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qbox-public
qbox-public
Commit a26cbfaf by Francois Gygi
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Update constraints before ionic step

parent 88181a82
Showing with 1 additions and 3 deletions
src/BOSampleStepper.C
...@@ -506,6 +506,7 @@ void BOSampleStepper::step(int niter) ...@@ -506,6 +506,7 @@ void BOSampleStepper::step(int niter)
{ {
if ( s_.constraints.size() > 0 ) if ( s_.constraints.size() > 0 )
{ {
s_.constraints.update_constraints(dt);
s_.constraints.compute_forces(ionic_stepper->r0(), fion); s_.constraints.compute_forces(ionic_stepper->r0(), fion);
if ( onpe0 ) if ( onpe0 )
{ {
...@@ -1241,9 +1242,6 @@ void BOSampleStepper::step(int niter) ...@@ -1241,9 +1242,6 @@ void BOSampleStepper::step(int niter)
} }
} }
if ( atoms_move )
s_.constraints.update_constraints(dt);
// if using force_tol or stress_tol, check if maxforce and maxstress // if using force_tol or stress_tol, check if maxforce and maxstress
// within tolerance // within tolerance
if ( force_tol > 0.0 ) if ( force_tol > 0.0 )
......
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