feat: Add preliminary EEASiSSS support #94
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Contains an update of Eric Shirley's HartFock program to modern FORTRAN with ISO FORTRAN 2003 features. The revised code is a collaborative effort with John Rundgren, who updated the code base to FORTRAN 90 compatible code. > NOTE: This commit was originally authored by Liam Deacon whilst working at Diamond Light Source in collaboration with John Rundgren, but never completed. It has been cherry-picked from the develop branch to bring into mainline to attempt to finish the work that was begun almost a decade ago. (cherry picked from commit 8b06647)
(cherry picked from commit 5d213cb)
(cherry picked from commit 2bfd7fb)
backend (incomplete). Added 'utils.py' for providing commonly used facilities or compound functions not given elsewhere. (cherry picked from commit 7707695)
additional facilities for easier atorb generation using EEASiSSS. Introduced loading of Atorb() parameters from config file e.g. 'hf.conf' & writing parameters to file for custom generic parameters relating to hartfock(). Uses $ATLIB or ~/atlib/ as default lookup paths. (cherry picked from commit fcfd3ba)
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Fix black parsing error
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This pull request includes updates to the code and documentation to enable integration of the EEASiSSS backend.
This is an experimental feature (cherry-picked from old commits on the
developbranch). Specifically commits:It is too be condered alpha quality at best - significant work is still needed to properly integrate this to a high standard.