Extrapolation of density matrix in ROM MVP solver #345
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* have them work in debug mode too
* Update use of DM in restart
* enable tests when old link present
* simply use a smaller domain/mesh
* some functions were called at random places and confusing
* use added integer only in case of fail/retry
* Fix error code used by MPI_Abort
* enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <[email protected]>
* remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes
* exposed by porting on new environment
* strengthen testing by swapping ions in testRestartEnergyAndForces
* modify various functions to use argument of type Ions instead of MGmol::ions_
* based on matching coordinates to local ions
* writing restart twice in same directory was failing
* use tolerance to terminate iterations * tune verbosity
* add extrapolation function * remove unused function * simplify use of iterative index
* Fix Density Matrix tolerance read --------- Co-authored-by: Jean-Luc Fattebert <[email protected]>
* already set in build script
* use coordinates file to override atomic coordinates when using restart wavefunctions
* required for gcc12
jeanlucf22
approved these changes
Jul 31, 2025
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