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times-software / OCEAN

BSE code for core spectroscopy
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Cleaning between runs #190

Closed jtv3 closed 7 years ago

jtv3 commented 7 years ago

Need to do a careful review of when the code decides to clean out after a previous run and when it tries to re-use data. Likely there are several unknown bugs or cases of accidental/incorrect reuse lurking.

There is a bug when running abinit or QE following an OBF run (in the same directory). At the very end the BSE section will silently re-use the Bloch functions from the OBF run (and inherit metal/insulator settings).

jtv3 commented 7 years ago

The input 'dft' was not checked to see if the run was different. Now it is, which should prevent this bug 50cae55