Merged in NEB_outputCleanup (pull request #682)

Changing "Path Length:" to "Max Path Length:" in NEB

Approved-by: Phani Motamarri

Author: kartickr

include/KohnShamDFTBaseOperator.h

@@ -179,7 +179,8 @@ namespace dftfe
        const double scalarY,
        const double scalarX,
        dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
-       const bool onlyHPrimePartForFirstOrderDensityMatResponse = false);
+       const bool onlyHPrimePartForFirstOrderDensityMatResponse =
+         false) override;
 
     /**
      * @brief Computing Y = scalarHX*HX + scalarX*X + scalarY*Y for a given X and Y in full precision
@@ -199,7 +200,8 @@ namespace dftfe
        const double scalarX,
        dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace>
                  &dst,
-       const bool onlyHPrimePartForFirstOrderDensityMatResponse = false);
+       const bool onlyHPrimePartForFirstOrderDensityMatResponse =
+         false) override;
     /**
      * @brief Computing Y = scalarHX*M^{1/2}HM^{1/2}X + scalarX*X + scalarY*Y for a given X and Y in full precision. Used for TD-DFT and Inverse DFT calc.
      *

src/neb/nudgedElasticBandClass.cc

@@ -820,7 +820,7 @@ namespace dftfe
         if (!d_dftPtr->getParametersObject().reproducible_output)
           {
             pcout << std::endl
-                  << "--Path Length: " << Length << " Bohr" << std::endl;
+                  << "--Max Path Length: " << Length << " Bohr" << std::endl;
             pcout << "----------------------------------------------"
                   << std::endl;
           }
@@ -927,7 +927,7 @@ namespace dftfe
         if (!d_dftPtr->getParametersObject().reproducible_output)
           {
             pcout << std::endl
-                  << "--Path Length: " << Length << " Bohr" << std::endl;
+                  << "--Max Path Length: " << Length << " Bohr" << std::endl;
             pcout << "----------------------------------------------"
                   << std::endl;
           }
@@ -1057,7 +1057,7 @@ namespace dftfe
     if (!d_dftPtr->getParametersObject().reproducible_output)
       {
         pcout << std::endl
-              << "--Path Length: " << Length << " Bohr" << std::endl;
+              << "--Max Path Length: " << Length << " Bohr" << std::endl;
         pcout << "----------------------------------------------" << std::endl;
       }
     dftfe::Int FlagTotal = std::accumulate(Flag.begin(), Flag.end(), 0);
@@ -1608,7 +1608,7 @@ namespace dftfe
         double Length = 0.0;
         Length        = CalculatePathLength(false);
         pcout << std::endl
-              << "--Path Length: " << Length << " Bohr" << std::endl;
+              << "--Max Path Length: " << Length << " Bohr" << std::endl;
         step_time = MPI_Wtime() - step_time;
         pcout << "Time taken for initial dft solve of all images: " << step_time
               << std::endl;