Point-group symmetry tools on the PySCF atomic-orbital basis
Project description
pgsym
Point group symmetry tools for use alongside PySCF.
Installation
pip install -e .
For development (test dependencies plus the geometry-optimiser backend used by
sym_optimize):
pip install -e .[all]
Usage
from pyscf import gto
from pgsym import PointGroup, SymmetryDetection
mol = gto.M(atom="O 0 0 0.117; H 0 0.757 -0.469; H 0 -0.757 -0.469", basis="sto-3g")
pg = PointGroup.C2v(mol) # or: SymmetryDetection(mol).point_group
See docs/manual.pdf for the full API and worked examples.
Testing
pytest
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