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* clean up/reorganize main.cc * use shared_ptr in class MGmol
* Add possible periodic dimensions to xyz2in.py
* 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
* add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions
Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date.
* 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
* use specified initial conditions for wavefunctions
* use specified wavefunctions as solution, with unknown DM
* have them work in debug mode too
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Ooops... I should not have merged the previous one? |
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I think it should be fine. I updated |
jeanlucf22
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Oct 15, 2024
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Merge release branch into ROMFPMD, from PR #277 to PR #281 . While PR #248 ~ #275 are included in the commit history, they are already merged via PR #276 and they do not have any effective change here.