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Hot-fix for loadOrbitalsFromRestartFile #245

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Merged
jeanlucf22 merged 2 commits into from
Jun 3, 2024
Merged

Hot-fix for loadOrbitalsFromRestartFile #245

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447c435
delete orbital extrapolation after use.
dreamer2368 May 30, 2024
11d6714
removed extrapolation part
dreamer2368 Jun 3, 2024
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13 changes: 5 additions & 8 deletions src/md.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -722,18 +722,15 @@ OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(
then function is set as previous orbitals,
while the extrapolated function is set as the current orbitals.
This is how the restart file is saved via dumprestartFile.

For now, we just enforce to not use the restart files with extrapolation.
*/
if (flag_extrapolated_data)
{
orbitals_extrapol_
= OrbitalsExtrapolationFactory<OrbitalsType>::create(
ct.WFExtrapolation());

if (onpe0) os_ << "Create new orbitals_minus1..." << std::endl;
if (onpe0)
(*MPIdata::serr) << "loadRestartFile: does not support restart files with extrapolation." << std::endl;

orbitals_extrapol_->setupPreviousOrbitals(&restart_orbitals,
proj_matrices_, lrs_, local_cluster_, currentMasks_, corrMasks_,
h5file);
global_exit(0);
}

/* main workflow delete h5f_file_ here, meaning the loading is over. */
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