psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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sigma factor not carried through to derivatives #133

Closed pwborthwick closed 1 year ago

pwborthwick commented 1 year ago

There is a factor of a half from the pair of equivalent lines in Hugenholtz self-energy diagram in the sigma terms. E occurs in the denominator so derivative with respect to E will be of form -E^-2, so the overall factor will be - half. Defined constant definition for au to eV in one place rather than scattered throughout code.