Fix EnergyAndForces tests #277
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jeanlucf22
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Sep 25, 2024
jeanlucf22
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- have them work in debug mode too
* have them work in debug mode too
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jeanlucf22
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Oct 15, 2024
* Reenable testShortSighted test (#248) * Make new driver to check input (#247) * clean up/reorganize main.cc * use shared_ptr in class MGmol * Add possible periodic dimensions to xyz2in.py (#249) * Add possible periodic dimensions to xyz2in.py * Remove unused/untested option extrapolateH (#250) * Exit with failure if density off by more than 2% (#251) * Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density * Example driver (#252) * add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions * loadOrbitalsFromRestartFile -> loadRestartFile (#253) * Add SG15 PBE potential for N (#258) * Update 2-pyridone example (#259) * Adjust verbosity in some functions (#260) * Add new example: pinned H2O (#261) * Print out eigenvalues out of MVP solver (#262) Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date. * Add Li2 example with local GTH potential (#263) * Fix LBFGS termination when converged (#264) * Remove unused code to extrapolate rho (#265) * Fix and test EnergyAndForces interface (#266) * Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing * Add new functionality to compute energy and forces (#267) * use specified initial conditions for wavefunctions * Add functionality to compute energy and forces (#270) * use specified wavefunctions as solution, with unknown DM * Add ONCV for Sulfur + example (#275) * 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) --------- Co-authored-by: Jean-Luc Fattebert <[email protected]>
dreamer2368
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Dec 21, 2024
* 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 a redundant assignment in DensityMatrix::DensityMatrix --------- Co-authored-by: Jean-Luc Fattebert <[email protected]>
siuwuncheung
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Feb 6, 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) * 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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that referenced
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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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