# ebcc: Coupled cluster calculations on electron-boson systems
[](https://github.com/BoothGroup/ebcc/actions?query=workflow%3ACI+branch%3Amaster)
[](https://codecov.io/gh/BoothGroup/ebcc)
[](https://badge.fury.io/py/ebcc)
[](https://opensource.org/licenses/MIT)
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](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`](https://github.com/pyscf/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.
### 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.
Raw data
{
"_id": null,
"home_page": null,
"name": "ebcc",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.9",
"maintainer_email": null,
"keywords": "quantum, chemistry, electronic, structure, coupled, cluster, electron, boson, ccsd",
"author": null,
"author_email": null,
"download_url": "https://files.pythonhosted.org/packages/61/55/b0931503bafe82ccccf390e009c63f9a4632c1a353d28c061ddeb9a651bf/ebcc-1.6.0.tar.gz",
"platform": null,
"description": "# ebcc: Coupled cluster calculations on electron-boson systems\n\n[](https://github.com/BoothGroup/ebcc/actions?query=workflow%3ACI+branch%3Amaster)\n[](https://codecov.io/gh/BoothGroup/ebcc)\n[](https://badge.fury.io/py/ebcc)\n[](https://opensource.org/licenses/MIT)\n\nThe `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.\n\nFor a summary of the implemented models, see the [FEATURES.md](FEATURES.md) file.\n\n### Installation\n\nFrom PyPI:\n\n```bash\npip install ebcc\n```\n\nFrom source:\n\n```bash\ngit clone https://github.com/BoothGroup/ebcc\npip install .\n```\n\n### Usage\n\nThe implemented models are built upon the mean-field objects of [`pyscf`](https://github.com/pyscf/pyscf):\n\n```python\nfrom pyscf import gto, scf\nfrom ebcc import EBCC\nmol = gto.M(atom=\"H 0 0 0; H 0 0 1\", basis=\"cc-pvdz\")\nmf = scf.RHF(mol)\nmf.kernel()\nccsd = EBCC(mf, ansatz=\"CCSD\")\nccsd.kernel()\n```\n\nMany ansatzes for both fermionic and electron-boson coupled cluster calculations are available. For more details see the `tutorials` and `examples` directories.\n\n### Code generation\n\nThe 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.\nUser-inputted models should operate seamlessly with the solvers by adding files under `ebcc/codegen`, so long as they satisfy the interface.\n",
"bugtrack_url": null,
"license": null,
"summary": "Coupled cluster calculations on electron-boson systems",
"version": "1.6.0",
"project_urls": null,
"split_keywords": [
"quantum",
" chemistry",
" electronic",
" structure",
" coupled",
" cluster",
" electron",
" boson",
" ccsd"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "d04ef726d21833ed9689165d2ed54cc19356749dd4f16537cf73d95d2301e00a",
"md5": "bd239825a6f57aaeab03f5df9ea789f9",
"sha256": "1ec88ee349c9493f6bdfda0d00c415b2cb4f4b2fc3934fd7576e3206d4e91f8f"
},
"downloads": -1,
"filename": "ebcc-1.6.0-py3-none-any.whl",
"has_sig": false,
"md5_digest": "bd239825a6f57aaeab03f5df9ea789f9",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.9",
"size": 5084,
"upload_time": "2024-12-03T22:32:08",
"upload_time_iso_8601": "2024-12-03T22:32:08.813297Z",
"url": "https://files.pythonhosted.org/packages/d0/4e/f726d21833ed9689165d2ed54cc19356749dd4f16537cf73d95d2301e00a/ebcc-1.6.0-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "6155b0931503bafe82ccccf390e009c63f9a4632c1a353d28c061ddeb9a651bf",
"md5": "5a7e7282751b7fc2d15b3677ae717767",
"sha256": "9f5dee51a7f4535b8ebaa487a1ea21a1d48462f3438517d8bdb26faeb3286c5c"
},
"downloads": -1,
"filename": "ebcc-1.6.0.tar.gz",
"has_sig": false,
"md5_digest": "5a7e7282751b7fc2d15b3677ae717767",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.9",
"size": 34389,
"upload_time": "2024-12-03T22:32:10",
"upload_time_iso_8601": "2024-12-03T22:32:10.673978Z",
"url": "https://files.pythonhosted.org/packages/61/55/b0931503bafe82ccccf390e009c63f9a4632c1a353d28c061ddeb9a651bf/ebcc-1.6.0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-12-03 22:32:10",
"github": false,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"lcname": "ebcc"
}
JSON