Modified mixing class

dftfeDevelopers · Jun 6, 2024 · 114c3c8 · 114c3c8
1 parent 8a4968b
commit 114c3c8
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Showing 6 changed files with 34 additions and 25 deletions.
diff --git a/src/ksdft/KohnShamDFT.h b/src/ksdft/KohnShamDFT.h
@@ -91,7 +91,7 @@ namespace dftefe
         /* Mixing related info */
         const size_type mixingHistory,
         const double    mixingParameter,
-        const double    adaptAndersonMixingParameter,
+        const bool      isAdaptiveAndersonMixingParameter,
         /* Electron density related info */
         const quadrature::QuadratureValuesContainer<RealType, memorySpace>
           &electronChargeDensityInput,
@@ -199,7 +199,7 @@ namespace dftefe
       utils::ConditionalOStream d_rootCout;
       size_type                 d_mixingHistory;
       double                    d_mixingParameter;
-      double                    d_adaptAndersonMixingParameter;
+      bool                      d_isAdaptiveAndersonMixingParameter;
       bool                      d_evaluateEnergyEverySCF;
       quadrature::QuadratureValuesContainer<RealType, memorySpace>
         d_densityInQuadValues, d_densityOutQuadValues,

diff --git a/src/ksdft/KohnShamDFT.t.cpp b/src/ksdft/KohnShamDFT.t.cpp
@@ -168,7 +168,7 @@ namespace dftefe
         const bool                       evaluateEnergyEverySCF,
         const size_type                  mixingHistory,
         const double                     mixingParameter,
-        const double                     adaptAndersonMixingParameter,
+        const bool                       isAdaptiveAndersonMixingParameter,
         const quadrature::QuadratureValuesContainer<RealType, memorySpace>
           &electronChargeDensityInput,
         std::shared_ptr<
@@ -207,7 +207,7 @@ namespace dftefe
         const OpContext &MInvContext)
       : d_mixingHistory(mixingHistory)
       , d_mixingParameter(mixingParameter)
-      , d_adaptAndersonMixingParameter(adaptAndersonMixingParameter)
+      , d_isAdaptiveAndersonMixingParameter(isAdaptiveAndersonMixingParameter)
       , d_feBMWaveFn(feBMWaveFn)
       , d_evaluateEnergyEverySCF(evaluateEnergyEverySCF)
       , d_densityInQuadValues(electronChargeDensityInput)
@@ -371,7 +371,7 @@ namespace dftefe
         d_jxwDataHost,
         true, // call MPI REDUCE while computing dot products
         d_mixingParameter,
-        d_adaptAndersonMixingParameter);
+        d_isAdaptiveAndersonMixingParameter);
 
       //
       // Begin SCF iteration

diff --git a/src/ksdft/KohnShamEigenSolver.t.cpp b/src/ksdft/KohnShamEigenSolver.t.cpp
@@ -276,7 +276,8 @@ namespace dftefe
                 linearAlgebra::EigenSolverErrorMsg::isSuccessAndMsg(err);
               returnValue.msg += nrErr.msg;
             }
-          else if (iPass == d_maxChebyshevFilterPass)
+          else if (iPass >= d_maxChebyshevFilterPass && chfsiErr.isSuccess &&
+                   nrErr.isSuccess)
             {
               err = linearAlgebra::EigenSolverErrorCode::KS_MAX_PASS_ERROR;
               returnValue =
@@ -289,7 +290,7 @@ namespace dftefe
               returnValue =
                 linearAlgebra::EigenSolverErrorMsg::isSuccessAndMsg(err);
               returnValue.msg += "Number of CHFSI passes required are " +
-                                 std::to_string(iPass) + ".";
+                                 std::to_string(iPass + 1) + ".";
             }
           else
             {

diff --git a/src/ksdft/MixingScheme.h b/src/ksdft/MixingScheme.h
@@ -32,6 +32,7 @@
 #include <utils/MemorySpaceType.h>
 #include <linearAlgebra/MultiVector.h>
 #include <linearAlgebra/BlasLapack.h>
+#include <utils/ConditionalOStream.h>
 
 namespace dftefe
 {
@@ -115,7 +116,7 @@ namespace dftefe
           &          weightDotProducts,
         const bool   performMPIReduce,
         const double mixingValue,
-        const bool   adaptMixingValue);
+        const bool   isAdaptiveMixing);
 
       /**
        * @brief Adds to the input history
@@ -179,13 +180,14 @@ namespace dftefe
       const MPI_Comm &d_mpiComm;
 
       std::map<mixingVariable, double> d_mixingParameter;
-      std::map<mixingVariable, bool>   d_adaptMixingParameter;
+      std::map<mixingVariable, bool>   d_isAdaptiveMixing;
       bool                             d_anyMixingParameterAdaptive;
       bool                           d_adaptiveMixingParameterDecLastIteration;
       bool                           d_adaptiveMixingParameterDecAllIterations;
       bool                           d_adaptiveMixingParameterIncAllIterations;
       size_type                      d_mixingHistory;
       std::map<mixingVariable, bool> d_performMixing;
+      utils::ConditionalOStream      d_rootCout;
     };
   } // namespace ksdft
 } //  end of namespace dftefe

diff --git a/src/ksdft/MixingScheme.t.cpp b/src/ksdft/MixingScheme.t.cpp
@@ -31,7 +31,12 @@ namespace dftefe
       const utils::mpi::MPIComm &mpiComm)
       : d_mpiComm(mpiComm)
       , d_anyMixingParameterAdaptive(false)
-    {}
+      , d_rootCout(std::cout)
+    {
+      int rank;
+      utils::mpi::MPICommRank(mpiComm, &rank);
+      d_rootCout.setCondition(rank == 0);
+    }
 
     template <typename ValueTypeMixingVariable, typename ValueTypeWeights>
     void
@@ -41,19 +46,19 @@ namespace dftefe
         &          weightDotProducts,
       const bool   performMPIReduce,
       const double mixingValue, /*param for linear mixing (a's)*/
-      const bool   adaptMixingValue)
+      const bool   isAdaptiveMixing)
     {
       d_variableHistoryIn[mixingVariableList] =
         std::deque<std::vector<ValueTypeMixingVariable>>();
       d_variableHistoryResidual[mixingVariableList] =
         std::deque<std::vector<ValueTypeMixingVariable>>();
       d_vectorDotProductWeights[mixingVariableList] = weightDotProducts;
 
-      d_performMPIReduce[mixingVariableList]     = performMPIReduce;
-      d_mixingParameter[mixingVariableList]      = mixingValue;
-      d_adaptMixingParameter[mixingVariableList] = adaptMixingValue;
+      d_performMPIReduce[mixingVariableList] = performMPIReduce;
+      d_mixingParameter[mixingVariableList]  = mixingValue;
+      d_isAdaptiveMixing[mixingVariableList] = isAdaptiveMixing;
       d_anyMixingParameterAdaptive =
-        adaptMixingValue || d_anyMixingParameterAdaptive;
+        isAdaptiveMixing || d_anyMixingParameterAdaptive;
       d_adaptiveMixingParameterDecLastIteration = false;
       d_adaptiveMixingParameterDecAllIterations = true;
       d_adaptiveMixingParameterIncAllIterations = true;
@@ -293,13 +298,13 @@ namespace dftefe
                             "MPI Error:" + mpiIsSuccessAndMsg.second);
 
       for (const auto &[key, value] : d_variableHistoryIn)
-        if (d_adaptMixingParameter[key])
+        if (d_isAdaptiveMixing[key])
           {
             d_mixingParameter[key] *= ci;
           }
-      if (d_adaptMixingParameter[mixingVariable::rho])
-        std::cout << "Adaptive Anderson mixing parameter for Rho: "
-                  << d_mixingParameter[mixingVariable::rho] << std::endl;
+      if (d_isAdaptiveMixing[mixingVariable::rho])
+        d_rootCout << "Adaptive Anderson mixing parameter for Rho: "
+                   << d_mixingParameter[mixingVariable::rho] << "\n";
     }
 
     // Fucntions to add to the history

diff --git a/test/ksdft/src/TestKSDFTClassical.cpp b/test/ksdft/src/TestKSDFTClassical.cpp
@@ -132,10 +132,11 @@ int main()
 
 
   double scfDensityResidualNormTolerance = 1e-3;
-  size_type maxSCFIter = 4;
-  size_type mixingHistory = 4;
-  size_type mixingParameter = 0.2;
-  size_type adaptAndersonMixingParameter = 0.5;
+  size_type maxSCFIter = 40;
+  size_type mixingHistory = 10;
+  double mixingParameter = 0.2;
+  bool isAdaptiveAndersonMixingParameter = true;
+  bool evaluateEnergyEverySCF = true;
 
   // Set up Triangulation
     std::shared_ptr<basis::TriangulationBase> triangulationBase =
@@ -414,10 +415,10 @@ std::shared_ptr<linearAlgebra::OperatorContext<double,
                                         chebyshevPolynomialDegree,
                                         maxChebyshevFilterPass,
                                         maxSCFIter,
-                                        true,
+                                        evaluateEnergyEverySCF,
                                         mixingHistory,
                                         mixingParameter,
-                                        adaptAndersonMixingParameter,
+                                        isAdaptiveAndersonMixingParameter,
                                         electronChargeDensity,
                                         basisManagerTotalPot,
                                         basisManagerWaveFn,