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Fix LBFGS termination when converged #264

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Merged
jeanlucf22 merged 1 commit into from
Jul 31, 2024
Merged

Fix LBFGS termination when converged #264

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12 changes: 9 additions & 3 deletions src/lbfgsrlx.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -77,6 +77,7 @@ void MGmol<OrbitalsType>::lbfgsrlx(OrbitalsType** orbitals, Ions& ions)

lbfgs.computeForces();

// check for convergence
int flag_convF = lbfgs.checkTolForces(ct.tol_forces);

int conv = 0;
Expand All @@ -87,10 +88,8 @@ void MGmol<OrbitalsType>::lbfgsrlx(OrbitalsType** orbitals, Ions& ions)
os_ << endl
<< endl
<< "LBFGS: convergence in forces has been achieved. "
"stopping ..."
<< endl;
}
conv = 1;
}
else
{
Expand All @@ -116,10 +115,17 @@ void MGmol<OrbitalsType>::lbfgsrlx(OrbitalsType** orbitals, Ions& ions)
// Write down positions and displacements
ions.printPositions(os_);

// early termination if convergence achieved
if (flag_convF)
{
if (onpe0) os_ << "LBFGS: stopping ..." << endl;
break;
}

// reset iterations if last step failed
if (conv != 0)
{
if (onpe0) os_ << "LBFGS Geometry optimization stopped" << endl;
// break;
if (onpe0) os_ << "LBFGS Geometry optimization reset" << endl;
lbfgs.reset(ct.dt);
}
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