OpenFermion-Psi4

OpenFermion-Psi4 copied to clipboard

When `Psi4` is not installed an exception occurs because the file `psi4` cannot be found. Cleanup of the process with `process.kill()` then generates another exception, because the variable `process` was...

eendebakpt

Automatically adding the "missing" amplitudes from Psi4.

7

Hi, When I tried to recover the CCSD energy based on the CCSD amplitudes extracted from OpenFermion-Psi4, I realized that some were missing: the same-spin amplitudes. See here for a...

bsenjean

Psi4 added the ability to pull CCSD amplitudes directly from the Python layer: ```python Ne = psi4.geometry(""" 0 1 Ne 0.0 0.0 0.0 symmetry c1 """) psi4.set_options({'basis': 'cc-pvdz', 'freeze_core': 'false'})...

dgasmith

Cut a new release

2

#34 is a pretty crucial change; without it installation fails for some systems.

kevinsung