Bug fix in the criteria for deciding which state has to be used for c…

…omputing residual norm to decide the number of passes. This came up when testing on a system with thousands of k-points for validating the DOS with espresso
dftfeDevelopers · Apr 23, 2024 · fc31b96 · fc31b96
1 parent bb88f79
commit fc31b96
Showing 1 changed file with 2 additions and 5 deletions.
diff --git a/src/dft/kohnShamEigenSolve.cc b/src/dft/kohnShamEigenSolve.cc
@@ -1023,15 +1023,12 @@ namespace dftfe
  if (factor <= 0.0)
  {
  double temp2 = 1.0 / (1.0 + exp(factor));
- functionValue = (2.0 - d_dftParamsPtr->spinPolarized) *
- d_kPointWeights[kPoint] * temp2;
+ functionValue = (2.0 - d_dftParamsPtr->spinPolarized)*temp2;
  }
  else
  {
  double temp2 = 1.0 / (1.0 + exp(-factor));
- functionValue = (2.0 - d_dftParamsPtr->spinPolarized) *
- d_kPointWeights[kPoint] * exp(-factor) *
- temp2;
+ functionValue = (2.0 - d_dftParamsPtr->spinPolarized) * exp(-factor) * temp2;
  }
  if (functionValue > 1e-3)
  highestOccupiedState = i;