Data

Tools

Indexes

Applications

Experiments

Open Source Science

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions - Published in JOSS (2022)

https://gitlab.com/moerman1/fhi-cc4s

Science Score: 89.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 1 DOI reference(s) in JOSS metadata
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    2 of 2 committers (100.0%) from academic institutions
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software
Last synced: 4 months ago · JSON representation

Repository

This project constitutes the interface between the Fritz Haber Institute ab initio molecular simulations ([FHI-aims](https://fhi-aims.org/)) and the Coupled Cluster for Solids ([CC4S](https://manuals.cc4s.org/user-manual/index.html)) code developed by Felix Hummel and Andreas Grüneis at the TU Wien. The CC-aims interface is documented [here](https://moerman1.gitlab.io/fhi-cc4s/).

Basic Info
  • Host: gitlab.com
  • Owner: moerman1
  • License: mit
  • Default Branch: master
Statistics
  • Stars: 1
  • Forks: 0
  • Open Issues: 4
  • Releases: 0
Created almost 5 years ago

https://gitlab.com/moerman1/fhi-cc4s/blob/master/ 

# CC-aims

This project constitutes the interface between the Fritz Haber Institute ab initio molecular simulations (FHI-aims) 
and the 'Coupled Cluster for Solids' (CC4S) code developed by Felix Hummel and Adreas Grueneis at the TU Wien. 
While developed in connection to FHI-aims, `CC-aims` can be interface by any quantum chemistry software
that

* uses a localized basis sets (NAOs, GTOs, STOs etc.) and
* employs a "resolution of identity" scheme (RI-LVL, RI-V, RI-SVS...).

## Compilation

* `cd src`
* `make` or `make CONFIG=INTEL`

generates a static library (`libccaims.a`) and a shared library (`libccaims.so`)

## Documentation

Details about the theoretical basis of `CC-aims`, its application in conjunction with FHI-aims
and its API for other ab-initio codes, which want to interface to CC4S via CC-aims as well, 
can be found in [the documentation right here](https://moerman1.gitlab.io/fhi-cc4s).

In particular, if you have ideas how to improve CC-aims, please read first the [contributing guidelines](https://moerman1.gitlab.io/fhi-cc4s/contributing_guidelines/).

JOSS Publication

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Published
June 25, 2022
DOI
Volume 7, Issue 74, Page 4040
Authors
Evgeny Moerman
The NOMAD Laboratory at the Fritz Haber Institute of the Max Plank Society, Berlin, Germany
Felix Hummel
Institute for Theoretical Physics, TU Wien, Vienna, Austria
Andreas Grüneis
Institute for Theoretical Physics, TU Wien, Vienna, Austria
Andreas Irmler
Institute for Theoretical Physics, TU Wien, Vienna, Austria
Matthias Scheffler
The NOMAD Laboratory at the Fritz Haber Institute of the Max Plank Society, Berlin, Germany
Editor
Rachel Kurchin ORCID
Tags
Materials science Quantum chemistry High-performance Periodic Coupled Cluster
View PDF Review Thread Software Archive

Committers

Last synced: 4 months ago

All Time
  • Total Commits: 248
  • Total Committers: 2
  • Avg Commits per committer: 124.0
  • Development Distribution Score (DDS): 0.004
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Evgeny Moerman m****n@f****e 247
Sebastian Kokott k****t@f****e 1
Committer Domains (Top 20 + Academic)
fhi-berlin.mpg.de: 2

Issues and Pull Requests

Last synced: 4 months ago