ebcc
Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
Science Score: 44.0%
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○Scientific vocabulary similarity
Low similarity (13.6%) to scientific vocabulary
Repository
Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
Basic Info
- Host: GitHub
- Owner: BoothGroup
- License: mit
- Language: Python
- Default Branch: master
- Homepage: https://boothgroup.github.io/ebcc/
- Size: 24.8 MB
Statistics
- Stars: 12
- Watchers: 3
- Forks: 2
- Open Issues: 6
- Releases: 16
Metadata Files
README.md
ebcc: Coupled cluster calculations on electron-boson systems
The ebcc package implements various coupled cluster (CC) models for both purely electronic and coupled electron-boson models, with a focus on generality and model extensibility.
For a summary of the implemented models, see the FEATURES.md file.
Installation
From PyPI:
bash
pip install ebcc
From source:
bash
git clone https://github.com/BoothGroup/ebcc
pip install .
Usage
The implemented models are built upon the mean-field objects of pyscf:
python
from pyscf import gto, scf
from ebcc import EBCC
mol = gto.M(atom="H 0 0 0; H 0 0 1", basis="cc-pvdz")
mf = scf.RHF(mol)
mf.kernel()
ccsd = EBCC(mf, ansatz="CCSD")
ccsd.kernel()
Many ansatzes for both fermionic and electron-boson coupled cluster calculations are available. For more details see the tutorials and examples directories.
Backends
By default, the tensor backend uses numpy for all array classes and contraction routines.
A number of alternative backends are supported, offering varied frameworks such as parallelism, GPU acceleration, and automatic differentation.
For more details, see the corresponding tutorial.
Additionally, mixed precision calculations are supported, which is also detailed in the following tutorial.
Code generation
The models implemented are generated algorithmically from expressions over second quantized operators. The scripts for generating these models are found in the codegen directory on the bootstrap branch.
User-inputted models should operate seamlessly with the solvers by adding files under ebcc/codegen, so long as they satisfy the interface.
Owner
- Name: BoothGroup
- Login: BoothGroup
- Kind: organization
- Repositories: 6
- Profile: https://github.com/BoothGroup
Citation (CITATION.cff)
cff-version: 1.2.0 message: "If you use this software, please cite is as below." authors: - family-names: Backhouse given-names: Oliver J. - family-names: Scott given-names: Charles J. C. - family-names: Booth given-names: George H. title: "ebcc: Coupled cluster calculations on electron-boson systems" version: 1.6.1 date-released: 2024-12-03 url: "https://github.com/BoothGroup/ebcc"
GitHub Events
Total
- Create event: 18
- Issues event: 3
- Release event: 4
- Watch event: 1
- Delete event: 17
- Issue comment event: 20
- Push event: 112
- Pull request event: 31
Last Year
- Create event: 18
- Issues event: 3
- Release event: 4
- Watch event: 1
- Delete event: 17
- Issue comment event: 20
- Push event: 112
- Pull request event: 31
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 15
- Total pull requests: 85
- Average time to close issues: 3 months
- Average time to close pull requests: 13 days
- Total issue authors: 5
- Total pull request authors: 2
- Average comments per issue: 3.0
- Average comments per pull request: 0.81
- Merged pull requests: 81
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 24
- Average time to close issues: about 2 hours
- Average time to close pull requests: 1 day
- Issue authors: 2
- Pull request authors: 1
- Average comments per issue: 1.0
- Average comments per pull request: 1.17
- Merged pull requests: 21
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- obackhouse (6)
- vvp-nsk (5)
- ankit76 (1)
- Physfock (1)
Pull Request Authors
- obackhouse (123)
- cjcscott (1)
Top Labels
Issue Labels
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Dependencies
- actions/checkout v2 composite
- actions/setup-python v2 composite
- codecov/codecov-action v3 composite
- numpy >=1.19.0
- pyscf >=2.0.0