ROM MVP solver in MD for Pinned H2O #314
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* have them work in debug mode too
* Update use of DM in restart
* enable tests when old link present
siuwuncheung
changed the title
siuwuncheung
commented
Feb 21, 2025
src/md.cc
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| retval = quench(**orbitals, ions, ct.max_electronic_steps, 0, eks); | ||
| if (ct.getROMOptions().rom_stage == ROMStage::TEST_ORBITAL) | ||
| { | ||
| updateDMandEnergy(**orbitals, ions, eks); |
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@jeanlucf22 @oseikuffuor1 Do we need a check for retval as in quench? I think this is not supported in the MVP solver yet.
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No. updateDMandEnergy() does not return anything.
jeanlucf22
approved these changes
Feb 21, 2025
oseikuffuor1
approved these changes
Feb 21, 2025
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