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energyCalculator.h
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energyCalculator.h
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// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2022 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.
//
// ---------------------------------------------------------------------
//
#include <headers.h>
#include <dftd.h>
#include <excManager.h>
#include "dftParameters.h"
#include <FEBasisOperations.h>
#include <AuxDensityMatrix.h>
#ifndef energyCalculator_H_
# define energyCalculator_H_
namespace dftfe
{
namespace internalEnergy
{
template <typename T>
double
computeFieldTimesDensity(
const std::shared_ptr<
dftfe::basis::
FEBasisOperations<T, double, dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtr,
const unsigned int quadratureId,
const std::map<dealii::CellId, std::vector<double>> &fieldValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&densityQuadValues);
template <typename T>
double
computeFieldTimesDensityResidual(
const std::shared_ptr<
dftfe::basis::
FEBasisOperations<T, double, dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtr,
const unsigned int quadratureId,
const std::map<dealii::CellId, std::vector<double>> &fieldValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&densityQuadValuesIn,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&densityQuadValuesOut);
template <typename T>
double
computeFieldTimesDensity(
const std::shared_ptr<
dftfe::basis::
FEBasisOperations<T, double, dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtr,
const unsigned int quadratureId,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&fieldValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&densityQuadValues);
template <typename T>
double
computeFieldTimesDensityResidual(
const std::shared_ptr<
dftfe::basis::
FEBasisOperations<T, double, dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtr,
const unsigned int quadratureId,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&fieldValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&densityQuadValuesIn,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&densityQuadValuesOut);
void
printEnergy(const double bandEnergy,
const double totalkineticEnergy,
const double totalexchangeEnergy,
const double totalcorrelationEnergy,
const double totalElectrostaticEnergy,
const double dispersionEnergy,
const double totalEnergy,
const unsigned int numberAtoms,
const dealii::ConditionalOStream &pcout,
const bool reproducibleOutput,
const bool isPseudo,
const unsigned int verbosity,
const dftParameters & dftParams);
double
localBandEnergy(const std::vector<std::vector<double>> &eigenValues,
const std::vector<double> & kPointWeights,
const double fermiEnergy,
const double fermiEnergyUp,
const double fermiEnergyDown,
const double TVal,
const unsigned int spinPolarized,
const dealii::ConditionalOStream & scout,
const MPI_Comm & interpoolcomm,
const unsigned int lowerBoundKindex,
const unsigned int verbosity,
const dftParameters & dftParams);
double
nuclearElectrostaticEnergyLocal(
const distributedCPUVec<double> & phiTotRhoOut,
const std::vector<std::vector<double>> & localVselfs,
const std::map<dealii::CellId, std::vector<double>> &smearedbValues,
const std::map<dealii::CellId, std::vector<unsigned int>>
& smearedbNonTrivialAtomIds,
const dealii::DoFHandler<3> &dofHandlerElectrostatic,
const dealii::Quadrature<3> &quadratureElectrostatic,
const dealii::Quadrature<3> &quadratureSmearedCharge,
const std::map<dealii::types::global_dof_index, double>
& atomElectrostaticNodeIdToChargeMap,
const bool smearedNuclearCharges = false);
double
nuclearElectrostaticEnergyResidualLocal(
const distributedCPUVec<double> & phiTotRhoIn,
const distributedCPUVec<double> & phiTotRhoOut,
const std::map<dealii::CellId, std::vector<double>> &smearedbValues,
const std::map<dealii::CellId, std::vector<unsigned int>>
& smearedbNonTrivialAtomIds,
const dealii::DoFHandler<3> &dofHandlerElectrostatic,
const dealii::Quadrature<3> &quadratureSmearedCharge,
const std::map<dealii::types::global_dof_index, double>
& atomElectrostaticNodeIdToChargeMap,
const bool smearedNuclearCharges = false);
double
computeRepulsiveEnergy(
const std::vector<std::vector<double>> &atomLocationsAndCharge,
const bool isPseudopotential);
} // namespace internalEnergy
/**
* @brief Calculates the ksdft problem total energy and its components
*
* @author Sambit Das, Shiva Rudraraju, Phani Motamarri, Krishnendu Ghosh
*/
class energyCalculator
{
public:
/**
* @brief Constructor
*
* @param mpi_comm_parent parent mpi communicator
* @param mpi_comm_domain mpi communicator of domain decomposition
* @param interpool_comm mpi interpool communicator over k points
* @param interBandGroupComm mpi interpool communicator over band groups
*/
energyCalculator(const MPI_Comm & mpi_comm_parent,
const MPI_Comm & mpi_comm_domain,
const MPI_Comm & interpool_comm,
const MPI_Comm & interBandGroupComm,
const dftParameters &dftParams);
/**
* Computes total energy of the ksdft problem in the current state and also
* prints the individual components of the energy
*
* @param dofHandlerElectrostatic p refined DoFHandler object used for re-computing
* the electrostatic fields using the ground state electron density. If
* electrostatics is not recomputed on p refined mesh, use
* dofHandlerElectronic for this argument.
* @param dofHandlerElectronic DoFHandler object on which the electrostatics for the
* eigen solve are computed.
* @param quadratureElectrostatic qudarature object for dofHandlerElectrostatic.
* @param quadratureElectronic qudarature object for dofHandlerElectronic.
* @param eigenValues eigenValues for each k point.
* @param kPointWeights
* @param fermiEnergy
* @param funcX exchange functional object.
* @param funcC correlation functional object.
* @param phiTotRhoIn nodal vector field of total electrostatic potential using input
* electron density to an eigensolve. This vector field is based on
* dofHandlerElectronic.
* @param phiTotRhoOut nodal vector field of total electrostatic potential using output
* electron density to an eigensolve. This vector field is based on
* dofHandlerElectrostatic.
* @param rhoInValues cell quadrature data of input electron density to an eigensolve. This
* data must correspond to quadratureElectronic.
* @param rhoOutValues cell quadrature data of output electron density of an eigensolve. This
* data must correspond to quadratureElectronic.
* @param rhoOutValuesElectrostatic cell quadrature data of output electron density of an eigensolve
* evaluated on a p refined mesh. This data corresponds to
* quadratureElectrostatic.
* @param gradRhoInValues cell quadrature data of input gradient electron density
* to an eigensolve. This data must correspond to quadratureElectronic.
* @param gradRhoOutValues cell quadrature data of output gradient electron density
* of an eigensolve. This data must correspond to quadratureElectronic.
* @param localVselfs peak vselfs of local atoms in each vself bin
* @param atomElectrostaticNodeIdToChargeMap map between locally processor atom global node ids
* of dofHandlerElectrostatic to atom charge value.
* @param numberGlobalAtoms
* @param lowerBoundKindex global k index of lower bound of the local k point set in the current pool
* @param if scf is converged
* @param print
*
* @return total energy
*/
double
computeEnergy(
const std::shared_ptr<
dftfe::basis::FEBasisOperations<dataTypes::number,
double,
dftfe::utils::MemorySpace::HOST>>
&basisOperationsPtr,
const std::shared_ptr<
dftfe::basis::
FEBasisOperations<double, double, dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtrElectro,
const unsigned int densityQuadratureID,
const unsigned int densityQuadratureIDElectro,
const unsigned int smearedChargeQuadratureIDElectro,
const unsigned int lpspQuadratureIDElectro,
const std::vector<std::vector<double>> &eigenValues,
const std::vector<double> & kPointWeights,
const double fermiEnergy,
const double fermiEnergyUp,
const double fermiEnergyDown,
const std::shared_ptr<excManager> excManagerPtr,
const dispersionCorrection & dispersionCorr,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&phiTotRhoInValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
& phiTotRhoOutValues,
const distributedCPUVec<double> &phiTotRhoOut,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&densityInValues,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&densityOutValues,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&gradDensityOutValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
& rhoOutValuesLpsp,
std::shared_ptr<AuxDensityMatrix> auxDensityXCInRepresentationPtr,
std::shared_ptr<AuxDensityMatrix> auxDensityXCOutRepresentationPtr,
const std::map<dealii::CellId, std::vector<double>> &smearedbValues,
const std::map<dealii::CellId, std::vector<unsigned int>>
& smearedbNonTrivialAtomIds,
const std::vector<std::vector<double>> &localVselfs,
const std::map<dealii::CellId, std::vector<double>> &pseudoLocValues,
const std::map<dealii::types::global_dof_index, double>
& atomElectrostaticNodeIdToChargeMap,
const unsigned int numberGlobalAtoms,
const unsigned int lowerBoundKindex,
const unsigned int scfConverged,
const bool print,
const bool smearedNuclearCharges = false);
double
computeEnergyResidual(
const std::shared_ptr<
dftfe::basis::FEBasisOperations<dataTypes::number,
double,
dftfe::utils::MemorySpace::HOST>>
&basisOperationsPtr,
const std::shared_ptr<
dftfe::basis::
FEBasisOperations<double, double, dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtrElectro,
const unsigned int densityQuadratureID,
const unsigned int densityQuadratureIDElectro,
const unsigned int smearedChargeQuadratureIDElectro,
const unsigned int lpspQuadratureIDElectro,
const std::shared_ptr<excManager> excManagerPtr,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
&phiTotRhoInValues,
const dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>
& phiTotRhoOutValues,
const distributedCPUVec<double> &phiTotRhoIn,
const distributedCPUVec<double> &phiTotRhoOut,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&densityInValues,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&densityOutValues,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&gradDensityInValues,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
& gradDensityOutValues,
std::shared_ptr<AuxDensityMatrix> AuxDensityXCInRepresentationPtr,
std::shared_ptr<AuxDensityMatrix> AuxDensityXCOutRepresentationPtr,
const std::map<dealii::CellId, std::vector<double>> &smearedbValues,
const std::map<dealii::CellId, std::vector<unsigned int>>
& smearedbNonTrivialAtomIds,
const std::vector<std::vector<double>> &localVselfs,
const std::map<dealii::types::global_dof_index, double>
& atomElectrostaticNodeIdToChargeMap,
const bool smearedNuclearCharges);
void
computeXCEnergyTermsSpinPolarized(
const std::shared_ptr<
dftfe::basis::FEBasisOperations<dataTypes::number,
double,
dftfe::utils::MemorySpace::HOST>>
& basisOperationsPtr,
const unsigned int quadratureId,
const std::shared_ptr<excManager> excManagerPtr,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
&densityInValues,
const std::vector<
dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>>
& gradDensityOutValues,
std::shared_ptr<AuxDensityMatrix> AuxDensityXCInRepresentationPtr,
std::shared_ptr<AuxDensityMatrix> auxDensityXCOutRepresentationPtr,
double & exchangeEnergy,
double & correlationEnergy,
double & excCorrPotentialTimesRho);
double
computeEntropicEnergy(const std::vector<std::vector<double>> &eigenValues,
const std::vector<double> & kPointWeights,
const double fermiEnergy,
const double fermiEnergyUp,
const double fermiEnergyDown,
const bool isSpinPolarized,
const bool isConstraintMagnetization,
const double temperature) const;
private:
const MPI_Comm d_mpiCommParent;
const MPI_Comm mpi_communicator;
const MPI_Comm interpoolcomm;
const MPI_Comm interBandGroupComm;
const dftParameters &d_dftParams;
/// parallel message stream
dealii::ConditionalOStream pcout;
};
} // namespace dftfe
#endif // energyCalculator_H_