# 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.
### Installation
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)
ccsd.kernel()
```
### Code generation
The models implemented are generated algorithmically from expressions over second quantized operators. Expressions are generated using [`qwick`](https://github.com/obackhouse/qwick) and [`pdaggerq`](https://github.com/edeprince3/pdaggerq) with optimisation of common subexpressions and contraction order achieved using [`drudge`](https://github.com/tschijnmo/drudge) and [`gristmill`](https://github.com/tschijnmo/gristmill).
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": "",
"name": "ebcc",
"maintainer": "",
"docs_url": null,
"requires_python": ">=3.7",
"maintainer_email": "",
"keywords": "quantum,chemistry,electronic,structure,coupled,cluster,electron,boson,ccsd",
"author": "",
"author_email": "",
"download_url": "https://files.pythonhosted.org/packages/d2/f7/98f99269c74305af9bebd86a0c9c7b3cd4f4fbf33b223bd1f13b110e0ff7/ebcc-1.4.3.tar.gz",
"platform": null,
"description": "# ebcc: Coupled cluster calculations on electron-boson systems\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\n### Installation\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)\nccsd.kernel()\n```\n\n### Code generation\n\nThe models implemented are generated algorithmically from expressions over second quantized operators. Expressions are generated using [`qwick`](https://github.com/obackhouse/qwick) and [`pdaggerq`](https://github.com/edeprince3/pdaggerq) with optimisation of common subexpressions and contraction order achieved using [`drudge`](https://github.com/tschijnmo/drudge) and [`gristmill`](https://github.com/tschijnmo/gristmill).\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": "",
"summary": "Coupled cluster calculations on electron-boson systems",
"version": "1.4.3",
"project_urls": null,
"split_keywords": [
"quantum",
"chemistry",
"electronic",
"structure",
"coupled",
"cluster",
"electron",
"boson",
"ccsd"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "aebd67acabc50940bbee92908626d97bd2f8ca44f28f1b108ab029db423b928d",
"md5": "0f88f2c8fff82ad6c5405ee1c82a0eff",
"sha256": "51affa52a0acc29e4a8e6a2933b2daaabe07ca197919f81b201702d8dee4c9f4"
},
"downloads": -1,
"filename": "ebcc-1.4.3-py3-none-any.whl",
"has_sig": false,
"md5_digest": "0f88f2c8fff82ad6c5405ee1c82a0eff",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": ">=3.7",
"size": 784422,
"upload_time": "2024-02-12T17:03:44",
"upload_time_iso_8601": "2024-02-12T17:03:44.610221Z",
"url": "https://files.pythonhosted.org/packages/ae/bd/67acabc50940bbee92908626d97bd2f8ca44f28f1b108ab029db423b928d/ebcc-1.4.3-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "d2f798f99269c74305af9bebd86a0c9c7b3cd4f4fbf33b223bd1f13b110e0ff7",
"md5": "b41482943692c16376c6e509ed2b6135",
"sha256": "4deb7b83af12fcc0ae482e20edd16820a37d728224c83e45e7f9f0bda50c72b2"
},
"downloads": -1,
"filename": "ebcc-1.4.3.tar.gz",
"has_sig": false,
"md5_digest": "b41482943692c16376c6e509ed2b6135",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.7",
"size": 722657,
"upload_time": "2024-02-12T17:03:46",
"upload_time_iso_8601": "2024-02-12T17:03:46.596380Z",
"url": "https://files.pythonhosted.org/packages/d2/f7/98f99269c74305af9bebd86a0c9c7b3cd4f4fbf33b223bd1f13b110e0ff7/ebcc-1.4.3.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-02-12 17:03:46",
"github": false,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"lcname": "ebcc"
}
JSON