LoadOrbitalsFromRestartFile and miscellaneous changes #226
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@dreamer2368 this looks good to me. Thanks. Have you been able to test the load functionality yet?
In short answer, yes. |
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@jeanlucf22 , I commented out some unnecessary parts. I left them commented, since we're not sure whether they may be needed in future for ROM workflow. Also see the detailed comments above. |
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I would remove most of the comments: I don't think they are useful, and some may be misleading in this context. Beside, this makes a relatively simple function look very complicated |
* Fix build with HDF5P on (#231) * LoadOrbitalsFromRestartFile and miscellaneous changes (#226) * Signal.h -> mgmol_Signal.h * Carbyne example files. * fixed FindSCALAPACK.cmake to search for default paths * MGmol::loadOrbitalFromRestartFile * nullptr initialization --------- Co-authored-by: Jean-Luc Fattebert <fattebertj@ornl.gov>
Once merged to release branch, this PR must be merged from release to ROMFPMD.
loadOrbitalFromRestartFile
MGmol<OrbitalsType>::loadOrbitalFromRestartFile(const std::string filename)reads a restart file from a specified filename, initializes an orbitals based on the restart file.While
LocGridOrbitals::read_func_hdf5orExtendedGridOrbitals::read_func_hdf5do read orbital data from a restart file, additional initialization routines are necessary to directly use an orbital from a file. These routines, at least forMD-type simulation, are spread throughout the entire workflow. The newly implemented functionloadOrbitalFromRestartFilecollected all these necessary routines to initialize orbitals, so that the returned orbital is ready to use right away.Caveats:
MDorQuenchtype simulationsrestart_info = 4) is allowed for now.Miscellaneous changes
cmake_modules/FindSCALAPACK.cmakesearches default paths for scalapack library.src/tools/Signal.h->src/tools/mgmol_Signal.hMGmol<OrbitalsType>::orbitals_extrapol_andOrbitalsExtrapolation::orbitals_minus1_are initialized asnullptrat class declaration. This is a change reflecting the issuenullptrinitialization of pointer member variables in class definition #223 .