Extract number empty orbitals from restart file #296
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@siuwuncheung The new test code should be a good start for you to setup your new driver |
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@oseikuffuor1 Do you approve? |
oseikuffuor1
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Jan 7, 2025
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* Fix EnergyAndForces tests (#277) * have them work in debug mode too * Move factor 4pi out og linear solvers (#278) * Move some code into PoissonSolverFactory (#279) * Clean up class Potentials (#280) * Clean up class Ions, add test for it (#281) * set up offline procedure * Parametric file * Add basis script * Add postprocessing scripts * Add files via upload * Add restore check. Make H1 shorter than H2 in original system for verification * Minor change * Add C++ translation * Add restoring test * Add test MD_MVP (#290) * Clean up code related to DM restart data (#292) * Write dm (#291) * Update use of DM in restart * Set up test * Update cfg * Fix conversions * Add new script * Add CMake * Restore * Updates * Changes * Relocate set * Refactor * Remove unused function in Control (#294) * Change symlink to restart in tests (#295) * enable tests when old link present * Extract number empty orbitals from restart file (#296) * Merge release to ROMFPMD * updates * Updates * Fixes * Add computeGramAndInvS * Add * Debug * Clean up * Turn on MVP solver for nempty > 0 case * Add getForces for evaluateDMandEnergyAndForces * Add new tests * Remove redundant line * Fix filename * Add quench and MVP comparison for main executable * minor changes * Changes in setting of Quench and MVP comparison * Add number of quench iterations for convergence * Update job scripts * Update config files * Update toy example * Remove redundant script * Updates * Update scripts * Add functional script * Templatize scripts * Add postprocessing script * Add units to plot --------- Co-authored-by: Jean-Luc Fattebert <[email protected]>
siuwuncheung
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Feb 19, 2025
* Fix EnergyAndForces tests (#277) * have them work in debug mode too * Move factor 4pi out og linear solvers (#278) * Move some code into PoissonSolverFactory (#279) * Clean up class Potentials (#280) * Clean up class Ions, add test for it (#281) * Add test MD_MVP (#290) * Clean up code related to DM restart data (#292) * Write dm (#291) * Update use of DM in restart * Remove unused function in Control (#294) * Change symlink to restart in tests (#295) * enable tests when old link present * Extract number empty orbitals from restart file (#296) * Clean up MD_IonicStepper restart data write (#297) * Clean up code based on compiler warnings (#299) * Add getForces for evaluateDMandEnergyAndForces (#300) * Add check for compatibility MVP/Mehrstellen (#301) * Add support for Br atom (#302) * Clean up some HDFrestart functions (#303) * Fix and test restart single hdf5 file (#305) * Save Hartree potential for write in restart file (#306) * Add commit number temporarily * Fix merge --------- Co-authored-by: Jean-Luc Fattebert <[email protected]>
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