ElectrostaticONCVNonLocFE.h

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 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeElectrostaticONCVNonLocFE_h
#define dftefeElectrostaticONCVNonLocFE_h
 
#include <utils/MemorySpaceType.h>
#include <linearAlgebra/MultiVector.h>
#include <ksdft/ElectrostaticFE.h>
#include <basis/FEBasisDataStorage.h>
#include <quadrature/QuadratureValuesContainer.h>
#include <basis/FEBasisManager.h>
#include <linearAlgebra/LinearSolverFunction.h>
#include <electrostatics/PoissonLinearSolverFunctionFE.h>
#include <linearAlgebra/LinearAlgebraProfiler.h>
#include <linearAlgebra/CGLinearSolver.h>
#include <utils/ConditionalOStream.h>
#include <electrostatics/PoissonSolverDealiiMatrixFreeFE.h>
#include <basis/AtomCenterNonLocalOpContextFE.h>
#include <atoms/AtomSevereFunction.h>
#include <ksdft/ElectrostaticLocalFE.h>
 
namespace dftefe
{
  namespace ksdft
  {
    template <typename ValueTypeBasisData,
              typename ValueTypeBasisCoeff,
              typename ValueTypeWaveFnBasis,
              typename ValueTypeWaveFnCoeff,
              utils::MemorySpace memorySpace,
              size_type          dim>
    class ElectrostaticONCVNonLocFE
      : public ElectrostaticFE<ValueTypeBasisData,
                               ValueTypeBasisCoeff,
                               ValueTypeWaveFnBasis,
                               memorySpace,
                               dim>
    {
    public:
      using ValueType = typename ElectrostaticFE<ValueTypeBasisData,
                                                 ValueTypeBasisCoeff,
                                                 ValueTypeWaveFnBasis,
                                                 memorySpace,
                                                 dim>::ValueType;
      using Storage   = typename ElectrostaticFE<ValueTypeBasisData,
                                               ValueTypeBasisCoeff,
                                               ValueTypeWaveFnBasis,
                                               memorySpace,
                                               dim>::Storage;
      using RealType  = typename ElectrostaticFE<ValueTypeBasisData,
                                                ValueTypeBasisCoeff,
                                                ValueTypeWaveFnBasis,
                                                memorySpace,
                                                dim>::RealType;
 
    public:
      // used if analytical vself canellation route taken
      ElectrostaticONCVNonLocFE(
        const std::vector<utils::Point> &atomCoordinates,
        const std::vector<double> &      atomCharges,
        const std::vector<std::string> & atomSymbolVec,
        const std::shared_ptr<atoms::AtomSphericalDataContainer>
                      atomSphericalDataContainerPSP,
        const double &smearedChargeRadius,
        const quadrature::QuadratureValuesContainer<RealType, memorySpaceHost>
          &                                               electronChargeDensity,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeBasisCoeff,
                                                    ValueTypeBasisData,
                                                    memorySpaceHost,
                                                    dim>> feBMTotalCharge,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeWaveFnCoeff,
                                                    ValueTypeWaveFnBasis,
                                                    memorySpace,
                                                    dim>> feBMWaveFn,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDTotalChargeStiffnessMatrix,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDNuclearChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDElectronicChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDHamiltonian,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDAtomCenterNonLocalOperator,
        std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                        linAlgOpContext,
        const size_type maxCellBlock,
        const size_type maxWaveFnBlock,
        const bool      useDealiiMatrixFreePoissonSolve = true,
        SpinMode        spinMode = SpinMode::Unpolarized);
 
      // used if delta rho approach is taken with phi total from 1D KS solve
      // with analytical vself energy cancellation
      ElectrostaticONCVNonLocFE(
        const std::vector<utils::Point> &atomCoordinates,
        const std::vector<double> &      atomCharges,
        const std::vector<std::string> & atomSymbolVec,
        const std::shared_ptr<atoms::AtomSphericalDataContainer>
                      atomSphericalDataContainerPSP,
        const double &smearedChargeRadius,
        const atoms::AtomSuperpositionFunction<memorySpace>
          &atomicTotalElectroPotentialFunction,
        const atoms::AtomSuperpositionFunction<memorySpace>
          &atomicElectronicChargeDensityFunction,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeBasisCoeff,
                                                    ValueTypeBasisData,
                                                    memorySpaceHost,
                                                    dim>>
          feBMTotalCharge, // will be same as bc of totalCharge -
                           // atomicTotalCharge
        std::shared_ptr<const basis::FEBasisManager<ValueTypeWaveFnCoeff,
                                                    ValueTypeWaveFnBasis,
                                                    memorySpace,
                                                    dim>> feBMWaveFn,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDTotalChargeStiffnessMatrix,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDNuclearChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDElectronicChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDHamiltonian,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDAtomCenterNonLocalOperator,
        std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
                        linAlgOpContext,
        const size_type maxCellBlock,
        const size_type maxWaveFnBlock,
        const std::unordered_map<std::string,
                                 std::shared_ptr<atoms::AtomTCIASpline>>
                   fieldToTCIASplineMap            = {},
        const bool useDealiiMatrixFreePoissonSolve = true,
        SpinMode   spinMode                        = SpinMode::Unpolarized);
 
      ~ElectrostaticONCVNonLocFE() = default;
 
      // // used if analytical vself canellation route taken
      void
      reinitBasis(
        const std::vector<utils::Point> &                 atomCoordinates,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeBasisCoeff,
                                                    ValueTypeBasisData,
                                                    memorySpaceHost,
                                                    dim>> feBMTotalCharge,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeWaveFnCoeff,
                                                    ValueTypeWaveFnBasis,
                                                    memorySpace,
                                                    dim>> feBMWaveFn,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDTotalChargeStiffnessMatrix,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDNuclearChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDElectronicChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDHamiltonian,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDAtomCenterNonLocalOperator);
 
      // used if delta rho approach is taken with phi total from 1D KS solve
      // with analytical vself energy cancellation
      void
      reinitBasis(
        const std::vector<utils::Point> &atomCoordinates,
        const atoms::AtomSuperpositionFunction<memorySpace>
          &atomicTotalElectroPotentialFunction,
        const atoms::AtomSuperpositionFunction<memorySpace>
          &atomicElectronicChargeDensityFunction,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeBasisCoeff,
                                                    ValueTypeBasisData,
                                                    memorySpaceHost,
                                                    dim>> feBMTotalCharge,
        std::shared_ptr<const basis::FEBasisManager<ValueTypeWaveFnCoeff,
                                                    ValueTypeWaveFnBasis,
                                                    memorySpace,
                                                    dim>> feBMWaveFn,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDTotalChargeStiffnessMatrix,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDNuclearChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpaceHost>>
          feBDElectronicChargeRhs,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDHamiltonian,
        std::shared_ptr<
          const basis::FEBasisDataStorage<ValueTypeWaveFnBasis, memorySpace>>
          feBDAtomCenterNonLocalOperator);
 
      void
      reinitField(
        const quadrature::QuadratureValuesContainer<RealType, memorySpaceHost>
          &electronChargeDensity);
 
      void
      getLocal(Storage &cellWiseStorage) const override;
 
      void
      applyNonLocal(
        linearAlgebra::MultiVector<ValueTypeWaveFnCoeff, memorySpace> &X,
        linearAlgebra::MultiVector<ValueTypeWaveFnCoeff, memorySpace> &Y,
        bool updateGhostX,
        bool updateGhostY) const override;
 
      bool
      hasLocalComponent() const override;
 
      bool
      hasNonLocalComponent() const override;
 
      void
      evalEnergy(
        const std::vector<RealType> &occupation,
        linearAlgebra::MultiVector<ValueTypeWaveFnCoeff, memorySpace> &X);
 
      RealType
      getEnergy() const override;
 
      std::vector<quadrature::QuadratureValuesContainer<ValueType, memorySpace>>
      getFunctionalDerivative() const override;
 
      std::shared_ptr<
        const basis::AtomCenterNonLocalOpContextFE<ValueTypeWaveFnBasis,
                                                   ValueTypeWaveFnCoeff,
                                                   memorySpace,
                                                   dim>>
      getAtomCenterNonLocalOpContextFE() const;
 
    private:
      std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace>>
        d_linAlgOpContext;
      std::shared_ptr<atoms::AtomSphericalDataContainer>
        d_atomSphericalDataContainerPSP;
      std::shared_ptr<const atoms::AtomSevereFunction<memorySpace>>
        d_atomVLocFunction;
      std::shared_ptr<
        const basis::AtomCenterNonLocalOpContextFE<ValueTypeWaveFnBasis,
                                                   ValueTypeWaveFnCoeff,
                                                   memorySpace,
                                                   dim>>
        d_atomNonLocOpContext;
      std::shared_ptr<ElectrostaticLocalFE<ValueTypeBasisData,
                                           ValueTypeBasisCoeff,
                                           ValueTypeWaveFnBasis,
                                           memorySpace,
                                           dim>>
                                     d_electrostaticLocal;
      RealType                       d_energy;
      const size_type                d_numComponents;
      utils::ConditionalOStream      d_rootCout;
      const utils::mpi::MPIComm      d_mpiComm;
      const size_type                d_maxCellBlock;
      const size_type                d_maxWaveFnBlock;
      const std::vector<std::string> d_atomSymbolVec;
      bool                           d_isNonLocPSP;
      SpinMode                       d_spinMode;
 
      std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace>>
        d_psiBatchSmall, d_psiBatch, d_YBatch, d_YBatchSmall;
      std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace>>
        d_mpiPatternP2P;
 
      const std::vector<double> d_atomCharges;
      const double              d_smearedChargeRadius;
 
    }; // end of class ElectrostaticONCVNonLocFE
  }    // end of namespace ksdft
} // end of namespace dftefe
#include <ksdft/ElectrostaticONCVNonLocFE.t.cpp>
#endif // dftefeElectrostaticONCVNonLocFE_h