OpenFF Recharge documentation

openff-recharge

openff.recharge.esp.qcresults.reconstruct_density

openff.recharge.esp.qcresults.reconstruct_density(wavefunction: qcelemental.models.results.WavefunctionProperties, n_alpha: int) → ndarray

Reconstructs a density matrix from a QCFractal wavefunction, making sure to order the entries in the ordering that psi4 expects (e.g. spherical, cartesian).

Parameters

• wavefunction – The wavefunction return by QCFractal.

• n_alpha – The number of alpha electrons in the computation.

Return type

The reconstructed density.