coe/greenX Branch with paper.md (empty if default branch): joss_analyticcontinuation Version: v1.0 Editor: Pending Reviewers: Pending Managing EiC: Arfon Smith

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[arfon]

Note from the submitting author copied here:

This submission presents the Analytic Continuation component, an independent part of the GreenX software suite. The scope of this publication is the analytic continuation of complex-valued functions using Padé approximants, with a Fortran API. The primary application of this component is in electronic structure methods, though it is broadly applicable across fields requiring analytic continuation. A previous JOSS publication covered the TimeFrequency component, which provides minimax Time-Frequency Grids for the random phase approximation and GW methods. This new submission about the Analytic Continuation component expands the functionality of GreenX without overlap with the previously published work.

[editorialbot]

Software report:

github.com/AlDanial/cloc v 1.90  T=0.54 s (668.4 files/s, 482047.1 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
Fortran 90                     147          21758          55736         106671
make                            56           2301           1393          35761
SVG                              6              1            129          17170
m4                              10            457              1           2614
C++                             16            467           1313           2032
C/C++ Header                    19            474            610           1393
C                               14            252            677           1292
TeX                              3             43              0           1278
Markdown                        27            382              0           1183
CMake                           22            237            368           1032
Python                          23            350            344            837
Perl                             1            276            368            806
CSS                              1            115             46            164
Bourne Shell                     3             34             48            155
Fortran 77                       4              3            114            105
Nix                              1             18              2             93
YAML                             4             14             10             85
HTML                             3              7              0             53
Sass                             1              2              0              6
TOML                             1              0              0              3
-------------------------------------------------------------------------------
SUM:                           362          27191          61159         172733
-------------------------------------------------------------------------------

Commit count by author:

    77  Panadestein
    75  Maryam
    54  moritzleucke
    41  Jan Wilhelm
    38  Dorothea Golze
    28  martirm
    27  mazizi
    24  Francisco Delesma
    21  gonzex
    19  Alex Buccheri
    12  dgolze
     9  Francisco A Delesma
     8  Minye Zhang
     8  trunk
     7  Moritz Leucke
     7  ekinesme
     5  gonze
     2  manoarphy
     1  Arfon Smith
     1  Ramón L. Panadés-Barrueta
     1  fdelesma
     1  gmatteo

[editorialbot]

Paper file info:

📄 Wordcount for paper.md is 1327

✅ The paper includes a Statement of need section

[editorialbot]

License info:

✅ License found: Apache License 2.0 (Valid open source OSI approved license)

[editorialbot]

Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

✅ OK DOIs

- 10.1021/acs.jctc.3c00555 is OK
- 10.1093/imamat/25.3.267 is OK
- 10.1103/PhysRevB.61.5147 is OK
- 10.1145/3594252.3594254 is OK
- 10.1038/s41592-019-0686-2 is OK
- 10.32614/CRAN.package.Pade is OK

🟡 SKIP DOIs

- No DOI given, and none found for title: GW 100: Benchmarking G0W0 for molecular systems
- No DOI given, and none found for title: Cubic scaling GW: Towards fast quasiparticle calcu...
- No DOI given, and none found for title: Tetrahedron integration method for strongly varyin...
- No DOI given, and none found for title: First-principles T-matrix theory with application ...
- No DOI given, and none found for title: Resolution-of-identity approach to Hartree–Fock, h...
- No DOI given, and none found for title: Periodic GW calculations in the Gaussian and plane...
- No DOI given, and none found for title: Low-order scaling g 0 w 0 by pair atomic density f...
- No DOI given, and none found for title: Efficient O (N) integration for all-electron elect...
- No DOI given, and none found for title: Space-time method for ab initio calculations of se...
- No DOI given, and none found for title: GNU MP 6.0 Multiple precision arithmetic library
- No DOI given, and none found for title: The Calculus Of Finite Differences
- No DOI given, and none found for title: Essentials of Padé approximants
- No DOI given, and none found for title: Numerical recipes 3rd edition: The art of scientif...
- No DOI given, and none found for title: Validation of the GreenX library time-frequency co...
- No DOI given, and none found for title: Analytic continuation and supersymmetry
- No DOI given, and none found for title: Real-time time-dependent electronic structure theo...
- No DOI given, and none found for title: On the analytic continuation of solutions to nonli...

❌ MISSING DOIs

- 10.1021/acs.jpclett.7b02740.s001 may be a valid DOI for title: Toward GW calculations on thousands of atoms
- 10.1021/acs.jctc.9b01235.s001 may be a valid DOI for title: Robust analytic-continuation approach to many-body...
- 10.1021/acs.jpclett.0c03362.s001 may be a valid DOI for title: Molecular electron affinities using the generalize...
- 10.1021/acs.jctc.2c00647.s002 may be a valid DOI for title: Modeling nonresonant X-ray emission of second-and ...
- 10.1016/j.cpc.2009.07.007 may be a valid DOI for title: ABINIT: First-principles approach to material and ...
- 10.1021/acs.jctc.6b00380.s001 may be a valid DOI for title: GW in the Gaussian and plane waves scheme with app...
- 10.1021/acs.jctc.0c01282.s001 may be a valid DOI for title: Low-scaling GW with benchmark accuracy and applica...
- 10.3389/fchem.2021.736591 may be a valid DOI for title: Low-order scaling quasiparticle self-consistent GW...
- 10.1063/5.0007045 may be a valid DOI for title: CP2K: An electronic structure and molecular dynami...
- 10.1103/physrev.139.a796 may be a valid DOI for title: New method for calculating the one-particle Green’...
- 10.3389/fchem.2019.00377 may be a valid DOI for title: The GW compendium: A practical guide to theoretica...
- 10.21105/joss.05570 may be a valid DOI for title: Time-frequency component of the GreenX library: mi...
- 10.1021/acs.jctc.1c00101.s001 may be a valid DOI for title: Cubic-scaling all-electron GW calculations with a ...
- 10.1021/acs.jctc.3c01230.s001 may be a valid DOI for title: Low-scaling GW algorithm applied to twisted transi...
- 10.1021/acs.jctc.3c00512.s002 may be a valid DOI for title: Two-component GW calculations: Cubic scaling imple...
- 10.1021/acs.jctc.1c00308.s001 may be a valid DOI for title: GW100: A slater-type orbital perspective
- 10.1063/1.5051250 may be a valid DOI for title: Efficient calculation of (resonance) Raman spectra...
- 10.2307/2345397 may be a valid DOI for title: Interpolationsrechnung
- 10.1007/bf00655090 may be a valid DOI for title: Solving the Eliashberg equations by means of N-poi...
- 10.3842/umzh.v74i4.7349 may be a valid DOI for title: Numerical continued fraction interpolation
- 10.1063/5.0160265 may be a valid DOI for title: Robust relativistic many-body Green’s function bas...
- 10.1016/0168-9274(83)90005-3 may be a valid DOI for title: Instability and modification of Thiele interpolati...
- 10.1017/cbo9780511759550.015 may be a valid DOI for title: Numerical stability in evaluating continued fracti...
- 10.1103/physrevb.93.075104 may be a valid DOI for title: Analytic continuation by averaging Padé approximan...
- 10.1137/0506072 may be a valid DOI for title: On the error in the Padé approximants for a form o...
- 10.1007/978-3-540-74690-4_10 may be a valid DOI for title: Estimation of poles of zeta function in learning t...
- 10.1021/acs.jctc.6b00511.s001 may be a valid DOI for title: Accelerated broadband spectra using transition dip...
- Entry without DOI or title found
- Entry without DOI or title found
- Entry without DOI or title found
- Entry without DOI or title found
- Entry without DOI or title found

❌ INVALID DOIs

- None

[editorialbot]

:point_right::page_facing_up: Download article proof :page_facing_up: View article proof on GitHub :page_facing_up: :point_left:

[arfon]

@moritzleucke – thanks for your note on the submission form. Could you please link directly to the areas of the codebase that are new here (i.e., should be reviewed as a new contribution)?

Additionally, we're currently managing a large backlog of submissions and the editor most appropriate for your area is already rather busy.

For now, we will need to waitlist this paper and process it as the queue reduces. Thanks for your patience!

[moritzleucke]

Dear @arfon,

Thank you for reaching out. The new addition to the codebase is the entire folder "GX-AnalyticContinuation" (https://github.com/nomad-coe/greenX/tree/main/GX-AnalyticContinuation) within the GreenX repository. This folder contains the analytic continuation component, which is the focus of the newly submitted paper.

It has no overlap with the time-frequency component in the folder "GX-TimeFrequency", that was published in a previous joss paper (https://doi.org/10.21105/joss.05570).

Best, Moritz Leucke

[moritzleucke]

Thank you for the opportunity to suggest potential reviewers for the submission. Here is a list of possible reviewers, including both those associated with JOSS and those who are not:

Potential reviewers already associated with JOSS:	Name	GitHub Username
Xu He	mailhexu
Dario A. Leon	DarioALeonValido

Potential Reviewers not currently associated with JOSS:	Name	GitHub Username	Email
Fabien Bruneval	bruneval	fabien.bruneval@cea.fr
Sergei Iskakov	iskakoff	siskakov@umich.edu
Daniel Mejia-Rodriguez	dmejiar	daniel.mejia@pnnl.gov
Kenneth Lopata	klopata	klopata@lsu.edu