Fixing DM tolerance #341
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Fixing DM tolerance #341
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jeanlucf22
requested changes
Apr 11, 2025
Actually it looks good (my bad). Just a problem with formatting though. Fixing it right now |
jeanlucf22
approved these changes
Apr 14, 2025
siuwuncheung
added a commit
that referenced
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Jul 15, 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) * Speed-up recently added tests (#309) * simply use a smaller domain/mesh * Encapsulate some functions in Potentials (#310) * some functions were called at random places and confusing * Remove confusing 0 in naming restart files (#308) * use added integer only in case of fail/retry * Add functionalities for extra info in restart file (#312) * MPI abort (#313) * Fix error code used by MPI_Abort * Rho and VH restart (#311) * enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <[email protected]> * Strenghten testIons (#315) * More clean up in class Potentials (#316) * remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes * Misc code fixes (#317) * exposed by porting on new environment * Use unique restart filenames in test HDF5single (#318) * Swap ions in existing test (#319) * strengthen testing by swapping ions in testRestartEnergyAndForces * Code clean up (#320) * use more const * use initNuc() instead of moveVnuc() * remove incorrect assert * use MGmol_MPI in more cases * setup g_kbpsi_ inside initNuc() * rename initNuc() into setupPotentials() * Added functionalities to set local forces (#321) * Update mixed precision code (#322) * enable cmake build with mixed precision * enable use of BLIS * isolate blas3 loop rewrite in separate files * fix misc issues with mixed precision code * Clean up and fixes Ions (#326) * reset static index counter ion Ion when needed * simplify some loops * make Ions copy constructor private * Fixes for build without HDF5P (#324) * Fix testRhoVhRestart (#325) * Fix a few more issues with class Ions (#328) * Introduce new constructor for class Ions (#330) * modify various functions to use argument of type Ions instead of MGmol::ions_ * Add cleanup and MGmolInterface (#331) * Add function to set local forces (#333) * based on matching coordinates to local ions * Fix setLocalForces (#335) * Fix test WFEnergyAndForces (#336) * writing restart twice in same directory was failing * Add mixing option in MVP (#337) * Update MVP with mixing (#339) * use tolerance to terminate iterations * tune verbosity * Update DensityMatrix class (#342) * add extrapolation function * remove unused function * simplify use of iterative index * Fixing DM tolerance (#341) * Fix Density Matrix tolerance read --------- Co-authored-by: Jean-Luc Fattebert <[email protected]> * Rm oversubscribe from CMakeLists.txt (#346) * already set in build script * Adapt to new environment on condo @ ORNL (#348) --------- Co-authored-by: Jean-Luc Fattebert <[email protected]> Co-authored-by: Seung Whan Chung <[email protected]>
siuwuncheung
added a commit
that referenced
this pull request
Jul 31, 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) * Speed-up recently added tests (#309) * simply use a smaller domain/mesh * Encapsulate some functions in Potentials (#310) * some functions were called at random places and confusing * Remove confusing 0 in naming restart files (#308) * use added integer only in case of fail/retry * Add functionalities for extra info in restart file (#312) * MPI abort (#313) * Fix error code used by MPI_Abort * Rho and VH restart (#311) * enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <[email protected]> * Strenghten testIons (#315) * More clean up in class Potentials (#316) * remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes * Misc code fixes (#317) * exposed by porting on new environment * Use unique restart filenames in test HDF5single (#318) * Swap ions in existing test (#319) * strengthen testing by swapping ions in testRestartEnergyAndForces * Code clean up (#320) * use more const * use initNuc() instead of moveVnuc() * remove incorrect assert * use MGmol_MPI in more cases * setup g_kbpsi_ inside initNuc() * rename initNuc() into setupPotentials() * Added functionalities to set local forces (#321) * Update mixed precision code (#322) * enable cmake build with mixed precision * enable use of BLIS * isolate blas3 loop rewrite in separate files * fix misc issues with mixed precision code * Clean up and fixes Ions (#326) * reset static index counter ion Ion when needed * simplify some loops * make Ions copy constructor private * Fixes for build without HDF5P (#324) * Fix testRhoVhRestart (#325) * Fix a few more issues with class Ions (#328) * Introduce new constructor for class Ions (#330) * modify various functions to use argument of type Ions instead of MGmol::ions_ * Add cleanup and MGmolInterface (#331) * Add function to set local forces (#333) * based on matching coordinates to local ions * Fix setLocalForces (#335) * Fix test WFEnergyAndForces (#336) * writing restart twice in same directory was failing * Add mixing option in MVP (#337) * Update MVP with mixing (#339) * use tolerance to terminate iterations * tune verbosity * Update DensityMatrix class (#342) * add extrapolation function * remove unused function * simplify use of iterative index * Fixing DM tolerance (#341) * Fix Density Matrix tolerance read --------- Co-authored-by: Jean-Luc Fattebert <[email protected]> * Rm oversubscribe from CMakeLists.txt (#346) * already set in build script * Adapt to new environment on condo @ ORNL (#348) * Remove unused function * Clean up use of coords file when restarting * use coordinates file to override atomic coordinates when using restart wavefunctions * Add test restart with override atomic coordinates * Add some missing include files * required for gcc12 * Print MVP timers --------- Co-authored-by: Jean-Luc Fattebert <[email protected]> Co-authored-by: Seung Whan Chung <[email protected]>
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dm_tolin ControlDensity matrix tol = 0.0using scientific notation