Merged in Bands_PR (pull request #549)

Bands.out changes Approved-by: Sambit Das Approved-by: Phani Motamarri
dftfeDevelopers · Dec 21, 2023 · 7e469ef · 7e469ef
2 parents 0e1e8f5 + 64a0802
commit 7e469ef
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diff --git a/doc/manual/parameters.tex b/doc/manual/parameters.tex
@@ -2291,7 +2291,7 @@ \subsection{Parameters in section \tt Post-processing Options}
 {\it Default:} false
 
 
-{\it Description:} [Standard] Write bands for every k-point to an outputfile called 'bands.out' in the units of Ha. This can be used after GS (Ground-state) or NSCF (Non-Self consistent field iteration) modes of solve. This option is by default on for NSCF mode of solve. Outputs a file name 'bands.out'. The first line has 2 entries with first one denoting the number of k-points and second entry denoting the number of eigenvalues(bands) for each k-point. Subsequent lines have 3 columns with first column indicating the k-point index, second column indicating band index and third column indicating corresponding eigenvalue.
+{\it Description:} [Standard] Write bands for every k-point to an outputfile called 'bands.out' in the units of Ha. This can be used after GS (Ground-state) or NSCF (Non-Self consistent field iteration) modes of solve. This option is by default on for NSCF mode of solve. Outputs a file name 'bands.out'. The first line has 3 entries with first one denoting the number of k-points and second entry denoting the number of eigenvalues(bands) for each k-point and third the fermi energy in Ha. Subsequent lines have 4 columns with first column indicating the k-point index, second column indicating band index, third column indicating corresponding eigenvalue and fourth column indicating the corresponding occupation number.
 
 
 {\it Possible values:} A boolean value (true or false)

diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -4472,7 +4472,7 @@ namespace dftfe
  {
  FILE *pFile;
  pFile = fopen("bands.out", "w");
- fprintf(pFile, "%d %d\n", totkPoints, numberEigenValues);
+ fprintf(pFile, "%d %d %.14g\n", totkPoints, numberEigenValues, FE);
  for (unsigned int kPoint = 0;
  kPoint < totkPoints / (1 + d_dftParamsPtr->spinPolarized);
  ++kPoint)
@@ -4481,16 +4481,33 @@ namespace dftfe
  {
  if (d_dftParamsPtr->spinPolarized)
  {
+ double occupancyUp = dftUtils::getPartialOccupancy(
+ eigenValuesFlattenedGlobal[2 * kPoint * d_numEigenValues +
+ iWave],
+ FE,
+ C_kb,
+ d_dftParamsPtr->TVal);
+
+ double occupancyDown = dftUtils::getPartialOccupancy(
+ eigenValuesFlattenedGlobal[(2 * kPoint + 1) *
+ d_numEigenValues +
+ iWave],
+ FE,
+ C_kb,
+ d_dftParamsPtr->TVal);
+
  fprintf(
  pFile,
- "%d %d %.14g %.14g\n",
+ "%d %d %.14g %.14g %.14g %.14g\n",
  kPoint,
  iWave,
  eigenValuesFlattenedGlobal[2 * kPoint * d_numEigenValues +
  iWave],
  eigenValuesFlattenedGlobal[(2 * kPoint + 1) *
  d_numEigenValues +
- iWave]);
+ iWave],
+ occupancyUp,
+ occupancyDown);
  if (d_dftParamsPtr->reproducible_output &&
  d_dftParamsPtr->verbosity == 0)
  {
@@ -4506,20 +4523,33 @@ namespace dftfe
  (eigenValuesFlattenedGlobal
  [(2 * kPoint + 1) * d_numEigenValues + iWave])) /
  1000000000.0;
+ double occupancyUpTrunc =
+ std::floor(1000000000 * (occupancyUp)) / 1000000000.0;
+ double occupancyDownTrunc =
+ std::floor(1000000000 * (occupancyDown)) /
+ 1000000000.0;
  pcout << kPoint << " " << iWave << " " << std::fixed
  << std::setprecision(8) << eigenUpTrunc << " "
- << eigenDownTrunc << std::endl;
+ << eigenDownTrunc << " " << occupancyUpTrunc
+ << " " << occupancyDownTrunc << std::endl;
  }
  }
  else
  {
+ double occupancy = dftUtils::getPartialOccupancy(
+ eigenValuesFlattenedGlobal[kPoint * d_numEigenValues +
+ iWave],
+ FE,
+ C_kb,
+ d_dftParamsPtr->TVal);
  fprintf(
  pFile,
- "%d %d %.14g\n",
+ "%d %d %.14g %.14g\n",
  kPoint,
  iWave,
  eigenValuesFlattenedGlobal[kPoint * d_numEigenValues +
- iWave]);
+ iWave],
+ occupancy);
  if (d_dftParamsPtr->reproducible_output &&
  d_dftParamsPtr->verbosity == 0)
  {
@@ -4528,9 +4558,11 @@ namespace dftfe
  (eigenValuesFlattenedGlobal
  [kPoint * d_numEigenValues + iWave])) /
  1000000000.0;
+ double occupancyTrunc =
+ std::floor(1000000000 * (occupancy)) / 1000000000.0;
  pcout << kPoint << " " << iWave << " " << std::fixed
- << std::setprecision(8) << eigenTrunc
- << std::endl;
+ << std::setprecision(8) << eigenTrunc << " "
+ << occupancyTrunc << std::endl;
  }
  }
  }

diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc
@@ -158,7 +158,7 @@ namespace dftfe
  "WRITE BANDS",
  "false",
  dealii::Patterns::Bool(),
- "[Standard] Write bands for every k-point to an outputfile called 'bands.out' in the units of Ha. This can be used after GS (Ground-state) or NSCF (Non-Self consistent field iteration) modes of solve. This option is by default on for NSCF mode of solve. Outputs a file name 'bands.out'. The first line has 2 entries with first one denoting the number of k-points and second entry denoting the number of eigenvalues(bands) for each k-point. Subsequent lines have 3 columns with first column indicating the k-point index, second column indicating band index and third column indicating corresponding eigenvalue.");
+ "[Standard] Write bands for every k-point to an outputfile called 'bands.out' in the units of Ha. This can be used after GS (Ground-state) or NSCF (Non-Self consistent field iteration) modes of solve. This option is by default on for NSCF mode of solve. Outputs a file name 'bands.out'. The first line has 3 entries with first one denoting the number of k-points and second entry denoting the number of eigenvalues(bands) for each k-point and third the fermi energy in Ha. Subsequent lines have 4 columns with first column indicating the k-point index, second column indicating band index, third column indicating corresponding eigenvalue and fourth column indicating the corresponding occupation number.");
  }
  prm.leave_subsection();