Merged in atomicWfc_bugFix (pull request #584)

Reading atomic wfc from scratch folder Approved-by: Sambit Das Approved-by: Phani Motamarri
dftfeDevelopers · Apr 19, 2024 · e7e9774 · e7e9774
2 parents d14b6e0 + 83fd23c
commit e7e9774
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Showing 3 changed files with 52 additions and 30 deletions.
diff --git a/pseudoConverters/pseudoPotentialToDftfeConverter.cc b/pseudoConverters/pseudoPotentialToDftfeConverter.cc
@@ -606,14 +606,12 @@ namespace dftfe
  }
  void
  xmltoOrbitalFile(std::string file_path_in, std::string file_path_out)
- {
- // Extracting radial coordinates
+ { // Extracting radial coordinates
  std::vector<double> radial_coord;
  std::vector<std::string> radial_tag;
  radial_tag.push_back("PP_MESH");
  radial_tag.push_back("PP_R");
  radial_coord = XmlTagReaderMain(radial_tag, file_path_in);
-
  std::vector<std::string> pswfc_tag;
  pswfc_tag.push_back("PP_PSWFC");
  for (int i = 1; i <= xmlNodeChildCount(pswfc_tag, file_path_in); i++)
@@ -640,13 +638,32 @@ namespace dftfe
  {
  index = std::distance(attr_type.begin(), it);
  }
- std::string orbital_string = attr_value[index];
- for (auto &w : orbital_string)
+ std::string orbital_string_nl = attr_value[index];
+ for (auto &w : orbital_string_nl)
  {
  w = tolower(w);
  }
+ char n = orbital_string_nl[0];
+ char l;
+ if (orbital_string_nl[1] == 's')
+ {
+ l = '0';
+ }
+ if (orbital_string_nl[1] == 'p')
+ {
+ l = '1';
+ }
+ if (orbital_string_nl[1] == 'd')
+ {
+ l = '2';
+ }
+ if (orbital_string_nl[1] == 'f')
+ {
+ l = '3';
+ }
+ std::string orbital_string = "psi";
  std::fstream file;
- file.open(file_path_out + "/" + orbital_string + ".dat",
+ file.open(file_path_out + "/" + orbital_string + n + l + ".inp",
  std::ios::out);
  file << std::setprecision(12);
  if (file.is_open())

diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -743,7 +743,29 @@ namespace dftfe
  << std::endl;
  }
  }
+ // convert pseudopotential files in upf format to dftfe format
+ if (d_dftParamsPtr->verbosity >= 1)
+ {
+ pcout
+ << std::endl
+ << "Reading Pseudo-potential data for each atom from the list given in : "
+ << d_dftParamsPtr->pseudoPotentialFile << std::endl;
+ }
+
+ int nlccFlag = 0;
+ std::vector<int> pspFlags(2, 0);
+ if (dealii::Utilities::MPI::this_mpi_process(d_mpiCommParent) == 0 &&
+ d_dftParamsPtr->isPseudopotential == true)
+ pspFlags = pseudoUtils::convert(d_dftParamsPtr->pseudoPotentialFile,
+ d_dftfeScratchFolderName,
+ d_dftParamsPtr->verbosity,
+ d_dftParamsPtr->natomTypes,
+ d_dftParamsPtr->pseudoTestsFlag);
 
+ nlccFlag = pspFlags[0];
+ nlccFlag = dealii::Utilities::MPI::sum(nlccFlag, d_mpiCommParent);
+ if (nlccFlag > 0 && d_dftParamsPtr->isPseudopotential == true)
+ d_dftParamsPtr->nonLinearCoreCorrection = true;
  // estimate total number of wave functions from atomic orbital filling
  if (d_dftParamsPtr->startingWFCType == "ATOMIC")
  determineOrbitalFilling();
@@ -803,29 +825,7 @@ namespace dftfe
  d_numEigenValuesRR);
  }
 
- // convert pseudopotential files in upf format to dftfe format
- if (d_dftParamsPtr->verbosity >= 1)
- {
- pcout
- << std::endl
- << "Reading Pseudo-potential data for each atom from the list given in : "
- << d_dftParamsPtr->pseudoPotentialFile << std::endl;
- }
-
- int nlccFlag = 0;
- std::vector<int> pspFlags(2, 0);
- if (dealii::Utilities::MPI::this_mpi_process(d_mpiCommParent) == 0 &&
- d_dftParamsPtr->isPseudopotential == true)
- pspFlags = pseudoUtils::convert(d_dftParamsPtr->pseudoPotentialFile,
- d_dftfeScratchFolderName,
- d_dftParamsPtr->verbosity,
- d_dftParamsPtr->natomTypes,
- d_dftParamsPtr->pseudoTestsFlag);
 
- nlccFlag = pspFlags[0];
- nlccFlag = dealii::Utilities::MPI::sum(nlccFlag, d_mpiCommParent);
- if (nlccFlag > 0 && d_dftParamsPtr->isPseudopotential == true)
- d_dftParamsPtr->nonLinearCoreCorrection = true;
  if (d_dftParamsPtr->isPseudopotential == true)
  {
  // pcout<<"dft.cc 827 ONCV Number of cells DEBUG:

diff --git a/src/dft/psiInitialGuess.cc b/src/dft/psiInitialGuess.cc
@@ -53,7 +53,7 @@ namespace dftfe
  //
  char psiFile[256];
 
- if (d_dftParamsPtr->isPseudopotential)
+ if (d_dftParamsPtr->isPseudopotential && d_dftParamsPtr->pseudoTestsFlag)
  // if(d_dftParamsPtr->pseudoProjector==2)
  // sprintf(psiFile,
  // "%s/data/electronicStructure/pseudoPotential/z%u/oncv/singleAtomData/psi%u%u.inp",
@@ -65,7 +65,12 @@ namespace dftfe
  Z,
  n,
  l);
-
+ else if (d_dftParamsPtr->isPseudopotential &&
+ !d_dftParamsPtr->pseudoTestsFlag)
+ strcpy(psiFile,
+ (d_dftfeScratchFolderName + "/z" + std::to_string(Z) + "/" +
+ "psi" + std::to_string(n) + std::to_string(l) + ".inp")
+ .c_str());
  else
  sprintf(
  psiFile,