https://github.com/pyscf/naive-hci

A naive implementation of heat-bath selected CI
https://github.com/pyscf/naive-hci

Last synced: about 2 months ago
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A naive implementation of heat-bath selected CI

• Host: GitHub
• URL: https://github.com/pyscf/naive-hci
• Owner: pyscf
• License: apache-2.0
• Created: 2021-02-27T21:42:37.000Z (over 3 years ago)
• Default Branch: master
• Last Pushed: 2022-04-25T22:35:32.000Z (over 2 years ago)
• Last Synced: 2024-06-29T13:32:07.236Z (3 months ago)
• Language: C
• Size: 55.7 KB
• Stars: 6
• Watchers: 8
• Forks: 3
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
HCI module for PySCF

====================

2021-02-23

* Version 0.1

Install

-------

* Install to python site-packages folder

```

pip install git+https://github.com/pyscf/naive-hci

```

* Install in a custom folder for development

```

git clone https://github.com/pyscf/naive-hci /home/abc/local/path

# Set pyscf extended module path

echo 'export PYSCF_EXT_PATH=/home/abc/local/path:$PYSCF_EXT_PATH' >> ~/.bashrc

```

You can find more details of extended modules in the document

[extension modules](http://pyscf.org/pyscf/install.html#extension-modules)