Update ROMFPMD with release branch #246
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* Signal.h -> mgmol_Signal.h * Carbyne example files. * fixed FindSCALAPACK.cmake to search for default paths * MGmol::loadOrbitalFromRestartFile * nullptr initialization
Previously, runs with unoccupied states would not be possible with orthonormalization every n steps. This fixes it. Now tested in MVP test.
* Fix MD with unoccupied states * Fix interface to DM solvers to use updated orbitals
* clean up some related loops * have MVP test write single hdf5 file for testing
* run shorter ones first
* delete orbital extrapolation after use. * removed extrapolation part
jeanlucf22
approved these changes
Jun 4, 2024
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Update changes from release to ROMFPMD.