Enforce incore ERIs when cluster has no excitations in one spin channel. #84
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…n H2 test and add todo for underlying fix.
…when one spin channel has no valid excitations.
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I've now (hopefully) implemented a fix to detect this exception, and instead generate the ERIs with In the process of this I've discovered some possible unintentional behaviour in our FCI solver that thwarted my initial approach. It's not a major problem but I've implemented a quick fix which I'll put in a separate PR to avoid more confusion. |
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…ctionality is actually used.
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Getting this functionality to not throw an error in this case is proving more involved than expected, so for now I've updated the test to instead run using explicit ERIs in #88. As such I'm going to close this PR, but leave up an issue highlighting the unresolved issue. |
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This fixes the test failures in #69 , as discussed in #83.
The underlying issues with pyscf and numpy are a bit gnarly, and in the interest of not holding up the original branch I've just removed the calculation of the CISD initial guess which is actually causing the errors and isn't what this actually wants to test. Catching all errors like this is going to be simplified if we have a more standardised approach to calculate our embedded integrals, such as in #66. An alternative tack could be forcing
incore_anywayin these systems, which might be an OK halfway point.