Pure Python Molecular Integral Library (PPMIL)
Documentation
Detailed documentation can be found at https://ifilot.github.io/ppmil/.
Purpose
Evaluate molecular integrals purely in Python, without the need of any compiled libraries.
Progress
Note that this project is still under development. Currently, the following molecular integrals are implemented:
- Overlap integrals
- Kinetic integrals
- Nuclear integrals
- Dipole integrals
- Two-electron integrals
And also the following geometric derivatives:
- Overlap derivatives
- Kinetic derivatives
- Nuclear derivatives
- Two-electron integrals
Documentation
Detailed documentation can be found at https://ifilot.github.io/ppmil/.
1 maintainer
Metadata
1 maintainer
Release files for ppmil 0.4.0
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Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ppmil-0.4.0-py3-none-any.whl | Python 3 | none | any | Details |
Release files / ppmil-0.4.0-py3-none-any.whl
| Download URL | ppmil-0.4.0-py3-none-any.whl |
|---|---|
| Size | 23.2 kB |
| Tags | Python 3 |
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