psiresp.qcutils.QCWaveFunction

pydantic model psiresp.qcutils.QCWaveFunction

Fields

• basis (str)

• energy (float)

• n_alpha (int)

• qc_wavefunction (qcelemental.models.results.WavefunctionProperties)

field basis: str [Required]

field energy: float [Required]

field n_alpha: int [Required]

field qc_wavefunction: qcelemental.models.results.WavefunctionProperties [Required]

classmethod from_atomicresult(result)

classmethod from_qcrecord(qcrecord)

get_density_ordering()

reconstruct_density()