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Merged in kerkerFinal (pull request #326)
Kerker mixing implemented using Helmholtz solve on 2p DoFHandler and nodal-mixing on 2p DofHandler Approved-by: Sambit Das <[email protected]>
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| // --------------------------------------------------------------------- | ||
| // | ||
| // Copyright (c) 2019-2020 The Regents of the University of Michigan and DFT-FE authors. | ||
| // | ||
| // This file is part of the DFT-FE code. | ||
| // | ||
| // The DFT-FE code is free software; you can use it, redistribute | ||
| // it, and/or modify it under the terms of the GNU Lesser General | ||
| // Public License as published by the Free Software Foundation; either | ||
| // version 2.1 of the License, or (at your option) any later version. | ||
| // The full text of the license can be found in the file LICENSE at | ||
| // the top level of the DFT-FE distribution. | ||
| // | ||
| // --------------------------------------------------------------------- | ||
| // | ||
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| #include <dealiiLinearSolverProblem.h> | ||
| #include <triangulationManager.h> | ||
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| #ifndef kerkerSolverProblem_H_ | ||
| #define kerkerSolverProblem_H_ | ||
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| namespace dftfe { | ||
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| /** | ||
| * @brief poisson solver problem class template. template parameter FEOrder | ||
| * is the finite element polynomial order | ||
| * | ||
| * @author Phani Motamarri | ||
| */ | ||
| template<unsigned int FEOrder> | ||
| class kerkerSolverProblem: public dealiiLinearSolverProblem { | ||
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| public: | ||
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| /// Constructor | ||
| kerkerSolverProblem(const MPI_Comm &mpi_comm); | ||
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| /** | ||
| * @brief initialize the matrix-free data structures | ||
| * | ||
| * @param matrixFreeData structure to hold quadrature rule, constraints vector and appropriate dofHandler | ||
| * @param constraintMatrix to hold constraints in the given problem | ||
| * @param x vector to be initialized using matrix-free object | ||
| * | ||
| */ | ||
| void init(dealii::MatrixFree<3,double> & matrixFreeData, | ||
| dealii::ConstraintMatrix & constraintMatrix, | ||
| vectorType & x); | ||
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| /** | ||
| * @brief reinitialize data structures . | ||
| * | ||
| * @param x vector to store initial guess and solution | ||
| * @param gradResidualValues stores the gradient of difference of input electron-density and output electron-density | ||
| * @param kerkerMixingParameter used in Kerker mixing scheme which usually represents Thomas Fermi wavevector (k_{TF}**2). | ||
| * | ||
| */ | ||
| void reinit(vectorType & x, | ||
| const std::map<dealii::CellId,std::vector<double> > & gradResidualValues, | ||
| double kerkerMixingParameter); | ||
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| /** | ||
| * @brief get the reference to x field | ||
| * | ||
| * @return reference to x field. Assumes x field data structure is already initialized | ||
| */ | ||
| vectorType & getX(); | ||
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| /** | ||
| * @brief Compute A matrix multipled by x. | ||
| * | ||
| */ | ||
| void vmult(vectorType &Ax, | ||
| const vectorType &x) const; | ||
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| /** | ||
| * @brief Compute right hand side vector for the problem Ax = rhs. | ||
| * | ||
| * @param rhs vector for the right hand side values | ||
| */ | ||
| void computeRhs(vectorType & rhs); | ||
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| /** | ||
| * @brief Jacobi preconditioning. | ||
| * | ||
| */ | ||
| void precondition_Jacobi(vectorType& dst, | ||
| const vectorType& src, | ||
| const double omega) const; | ||
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| /** | ||
| * @brief distribute x to the constrained nodes. | ||
| * | ||
| */ | ||
| void distributeX(); | ||
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| /// function needed by dealii to mimic SparseMatrix for Jacobi preconditioning | ||
| void subscribe (const char *identifier=0) const{}; | ||
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| /// function needed by dealii to mimic SparseMatrix for Jacobi preconditioning | ||
| void unsubscribe (const char *identifier=0) const{}; | ||
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| /// function needed by dealii to mimic SparseMatrix | ||
| bool operator!= (double val) const {return true;}; | ||
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| private: | ||
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| /** | ||
| * @brief required for the cell_loop operation in dealii's MatrixFree class | ||
| * | ||
| */ | ||
| void AX (const dealii::MatrixFree<3,double> & matrixFreeData, | ||
| vectorType &dst, | ||
| const vectorType &src, | ||
| const std::pair<unsigned int,unsigned int> &cell_range) const; | ||
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| /** | ||
| * @brief Compute the diagonal of A. | ||
| * | ||
| */ | ||
| void computeDiagonalA(); | ||
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| /// storage for diagonal of the A matrix | ||
| vectorType d_diagonalA; | ||
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| /// pointer to the x vector being solved for | ||
| vectorType * d_xPtr; | ||
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| //kerker mixing constant | ||
| double d_gamma; | ||
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| /// pointer to electron density cell and grad residual data | ||
| const std::map<dealii::CellId,std::vector<double> >* d_quadGradResidualValuesPtr; | ||
| const dealii::DoFHandler<3> * d_dofHandlerPRefinedPtr; | ||
| const dealii::ConstraintMatrix * d_constraintMatrixPRefinedPtr; | ||
| const dealii::MatrixFree<3,double> * d_matrixFreeDataPRefinedPtr; | ||
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| const MPI_Comm mpi_communicator; | ||
| const unsigned int n_mpi_processes; | ||
| const unsigned int this_mpi_process; | ||
| dealii::ConditionalOStream pcout; | ||
| }; | ||
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| } | ||
| #endif // kerkerSolverProblem_H_ |
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