Merged in atomicWfc_bugFix (pull request #584)

Reading atomic wfc from scratch folder

Approved-by: Sambit Das
Approved-by: Phani Motamarri

Author: kartickr

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())

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:

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,