atomCenteredPostProcessing.h

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#ifndef ATOMCENTEREDOORBTIALPOSTPROCESING_H
#define ATOMCENTEREDOORBTIALPOSTPROCESING_H
 
#include "vector"
#include "map"
#include "AtomCenteredSphericalFunctionValenceDensitySpline.h"
#include "AtomCenteredSphericalFunctionCoreDensitySpline.h"
#include "AtomCenteredSphericalFunctionLocalPotentialSpline.h"
#include "AtomCenteredSphericalFunctionProjectorSpline.h"
#include "AtomCenteredSphericalFunctionContainer.h"
#include "AtomicCenteredNonLocalOperator.h"
#include <memory>
#include <MemorySpaceType.h>
#include <headers.h>
#include <TypeConfig.h>
#include <dftUtils.h>
#include "FEBasisOperations.h"
#include <BLASWrapper.h>
#include <xc.h>
#include <excManager.h>
#ifdef _OPENMP
#  include <omp.h>
#else
#  define omp_get_thread_num() 0
#endif
namespace dftfe
{
  template <typename ValueType, dftfe::utils::MemorySpace memorySpace>
  class atomCenteredOrbitalsPostProcessing
  {
  public:
    atomCenteredOrbitalsPostProcessing(const MPI_Comm    &mpi_comm_parent,
                                       const MPI_Comm    &mpi_comm_domain,
                                       const std::string &scratchFolderName,
                                       const std::set<dftfe::uInt> &atomTypes,
                                       const bool           reproducibleOutput,
                                       const dftfe::Int     verbosity,
                                       const bool           useDevice,
                                       const dftParameters *dftParamsPtr);
    /**
     * @brief Initialises all the data members with addresses/values to/of dftClass.
     * @param[in] numEigenValues number of eigenvalues
     * @param[in] atomLocations atomic Coordinates
     * @param[in] imageIds image IDs of periodic cell
     * @param[in] periodicCoords coordinates of image atoms
     */
 
    void
    initialise(
      std::shared_ptr<
        dftfe::basis::
          FEBasisOperations<ValueType, double, dftfe::utils::MemorySpace::HOST>>
        basisOperationsHostPtr,
#if defined(DFTFE_WITH_DEVICE)
      std::shared_ptr<
        dftfe::basis::FEBasisOperations<ValueType,
                                        double,
                                        dftfe::utils::MemorySpace::DEVICE>>
        basisOperationsDevicePtr,
#endif
      std::shared_ptr<
        dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST>>
        BLASWrapperPtrHost,
#if defined(DFTFE_WITH_DEVICE)
      std::shared_ptr<
        dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::DEVICE>>
        BLASWrapperPtrDevice,
#endif
      dftfe::uInt                             sparsityPatternQuadratureId,
      dftfe::uInt                             nlpspQuadratureId,
      const std::vector<std::vector<double>> &atomLocations,
      dftfe::uInt                             numEigenValues);
 
 
    /**
     * @brief Initialises all the data members with addresses/values to/of dftClass.
     * @param[in] atomLocations atomic Coordinates
     * @param[in] imageIds image IDs of periodic cell
     * @param[in] periodicCoords coordinates of image atoms
     */
    void
    initialiseNonLocalContribution(
      const std::vector<dftfe::Int>          &imageIds,
      const std::vector<std::vector<double>> &periodicCoords,
      const std::vector<double>              &kPointWeights,
      const std::vector<double>              &kPointCoordinates,
      const bool                              updateNonlocalSparsity);
 
    void
    determineAtomsOfInterstPostProcessing(
      const std::vector<std::vector<double>> &atomCoordinates);
 
    const std::shared_ptr<
      AtomicCenteredNonLocalOperator<ValueType, memorySpace>>
    getNonLocalOperator();
 
    double
    smearFunction(double x, const dftParameters *dftParamsPtr);
 
    std::unordered_map<dftfe::uInt, std::string> LQnumToNameMap;
 
    void
    computeAtomCenteredEntries(
      const dftfe::utils::MemoryStorage<ValueType, memorySpace> *X,
      const dftfe::uInt                       totalNumWaveFunctions,
      const std::vector<std::vector<double>> &eigenValues,
      std::shared_ptr<
        dftfe::basis::FEBasisOperations<ValueType, double, memorySpace>>
        &basisOperationsPtr,
#if defined(DFTFE_WITH_DEVICE)
      std::shared_ptr<
        dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::DEVICE>>
        BLASWrapperPtrDevice,
#endif
      std::shared_ptr<
        dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST>>
                                 BLASWrapperPtrHost,
      const dftfe::uInt          quadratureIndex,
      const std::vector<double> &kPointWeights,
      const MPI_Comm            &interBandGroupComm,
      const MPI_Comm            &interpoolComm,
      const dftParameters       *dftParamsPtr,
      double                     fermiEnergy,
      dftfe::uInt                highestStateNscfSolve);
 
  private:
    const MPI_Comm             d_mpiCommParentPostProcessing;
    const MPI_Comm             d_mpiCommDomain;
    const dftfe::uInt          d_this_mpi_process;
    std::string                d_dftfeScratchFolderName;
    std::set<dftfe::uInt>      d_atomTypes;
    bool                       d_reproducible_output;
    dftfe::uInt                d_verbosity;
    bool                       d_useDevice;
    dealii::ConditionalOStream pcout;
    dftfe::uInt                d_sparsityPatternQuadratureId;
    dftfe::uInt                d_nlpspQuadratureId;
    dftfe::uInt                d_numEigenValues;
 
    void
    createAtomCenteredSphericalFunctionsForOrbitals();
 
 
    std::vector<std::vector<double>>   d_atomLocationsInterestPostProcessing;
    std::map<dftfe::uInt, dftfe::uInt> d_atomIdPostProcessingInterestToGlobalId;
 
    std::map<dftfe::uInt, std::vector<std::pair<dftfe::uInt, dftfe::uInt>>>
                        nlNumsMap;
    dealii::TimerOutput computing_timer;
 
    std::shared_ptr<AtomCenteredSphericalFunctionContainer>
      d_atomicOrbitalFnsContainer;
 
    std::map<std::pair<dftfe::uInt, dftfe::uInt>,
             std::shared_ptr<AtomCenteredSphericalFunctionBase>>
      d_atomicOrbitalFnsMap;
 
    std::shared_ptr<AtomicCenteredNonLocalOperator<ValueType, memorySpace>>
      d_nonLocalOperator;
 
    std::shared_ptr<
      dftfe::basis::
        FEBasisOperations<ValueType, double, dftfe::utils::MemorySpace::HOST>>
      d_BasisOperatorHostPtr;
 
 
    std::shared_ptr<
      dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST>>
      d_BLASWrapperHostPtr;
#if defined(DFTFE_WITH_DEVICE)
    std::shared_ptr<
      dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::DEVICE>>
      d_BLASWrapperDevicePtr;
    std::shared_ptr<
      dftfe::basis::
        FEBasisOperations<ValueType, double, dftfe::utils::MemorySpace::DEVICE>>
      d_BasisOperatorDevicePtr;
#endif
  };
} // namespace dftfe
 
#endif