...
 
Commits (3)
......@@ -178,6 +178,8 @@ void BOSampleStepper::step(int niter)
const bool compute_mlwfc = s_.ctrl.wf_diag == "MLWFC";
enum ortho_type { GRAM, LOWDIN, ORTHO_ALIGN, RICCATI };
const double gpa = 29421.5;
AtomSet& atoms = s_.atoms;
Wavefunction& wf = s_.wf;
const int nspin = wf.nspin();
......@@ -396,8 +398,9 @@ void BOSampleStepper::step(int niter)
if ( stress_tol > 0.0 )
{
compute_sigma();
for ( int i = 0; i < sigma.size(); i++ )
maxstress = max(maxstress, fabs(sigma[i]));
maxstress = max(maxstress, gpa*fabs(sigma[i]));
}
if ( onpe0 )
......
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rel1_67_4
--------------------------------------------------------------------------------
6e23b88 Merge branch 'develop'
c1261b7 Fix units of stress_tol test in BOSampleStepper
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rel1_67_3
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48c0d4b Merge branch 'develop'
......
......@@ -19,5 +19,5 @@
#include "release.h"
std::string release(void)
{
return std::string("1.67.3");
return std::string("1.67.4");
}