Clean up class Ions, add test for it #281
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@dreamer2368 This should help you with PR #274 |
| @@ -103,7 +103,7 @@ void KBprojectorSparse::setNLindex( | |||
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| for (int i = 0; i < size_nl; i++) | |||
| { | |||
| assert(i < lnumpt); | |||
| // assert(i < lnumpt); | |||
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Should we just clean this out, so there's no question whether it should be there or not?
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I actually still have questions about those asserts, that's why I decided to keep them...
| @@ -960,7 +960,7 @@ bool KBprojectorSparse::setIndexesAndProjectors() | |||
| // get "pvec" and "is_in_domain" | |||
| int icount = get_index_array(pvec, iloc, index_low, index_high); | |||
| assert(icount <= nl3); | |||
| assert(icount <= mymesh->npointsPatch()); | |||
| // assert(icount <= mymesh->npointsPatch()); | |||
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Same comment as above
oseikuffuor1
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Oct 11, 2024
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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]>
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