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excDensityGGAClass.h
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excDensityGGAClass.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.
//
// ---------------------------------------------------------------------
//
#ifndef DFTFE_EXCDENSITYGGACLASS_H
#define DFTFE_EXCDENSITYGGACLASS_H
#include <xc.h>
#include <ExcSSDFunctionalBaseClass.h>
namespace dftfe
{
class NNGGA;
template <dftfe::utils::MemorySpace memorySpace>
class excDensityGGAClass : public ExcSSDFunctionalBaseClass<memorySpace>
{
public:
excDensityGGAClass(std::shared_ptr<xc_func_type> funcXPtr,
std::shared_ptr<xc_func_type> funcCPtr);
excDensityGGAClass(std::shared_ptr<xc_func_type> funcXPtr,
std::shared_ptr<xc_func_type> funcCPtr,
std::string modelXCInputFile);
~excDensityGGAClass();
void
computeOutputXCData(
AuxDensityMatrix<memorySpace> &auxDensityMatrix,
const std::vector<double> & quadPoints,
std::unordered_map<xcRemainderOutputDataAttributes, std::vector<double>>
&xDataOut,
std::unordered_map<xcRemainderOutputDataAttributes, std::vector<double>>
&cDataout) const override;
void
checkInputOutputDataAttributesConsistency(
const std::vector<xcRemainderOutputDataAttributes> &outputDataAttributes)
const override;
void
applyWaveFunctionDependentFuncDer(
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
updateWaveFunctionDependentFuncDer(
AuxDensityMatrix<memorySpace> &auxDensityMatrix,
const std::vector<double> & kPointWeights) override;
double
computeWaveFunctionDependentExcEnergy(
AuxDensityMatrix<memorySpace> &auxDensityMatrix,
const std::vector<double> & kPointWeights) override;
private:
NNGGA * d_NNGGAPtr;
std::shared_ptr<xc_func_type> d_funcXPtr;
std::shared_ptr<xc_func_type> d_funcCPtr;
std::vector<double> d_spacingFDStencil;
unsigned int d_vxcDivergenceTermFDStencilSize;
};
} // namespace dftfe
#endif // DFTFE_EXCDENSITYGGACLASS_H