libint2-python
Python bindings for libint2 - a high-performance library for computing molecular integrals.
Installation
Install via pip:
pip install libint2
This installs the pre-compiled binary wheel which includes the libint2 library and standard basis sets.
Usage
import libint2
import numpy as np
# Initialize library
print(f"Using libint2 version: {libint2.LIBINT_VERSION}")
print(f"Max angular momentum: {libint2.MAX_AM}")
# Create a shell
# Shell(L, primitives, center)
s = libint2.Shell(0, [(1.0, 1.0)], [0.0, 0.0, 0.0])
# Compute overlap integrals
engine = libint2.overlap()
result = engine.compute(s, s)
print(f"Overlap: {result[0]}")
# Load a basis set
atoms = [
libint2.Atom(8, [0.0, 0.0, 0.0]), # O
libint2.Atom(1, [0.0, -0.757, 0.587]), # H
libint2.Atom(1, [0.0, 0.757, 0.587]) # H
]
basis = libint2.BasisSet("sto-3g", atoms)
print(f"Number of basis functions: {basis.nbf}")
Features
- Pre-compiled Wheels: Available for Linux (x86_64) and macOS (x86_64, ARM64)
- Bundled Basis Sets: Includes standard basis sets (STO-3G, cc-pVDZ, etc.)
- NumPy Integration: Returns integrals as NumPy arrays
License
LGPL-3.0-or-later
1 maintainer
Metadata
1 maintainer
Release files for libint2 2.12.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
Total release size: 388.9 MB
Release files / libint2-2.12.0-cp314-cp314-manylinux_2_34_x86_64.whl
| Download URL | libint2-2.12.0-cp314-cp314-manylinux_2_34_x86_64.whl |
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| Size | 24.6 MB |
| Tags | CPython 3.14 Linux glibc 2.34+ x86-64 |
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