ASIrebase #1335
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ASIrebase #1335
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bhourahine
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1335 +/- ##
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- Coverage 70.84% 70.83% -0.01%
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Files 231 233 +2
Lines 44186 44329 +143
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+ Hits 31303 31400 +97
- Misses 12883 12929 +46 ☔ View full report in Codecov by Sentry. |
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Added electrostatic potential C API Added API functions for ASI API implemenation. Including import and export of Hamiltonian, Overlap and Density Matrices. Lock down ASI incompatible options when the interface is active (note, manual keyword required for changes in H/S due to limitations of ASI at the moment): * Forces can't be used if the hamiltonian is changed without matrix element derivatives. * SCC can't work unless the density matrix extraction is used to update the hamiltonian (no way of knowing at the moment). * Can't evaluate Mulliken populations if S changes at the moment. Note: imp_ham tester contains workaround for icx compiler 24.0 problem on returning bool. Co-authored-by: Ben Hourahine <benjamin.hourahine@strath.ac.uk>
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@PavelStishenko this is now rebased on the current main (only two conflicts, so not so bad this time). Note that until there is a signaling mechanism for whether the overlap has been modified via ASI, it is unsafe to run SCC calculations. |
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Contains changes from #1217 rebased on top of main at 1ab3e50, plus blocking of incompatible DFTB+ features if ASI is turned on.