Merged in hubbardOpt (pull request #633)

HubbardOpt Approved-by: Sambit Das Approved-by: Kartick Ramakrishnan
dftfeDevelopers · Oct 1, 2024 · e4a48de · e4a48de
2 parents 3df9b89 + 87f6a62
commit e4a48de
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Showing 25 changed files with 6,055 additions and 329 deletions.
diff --git a/include/ExcDFTPlusU.h b/include/ExcDFTPlusU.h
@@ -40,20 +40,10 @@ namespace dftfe
         &                                                                src,
       dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
       const unsigned int inputVecSize,
-      const double       factor,
       const unsigned int kPointIndex,
       const unsigned int spinIndex) override;
 
     void
-    applyWaveFunctionDependentFuncDerWrtPsiCheby(
-      const dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
-        &                                                                src,
-      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
-      const unsigned int inputVecSize,
-      const double       factor,
-      const unsigned int kPointIndex,
-      const unsigned int spinIndex) override;
-    void
     updateWaveFunctionDependentFuncDerWrtPsi(
       const std::shared_ptr<AuxDensityMatrix<memorySpace>> &auxDensityMatrixPtr,
       const std::vector<double> &kPointWeights) override;
@@ -86,6 +76,9 @@ namespace dftfe
       const std::vector<xcRemainderOutputDataAttributes> &outputDataAttributes)
       const override;
 
+    void
+    reinitKPointDependentVariables(unsigned int kPointIndex) override;
+
     void
     initialiseHubbardClass(
       const MPI_Comm &mpi_comm_parent,

diff --git a/include/ExcSSDFunctionalBaseClass.h b/include/ExcSSDFunctionalBaseClass.h
@@ -100,7 +100,6 @@ namespace dftfe
      * Similarly for dst, accumulateLocallyOwned() should be called in HX()
      * after this function is called. param[in] src The input vector param[out]
      * dst The output vector param[in] inputVecSize The size of the input vector
-     * param[in] factor the factor with which the output is scaled in HX()
      * param[in] kPointIndex the k point for which the HX() is called
      * param[in] spinIndex the spin index for which the HX() is called
      */
@@ -110,30 +109,6 @@ namespace dftfe
         &                                                                src,
       dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
       const unsigned int inputVecSize,
-      const double       factor,
-      const unsigned int kPointIndex,
-      const unsigned int spinIndex) = 0;
-
-
-    /*
-     * @brief The apply function that will be called in HXCheby().
-     * The distribute() and updateGhostValues() for src
-     * has to be called before this function.
-     * Similarly, for dst, accumulateLocallyOwned() should be called in
-     * HXCheby() after this function is called. param[in] src The input vector
-     * param[out] dst The output vector
-     * param[in] inputVecSize The size of the input vector
-     * param[in] factor the factor with which the output is scaled in HX()
-     * param[in] kPointIndex the k point for which the HX() is called
-     * param[in] spinIndex the spin index for which the HX() is called
-     */
-    virtual void
-    applyWaveFunctionDependentFuncDerWrtPsiCheby(
-      const dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
-        &                                                                src,
-      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
-      const unsigned int inputVecSize,
-      const double       factor,
       const unsigned int kPointIndex,
       const unsigned int spinIndex) = 0;
 
@@ -194,6 +169,9 @@ namespace dftfe
       const std::vector<xcRemainderOutputDataAttributes> &outputDataAttributes)
       const = 0;
 
+    virtual void
+    reinitKPointDependentVariables(unsigned int kPointIndex) = 0;
+
   protected:
     const std::vector<DensityDescriptorDataAttributes>
       d_densityDescriptorAttributesList;

diff --git a/include/KohnShamHamiltonianOperator.h b/include/KohnShamHamiltonianOperator.h
@@ -27,7 +27,6 @@
 #include <oncvClass.h>
 #include <AuxDensityMatrix.h>
 
-//  ************* For debugging purposes only. Remove afterwards
 #include "hubbardClass.h"
 
 namespace dftfe
@@ -298,12 +297,13 @@ namespace dftfe
 
     std::shared_ptr<hubbard<dataTypes::number, memorySpace>> d_hubbardClassPtr;
     bool                                                     d_useHubbard;
+    dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
+      d_srcNonLocalTemp;
+    dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
+      d_dstNonLocalTemp;
 
-    // dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
-    //  d_hubbNonLocalProjectorTimesVectorBlock;
-
-    // dftfe::utils::MemoryStorage<dataTypes::number, memorySpace>
-    //  d_cellWaveFunctionMatrixSrcHubb;
+    dftfe::utils::MemoryStorage<dftfe::global_size_type, memorySpace>
+      d_mapNodeIdToProcId;
   };
 } // namespace dftfe
 #endif
diff --git a/include/excDensityGGAClass.h b/include/excDensityGGAClass.h
@@ -57,17 +57,6 @@ namespace dftfe
         &                                                                src,
       dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
       const unsigned int inputVecSize,
-      const double       factor,
-      const unsigned int kPointIndex,
-      const unsigned int spinIndex) override;
-
-    void
-    applyWaveFunctionDependentFuncDerWrtPsiCheby(
-      const dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
-        &                                                                src,
-      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
-      const unsigned int inputVecSize,
-      const double       factor,
       const unsigned int kPointIndex,
       const unsigned int spinIndex) override;
 
@@ -86,6 +75,9 @@ namespace dftfe
     double
     getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override;
 
+    void
+    reinitKPointDependentVariables(unsigned int kPointIndex) override;
+
   private:
     NNGGA *                       d_NNGGAPtr;
     std::shared_ptr<xc_func_type> d_funcXPtr;

diff --git a/include/excDensityLDAClass.h b/include/excDensityLDAClass.h
@@ -56,17 +56,6 @@ namespace dftfe
         &                                                                src,
       dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
       const unsigned int inputVecSize,
-      const double       factor,
-      const unsigned int kPointIndex,
-      const unsigned int spinIndex) override;
-
-    void
-    applyWaveFunctionDependentFuncDerWrtPsiCheby(
-      const dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
-        &                                                                src,
-      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
-      const unsigned int inputVecSize,
-      const double       factor,
       const unsigned int kPointIndex,
       const unsigned int spinIndex) override;
 
@@ -85,6 +74,9 @@ namespace dftfe
     double
     getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override;
 
+    void
+    reinitKPointDependentVariables(unsigned int kPointIndex) override;
+
   private:
     NNLDA *                       d_NNLDAPtr;
     std::shared_ptr<xc_func_type> d_funcXPtr;

diff --git a/include/excDensityLLMGGAClass.h b/include/excDensityLLMGGAClass.h
@@ -43,17 +43,6 @@ namespace dftfe
         &                                                                src,
       dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
       const unsigned int inputVecSize,
-      const double       factor,
-      const unsigned int kPointIndex,
-      const unsigned int spinIndex) override;
-
-    void
-    applyWaveFunctionDependentFuncDerWrtPsiCheby(
-      const dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
-        &                                                                src,
-      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
-      const unsigned int inputVecSize,
-      const double       factor,
       const unsigned int kPointIndex,
       const unsigned int spinIndex) override;
 
@@ -72,6 +61,9 @@ namespace dftfe
     double
     getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override;
 
+    void
+    reinitKPointDependentVariables(unsigned int kPointIndex) override;
+
   private:
     NNLLMGGA *                    d_NNLLMGGAPtr;
     std::shared_ptr<xc_func_type> d_funcXPtr;

diff --git a/include/hubbardClass.h b/include/hubbardClass.h
@@ -166,24 +166,6 @@ namespace dftfe
       const dftfe::linearAlgebra::MultiVector<ValueType, memorySpace> &src,
       dftfe::linearAlgebra::MultiVector<ValueType, memorySpace> &      dst,
       const unsigned int inputVecSize,
-      const double       factor,
-      const unsigned int kPointIndex,
-      const unsigned int spinIndex);
-
-    /*
-     * @brief This function is similar to above
-     * but used in HXCheby(). A different function is required from above as the
-     * src requires a different initialisation
-     *  V_h \psi^{\sigma}_i = \sum_{I} | \phi^{I}_m>  A^{I \sigma}_{m m'} < \phi^{I}_m' | \psi^{\sigma}_i >
-     *  Where A is the coupling matrix. In the case of hubbard, it is a dense
-     * matrix for each atom I.
-     */
-    void
-    applyPotentialDueToHubbardCorrectionCheby(
-      const dftfe::linearAlgebra::MultiVector<ValueType, memorySpace> &src,
-      dftfe::linearAlgebra::MultiVector<ValueType, memorySpace> &      dst,
-      const unsigned int inputVecSize,
-      const double       factor,
       const unsigned int kPointIndex,
       const unsigned int spinIndex);
 

diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -1974,6 +1974,17 @@ namespace dftfe
                     dealii::ExcMessage(
                       "open mp is not compatible with hubbard "));
 
+        AssertThrow(d_dftParamsPtr->mixingMethod != "LOW_RANK_DIELECM_PRECOND",
+                    dealii::ExcMessage(
+                      "LRDM preconditioner is not compatible with hubbard "));
+
+        // band group parallelization data structures
+        const unsigned int numberBandGroups =
+          dealii::Utilities::MPI::n_mpi_processes(interBandGroupComm);
+
+        AssertThrow(numberBandGroups == 1,
+                    dealii::ExcMessage(
+                      "Band parallelisation is not compatible with hubbard "));
 
         AssertThrow(
           d_dftParamsPtr->overlapComputeCommunCheby == false,