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kohnShamDFTOperator.cc
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kohnShamDFTOperator.cc
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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.
//
// ---------------------------------------------------------------------
//
// @author Shiva Rudraraju, Phani Motamarri, Sambit Das
//
#include <dft.h>
#include <dftParameters.h>
#include <dftUtils.h>
#include <kohnShamDFTOperator.h>
#include <linearAlgebraOperations.h>
#include <linearAlgebraOperationsInternal.h>
#include <vectorUtilities.h>
namespace dftfe
{
#include "computeLocalAndNonLocalHamiltonianTimesX.cc"
#include "computeNonLocalHamiltonianTimesXMemoryOpt.cc"
#include "hamiltonianMatrixCalculator.cc"
#include "matrixVectorProductImplementations.cc"
#include "shapeFunctionDataCalculator.cc"
//
// constructor
//
template <unsigned int FEOrder, unsigned int FEOrderElectro>
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::kohnShamDFTOperatorClass(
dftClass<FEOrder, FEOrderElectro> *_dftPtr,
const MPI_Comm & mpi_comm_parent,
const MPI_Comm & mpi_comm_domain)
: dftPtr(_dftPtr)
, d_kPointIndex(0)
, d_numberNodesPerElement(_dftPtr->matrix_free_data.get_dofs_per_cell(
dftPtr->d_densityDofHandlerIndex))
, d_numberCellsLocallyOwned(_dftPtr->matrix_free_data.n_physical_cells())
, d_isStiffnessMatrixExternalPotCorrComputed(false)
, d_mpiCommParent(mpi_comm_parent)
, mpi_communicator(mpi_comm_domain)
, n_mpi_processes(Utilities::MPI::n_mpi_processes(mpi_comm_domain))
, this_mpi_process(Utilities::MPI::this_mpi_process(mpi_comm_domain))
, pcout(std::cout, (Utilities::MPI::this_mpi_process(mpi_comm_parent) == 0))
, computing_timer(mpi_comm_domain,
pcout,
TimerOutput::never,
TimerOutput::wall_times)
, operatorDFTClass(mpi_comm_domain,
_dftPtr->getMatrixFreeData(),
_dftPtr->constraintsNoneDataInfo)
{}
//
// initialize kohnShamDFTOperatorClass object
//
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::init()
{
computing_timer.enter_subsection("kohnShamDFTOperatorClass setup");
dftPtr->matrix_free_data.initialize_dof_vector(
d_invSqrtMassVector, dftPtr->d_densityDofHandlerIndex);
d_sqrtMassVector.reinit(d_invSqrtMassVector);
//
// compute mass vector
//
computeMassVector(dftPtr->dofHandler,
dftPtr->constraintsNone,
d_sqrtMassVector,
d_invSqrtMassVector);
operatorDFTClass::setInvSqrtMassVector(d_invSqrtMassVector);
d_cellHamiltonianMatrix.clear();
d_cellHamiltonianMatrix.resize(dftPtr->d_kPointWeights.size() *
(1 + dftPtr->d_dftParamsPtr->spinPolarized));
vectorTools::classifyInteriorSurfaceNodesInCell(
dftPtr->matrix_free_data,
dftPtr->d_densityDofHandlerIndex,
d_nodesPerCellClassificationMap);
vectorTools::classifyInteriorSurfaceNodesInGlobalArray(
dftPtr->matrix_free_data,
dftPtr->d_densityDofHandlerIndex,
dftPtr->constraintsNone,
d_nodesPerCellClassificationMap,
d_globalArrayClassificationMap);
computing_timer.leave_subsection("kohnShamDFTOperatorClass setup");
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::resetExtPotHamFlag()
{
d_isStiffnessMatrixExternalPotCorrComputed = false;
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::reinit(
const unsigned int numberWaveFunctions,
distributedCPUVec<dataTypes::number> &flattenedArray,
bool flag)
{
if (flag)
vectorTools::createDealiiVector<dataTypes::number>(
dftPtr->matrix_free_data.get_vector_partitioner(),
numberWaveFunctions,
flattenedArray);
if (dftPtr->d_dftParamsPtr->isPseudopotential)
{
vectorTools::createDealiiVector<dataTypes::number>(
dftPtr->d_projectorKetTimesVectorPar[0].get_partitioner(),
numberWaveFunctions,
dftPtr->d_projectorKetTimesVectorParFlattened);
}
vectorTools::computeCellLocalIndexSetMap(
flattenedArray.get_partitioner(),
dftPtr->matrix_free_data,
dftPtr->d_densityDofHandlerIndex,
numberWaveFunctions,
d_flattenedArrayMacroCellLocalProcIndexIdMap,
d_flattenedArrayCellLocalProcIndexIdMap);
vectorTools::computeCellLocalIndexSetMap(
flattenedArray.get_partitioner(),
dftPtr->matrix_free_data,
dftPtr->d_densityDofHandlerIndex,
numberWaveFunctions,
d_FullflattenedArrayMacroCellLocalProcIndexIdMap,
d_normalCellIdToMacroCellIdMap,
d_macroCellIdToNormalCellIdMap,
d_FullflattenedArrayCellLocalProcIndexIdMap);
getOverloadedConstraintMatrix()->precomputeMaps(
dftPtr->matrix_free_data.get_vector_partitioner(),
flattenedArray.get_partitioner(),
numberWaveFunctions);
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::reinit(
const unsigned int numberWaveFunctions)
{
if (dftPtr->d_dftParamsPtr->isPseudopotential)
{
vectorTools::createDealiiVector<dataTypes::number>(
dftPtr->d_projectorKetTimesVectorPar[0].get_partitioner(),
numberWaveFunctions,
dftPtr->d_projectorKetTimesVectorParFlattened);
}
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::initCellWaveFunctionMatrix(
const unsigned int numberWaveFunctions,
distributedCPUVec<dataTypes::number> &src,
std::vector<dataTypes::number> & cellWaveFunctionMatrix)
{
cellWaveFunctionMatrix.resize(d_numberCellsLocallyOwned *
d_numberNodesPerElement *
numberWaveFunctions,
0.0);
const unsigned int inc = 1;
for (unsigned int iElem = 0; iElem < d_numberCellsLocallyOwned; ++iElem)
{
for (unsigned int iNode = 0; iNode < d_numberNodesPerElement; ++iNode)
{
dealii::types::global_dof_index localNodeId =
d_flattenedArrayCellLocalProcIndexIdMap[iElem][iNode];
#ifdef USE_COMPLEX
zcopy_(&numberWaveFunctions,
src.begin() + localNodeId,
&inc,
&cellWaveFunctionMatrix[d_numberNodesPerElement *
numberWaveFunctions * iElem +
numberWaveFunctions * iNode],
&inc);
#else
dcopy_(&numberWaveFunctions,
src.begin() + localNodeId,
&inc,
&cellWaveFunctionMatrix[d_numberNodesPerElement *
numberWaveFunctions * iElem +
numberWaveFunctions * iNode],
&inc);
#endif
}
}
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::
fillGlobalArrayFromCellWaveFunctionMatrix(
const unsigned int numberWaveFunctions,
const std::vector<dataTypes::number> &cellWaveFunctionMatrix,
distributedCPUVec<dataTypes::number> &glbArray)
{
const unsigned int inc = 1;
for (unsigned int iElem = 0; iElem < d_numberCellsLocallyOwned; ++iElem)
{
for (unsigned int iNode = 0; iNode < d_numberNodesPerElement; ++iNode)
{
if (d_nodesPerCellClassificationMap[iNode] == 0)
{
dealii::types::global_dof_index localNodeId =
d_flattenedArrayCellLocalProcIndexIdMap[iElem][iNode];
#ifdef USE_COMPLEX
zcopy_(&numberWaveFunctions,
&cellWaveFunctionMatrix[d_numberNodesPerElement *
numberWaveFunctions * iElem +
numberWaveFunctions * iNode],
&inc,
glbArray.begin() + localNodeId,
&inc);
#else
dcopy_(&numberWaveFunctions,
&cellWaveFunctionMatrix[d_numberNodesPerElement *
numberWaveFunctions * iElem +
numberWaveFunctions * iNode],
&inc,
glbArray.begin() + localNodeId,
&inc);
#endif
}
}
}
}
// Y = a*X + Y
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::initWithScalar(
const unsigned int numberWaveFunctions,
double scalarValue,
std::vector<dataTypes::number> &cellWaveFunctionMatrix)
{
unsigned int numberCells = dftPtr->matrix_free_data.n_physical_cells();
cellWaveFunctionMatrix.resize(numberCells * d_numberNodesPerElement *
numberWaveFunctions,
scalarValue);
}
// Y = a*X + b*Y
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::axpby(
double scalarA,
double scalarB,
const unsigned int numberWaveFunctions,
const std::vector<dataTypes::number> &cellXWaveFunctionMatrix,
std::vector<dataTypes::number> & cellYWaveFunctionMatrix)
{
unsigned int iElem = 0;
unsigned int productNumNodesWaveFunctions =
d_numberNodesPerElement * numberWaveFunctions;
for (unsigned int iElem = 0; iElem < d_numberCellsLocallyOwned; ++iElem)
{
unsigned int indexTemp = productNumNodesWaveFunctions * iElem;
for (unsigned int iNode = 0; iNode < d_numberNodesPerElement; ++iNode)
{
if (d_nodesPerCellClassificationMap[iNode] == 0)
{
unsigned int indexVal = indexTemp + numberWaveFunctions * iNode;
for (unsigned int iWave = 0; iWave < numberWaveFunctions;
++iWave)
{
cellYWaveFunctionMatrix[indexVal + iWave] =
scalarB * cellYWaveFunctionMatrix[indexVal + iWave] +
scalarA * cellXWaveFunctionMatrix[indexVal + iWave];
}
}
}
}
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::
getInteriorSurfaceNodesMapFromGlobalArray(
std::vector<unsigned int> &globalArrayClassificationMap)
{
globalArrayClassificationMap = d_globalArrayClassificationMap;
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
const std::vector<dealii::types::global_dof_index> &
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::
getFlattenedArrayCellLocalProcIndexIdMap() const
{
return d_FullflattenedArrayCellLocalProcIndexIdMap;
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
const std::vector<double> &
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::
getShapeFunctionValuesDensityGaussQuad() const
{
return d_densityGaussQuadShapeFunctionValues;
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
const std::vector<double> &
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::
getShapeFunctionGradValuesDensityGaussQuad(const unsigned int idim) const
{
return d_densityGaussQuadShapeFunctionGradientValues;
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
const std::vector<double> &
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::
getShapeFunctionValuesDensityGaussLobattoQuad() const
{
return d_densityGlQuadShapeFunctionValues;
}
//
// compute mass Vector
//
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::computeMassVector(
const dealii::DoFHandler<3> & dofHandler,
const dealii::AffineConstraints<double> &constraintMatrix,
distributedCPUVec<double> & sqrtMassVec,
distributedCPUVec<double> & invSqrtMassVec)
{
computing_timer.enter_subsection("kohnShamDFTOperatorClass Mass assembly");
invSqrtMassVec = 0.0;
sqrtMassVec = 0.0;
QGaussLobatto<3> quadrature(FEOrder + 1);
FEValues<3> fe_values(dofHandler.get_fe(),
quadrature,
update_values | update_JxW_values);
const unsigned int dofs_per_cell = (dofHandler.get_fe()).dofs_per_cell;
const unsigned int num_quad_points = quadrature.size();
Vector<double> massVectorLocal(dofs_per_cell);
std::vector<dealii::types::global_dof_index> local_dof_indices(
dofs_per_cell);
//
// parallel loop over all elements
//
typename DoFHandler<3>::active_cell_iterator cell =
dofHandler.begin_active(),
endc = dofHandler.end();
for (; cell != endc; ++cell)
if (cell->is_locally_owned())
{
// compute values for the current element
fe_values.reinit(cell);
massVectorLocal = 0.0;
for (unsigned int i = 0; i < dofs_per_cell; ++i)
for (unsigned int q_point = 0; q_point < num_quad_points; ++q_point)
massVectorLocal(i) += fe_values.shape_value(i, q_point) *
fe_values.shape_value(i, q_point) *
fe_values.JxW(q_point);
cell->get_dof_indices(local_dof_indices);
constraintMatrix.distribute_local_to_global(massVectorLocal,
local_dof_indices,
invSqrtMassVec);
}
invSqrtMassVec.compress(VectorOperation::add);
for (dealii::types::global_dof_index i = 0; i < invSqrtMassVec.size(); ++i)
if (invSqrtMassVec.in_local_range(i) &&
!constraintMatrix.is_constrained(i))
{
if (std::abs(invSqrtMassVec(i)) > 1.0e-15)
{
sqrtMassVec(i) = std::sqrt(invSqrtMassVec(i));
invSqrtMassVec(i) = 1.0 / std::sqrt(invSqrtMassVec(i));
}
AssertThrow(
!std::isnan(invSqrtMassVec(i)),
ExcMessage(
"Value of inverse square root of mass matrix on the unconstrained node is undefined"));
}
invSqrtMassVec.compress(VectorOperation::insert);
sqrtMassVec.compress(VectorOperation::insert);
computing_timer.leave_subsection("kohnShamDFTOperatorClass Mass assembly");
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::reinitkPointSpinIndex(
const unsigned int kPointIndex,
const unsigned int spinIndex)
{
d_kPointIndex = kPointIndex;
d_spinIndex = spinIndex;
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::computeVEff(
const std::map<dealii::CellId, std::vector<double>> *rhoValues,
const std::map<dealii::CellId, std::vector<double>> &phiValues,
const std::map<dealii::CellId, std::vector<double>> &externalPotCorrValues,
const std::map<dealii::CellId, std::vector<double>> &rhoCoreValues,
const unsigned int externalPotCorrQuadratureId)
{
const unsigned int totalLocallyOwnedCells =
dftPtr->matrix_free_data.n_physical_cells();
const Quadrature<3> &quadrature_formula =
dftPtr->matrix_free_data.get_quadrature(dftPtr->d_densityQuadratureId);
FEValues<3> fe_values(dftPtr->FE, quadrature_formula, update_JxW_values);
const int numberQuadraturePoints = quadrature_formula.size();
d_vEffJxW.resize(totalLocallyOwnedCells * numberQuadraturePoints, 0.0);
// allocate storage for exchange potential
std::vector<double> exchangePotentialVal(numberQuadraturePoints);
std::vector<double> corrPotentialVal(numberQuadraturePoints);
//
// loop over cell block
//
typename DoFHandler<3>::active_cell_iterator cellPtr = dftPtr->dofHandler
.begin_active(),
endcellPtr =
dftPtr->dofHandler.end();
unsigned int iElemCount = 0;
for (; cellPtr != endcellPtr; ++cellPtr)
{
if (cellPtr->is_locally_owned())
{
fe_values.reinit(cellPtr);
std::vector<double> densityValue =
(*rhoValues).find(cellPtr->id())->second;
const std::vector<double> &tempPhi =
phiValues.find(cellPtr->id())->second;
if (dftPtr->d_dftParamsPtr->nonLinearCoreCorrection)
{
const std::vector<double> &temp2 =
rhoCoreValues.find(cellPtr->id())->second;
for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
densityValue[q] += temp2[q];
}
std::map<rhoDataAttributes,const std::vector<double>*> rhoData;
std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerExchangeEnergy;
std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerCorrEnergy;
rhoData [rhoDataAttributes::values] = &densityValue;
outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &exchangePotentialVal;
outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &corrPotentialVal;
dftPtr->excFunctionalPtr->computeDensityBasedVxc(
numberQuadraturePoints,
rhoInData,
outputDerExchangeEnergy,
outputDerCorrEnergy);
for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
{
d_vEffJxW[totalLocallyOwnedCells * q + iElemCount] =
(tempPhi[q] + exchangePotentialVal[q] + corrPotentialVal[q]) *
fe_values.JxW(q);
}
iElemCount++;
}
}
if ((dftPtr->d_dftParamsPtr->isPseudopotential ||
dftPtr->d_dftParamsPtr->smearedNuclearCharges) &&
!d_isStiffnessMatrixExternalPotCorrComputed)
computeVEffExternalPotCorr(externalPotCorrValues,
externalPotCorrQuadratureId);
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::computeVEff(
const std::map<dealii::CellId, std::vector<double>> *rhoValues,
const std::map<dealii::CellId, std::vector<double>> *gradRhoValues,
const std::map<dealii::CellId, std::vector<double>> &phiValues,
const std::map<dealii::CellId, std::vector<double>> &externalPotCorrValues,
const std::map<dealii::CellId, std::vector<double>> &rhoCoreValues,
const std::map<dealii::CellId, std::vector<double>> &gradRhoCoreValues,
const unsigned int externalPotCorrQuadratureId)
{
const unsigned int totalLocallyOwnedCells =
dftPtr->matrix_free_data.n_physical_cells();
const Quadrature<3> &quadrature_formula =
dftPtr->matrix_free_data.get_quadrature(dftPtr->d_densityQuadratureId);
FEValues<3> fe_values(dftPtr->FE,
quadrature_formula,
update_JxW_values | update_inverse_jacobians |
update_jacobians);
const unsigned int numberQuadraturePoints = quadrature_formula.size();
d_vEffJxW.resize(totalLocallyOwnedCells * numberQuadraturePoints, 0.0);
d_invJacderExcWithSigmaTimesGradRhoJxW.resize(totalLocallyOwnedCells *
numberQuadraturePoints * 3,
0.0);
// allocate storage for exchange potential
std::vector<double> sigmaValue(numberQuadraturePoints);
std::vector<double> derExchEnergyWithSigmaVal(numberQuadraturePoints);
std::vector<double> derCorrEnergyWithSigmaVal(numberQuadraturePoints);
std::vector<double> derExchEnergyWithDensityVal(numberQuadraturePoints);
std::vector<double> derCorrEnergyWithDensityVal(numberQuadraturePoints);
typename dealii::DoFHandler<3>::active_cell_iterator
cellPtr = dftPtr->matrix_free_data
.get_dof_handler(dftPtr->d_densityDofHandlerIndex)
.begin_active(),
endcellPtr = dftPtr->matrix_free_data
.get_dof_handler(dftPtr->d_densityDofHandlerIndex)
.end();
//
// loop over cell block
//
unsigned int iElemCount = 0;
for (; cellPtr != endcellPtr; ++cellPtr)
{
if (cellPtr->is_locally_owned())
{
fe_values.reinit(cellPtr);
const std::vector<DerivativeForm<1, 3, 3>> &inverseJacobians =
fe_values.get_inverse_jacobians();
std::vector<double> densityValue =
(*rhoValues).find(cellPtr->id())->second;
std::vector<double> gradDensityValue =
(*gradRhoValues).find(cellPtr->id())->second;
const std::vector<double> &tempPhi =
phiValues.find(cellPtr->id())->second;
if (dftPtr->d_dftParamsPtr->nonLinearCoreCorrection)
{
const std::vector<double> &temp2 =
rhoCoreValues.find(cellPtr->id())->second;
const std::vector<double> &temp3 =
gradRhoCoreValues.find(cellPtr->id())->second;
for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
{
densityValue[q] += temp2[q];
gradDensityValue[3 * q + 0] += temp3[3 * q + 0];
gradDensityValue[3 * q + 1] += temp3[3 * q + 1];
gradDensityValue[3 * q + 2] += temp3[3 * q + 2];
}
}
for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
{
const double gradRhoX = gradDensityValue[3 * q + 0];
const double gradRhoY = gradDensityValue[3 * q + 1];
const double gradRhoZ = gradDensityValue[3 * q + 2];
sigmaValue[q] = gradRhoX * gradRhoX + gradRhoY * gradRhoY +
gradRhoZ * gradRhoZ;
}
std::map<rhoDataAttributes,const std::vector<double>*> rhoData;
std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerExchangeEnergy;
std::map<VeffOutputDataAttributes,std::vector<double>*> outputDerCorrEnergy;
rhoData [rhoDataAttributes::values] = &densityValue;
rhoData [rhoDataAttributes::sigmaGradValue] = &sigmaValue;
outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &derExchEnergyWithDensityVal;
outputDerExchangeEnergy[VeffOutputDataAttributes::derEnergyWithSigmaGradDensity] = &derExchEnergyWithSigmaVal;
outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithDensity] = &derCorrEnergyWithDensityVal;
outputDerCorrEnergy[VeffOutputDataAttributes::derEnergyWithSigmaGradDensity] = &derCorrEnergyWithSigmaVal;
excFunctionalPtr->computeDensityBasedVxc(
numberQuadraturePoints,
rhoData,
outputDerExchangeEnergy,
outputDerCorrEnergy);
for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
{
d_vEffJxW[totalLocallyOwnedCells * q + iElemCount] =
(tempPhi[q] + derExchEnergyWithDensityVal[q] +
derCorrEnergyWithDensityVal[q]) *
fe_values.JxW(q);
}
// Rethink about this
for (unsigned int q = 0; q < numberQuadraturePoints; ++q)
{
const double jxw = fe_values.JxW(q);
const double gradRhoX = gradDensityValue[3 * q + 0];
const double gradRhoY = gradDensityValue[3 * q + 1];
const double gradRhoZ = gradDensityValue[3 * q + 2];
const double term =
derExchEnergyWithSigmaVal[q] + derCorrEnergyWithSigmaVal[q];
d_invJacderExcWithSigmaTimesGradRhoJxW[totalLocallyOwnedCells *
3 * q +
iElemCount] =
2.0 *
(inverseJacobians[q][0][0] * gradRhoX +
inverseJacobians[q][0][1] * gradRhoY +
inverseJacobians[q][0][2] * gradRhoZ) *
term * jxw;
d_invJacderExcWithSigmaTimesGradRhoJxW[totalLocallyOwnedCells *
(3 * q + 1) +
iElemCount] =
2.0 *
(inverseJacobians[q][1][0] * gradRhoX +
inverseJacobians[q][1][1] * gradRhoY +
inverseJacobians[q][1][2] * gradRhoZ) *
term * jxw;
d_invJacderExcWithSigmaTimesGradRhoJxW[totalLocallyOwnedCells *
(3 * q + 2) +
iElemCount] =
2.0 *
(inverseJacobians[q][2][0] * gradRhoX +
inverseJacobians[q][2][1] * gradRhoY +
inverseJacobians[q][2][2] * gradRhoZ) *
term * jxw;
}
iElemCount++;
} // if cellPtr->is_locally_owned() loop
} // cell loop
if ((dftPtr->d_dftParamsPtr->isPseudopotential ||
dftPtr->d_dftParamsPtr->smearedNuclearCharges) &&
!d_isStiffnessMatrixExternalPotCorrComputed)
computeVEffExternalPotCorr(externalPotCorrValues,
externalPotCorrQuadratureId);
}
#ifdef USE_COMPLEX
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::HX(
distributedCPUVec<std::complex<double>> &src,
const unsigned int numberWaveFunctions,
const bool scaleFlag,
const double scalar,
distributedCPUVec<std::complex<double>> &dst,
const bool onlyHPrimePartForFirstOrderDensityMatResponse)
{
const unsigned int numberDofs = src.local_size() / numberWaveFunctions;
const unsigned int inc = 1;
//
// scale src vector with M^{-1/2}
//
for (unsigned int i = 0; i < numberDofs; ++i)
{
const double scalingCoeff =
d_invSqrtMassVector.local_element(i) * scalar;
zdscal_(&numberWaveFunctions,
&scalingCoeff,
src.begin() + i * numberWaveFunctions,
&inc);
}
if (scaleFlag)
{
for (int i = 0; i < numberDofs; ++i)
{
const double scalingCoeff = d_sqrtMassVector.local_element(i);
zdscal_(&numberWaveFunctions,
&scalingCoeff,
dst.begin() + i * numberWaveFunctions,
&inc);
}
}
//
// update slave nodes before doing element-level matrix-vec multiplication
//
dftPtr->constraintsNoneDataInfo.distribute(src, numberWaveFunctions);
//
// Hloc*M^{-1/2}*X
//
computeLocalHamiltonianTimesX(src, numberWaveFunctions, dst);
//
// required if its a pseudopotential calculation and number of nonlocal
// atoms are greater than zero H^{nloc}*M^{-1/2}*X
if (dftPtr->d_dftParamsPtr->isPseudopotential &&
dftPtr->d_nonLocalAtomGlobalChargeIds.size() > 0 &&
!onlyHPrimePartForFirstOrderDensityMatResponse)
{
computeNonLocalHamiltonianTimesX(src, numberWaveFunctions, dst);
}
//
// update master node contributions from its correponding slave nodes
//
dftPtr->constraintsNoneDataInfo.distribute_slave_to_master(
dst, numberWaveFunctions);
src.zero_out_ghosts();
dst.compress(VectorOperation::add);
//
// M^{-1/2}*H*M^{-1/2}*X
//
for (unsigned int i = 0; i < numberDofs; ++i)
{
const double scalingCoeff = d_invSqrtMassVector.local_element(i);
zdscal_(&numberWaveFunctions,
&scalingCoeff,
dst.begin() + i * numberWaveFunctions,
&inc);
}
//
// unscale src M^{1/2}*X
//
for (unsigned int i = 0; i < numberDofs; ++i)
{
const double scalingCoeff =
d_sqrtMassVector.local_element(i) * (1.0 / scalar);
zdscal_(&numberWaveFunctions,
&scalingCoeff,
src.begin() + i * numberWaveFunctions,
&inc);
}
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::HX(
distributedCPUVec<std::complex<double>> &src,
std::vector<std::complex<double>> & cellSrcWaveFunctionMatrix,
const unsigned int numberWaveFunctions,
const bool scaleFlag,
const double scalar,
const double scalarA,
const double scalarB,
distributedCPUVec<std::complex<double>> &dst,
std::vector<std::complex<double>> & cellDstWaveFunctionMatrix)
{
AssertThrow(false, dftUtils::ExcNotImplementedYet());
}
#else
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::HX(
distributedCPUVec<double> &src,
const unsigned int numberWaveFunctions,
const bool scaleFlag,
const double scalar,
distributedCPUVec<double> &dst,
const bool onlyHPrimePartForFirstOrderDensityMatResponse)
{
const unsigned int numberDofs = src.local_size() / numberWaveFunctions;
const unsigned int inc = 1;
//
// scale src vector with M^{-1/2}
//
for (unsigned int i = 0; i < numberDofs; ++i)
{
const double scalingCoeff = d_invSqrtMassVector.local_element(i);
dscal_(&numberWaveFunctions,
&scalingCoeff,
src.begin() + i * numberWaveFunctions,
&inc);
}
if (scaleFlag)
{
for (int i = 0; i < numberDofs; ++i)
{
const double scalingCoeff = d_sqrtMassVector.local_element(i);
dscal_(&numberWaveFunctions,
&scalingCoeff,
dst.begin() + i * numberWaveFunctions,
&inc);
}
}
//
// update slave nodes before doing element-level matrix-vec multiplication
//
dftPtr->constraintsNoneDataInfo.distribute(src, numberWaveFunctions);
//
// Hloc*M^{-1/2}*X
//
computeLocalHamiltonianTimesX(src, numberWaveFunctions, dst, scalar);
//
// required if its a pseudopotential calculation and number of nonlocal
// atoms are greater than zero H^{nloc}*M^{-1/2}*X
if (dftPtr->d_dftParamsPtr->isPseudopotential &&
dftPtr->d_nonLocalAtomGlobalChargeIds.size() > 0 &&
!onlyHPrimePartForFirstOrderDensityMatResponse)
{
computeNonLocalHamiltonianTimesX(src, numberWaveFunctions, dst, scalar);
}
//
// update master node contributions from its correponding slave nodes
//
dftPtr->constraintsNoneDataInfo.distribute_slave_to_master(
dst, numberWaveFunctions);
src.zero_out_ghosts();
dst.compress(VectorOperation::add);
//
// M^{-1/2}*H*M^{-1/2}*X
//
for (unsigned int i = 0; i < numberDofs; ++i)
{
dscal_(&numberWaveFunctions,
&d_invSqrtMassVector.local_element(i),
dst.begin() + i * numberWaveFunctions,
&inc);
}
//
// unscale src M^{1/2}*X
//
for (unsigned int i = 0; i < numberDofs; ++i)
{
double scalingCoeff = d_sqrtMassVector.local_element(i);
dscal_(&numberWaveFunctions,
&scalingCoeff,
src.begin() + i * numberWaveFunctions,
&inc);
}
}
template <unsigned int FEOrder, unsigned int FEOrderElectro>
void
kohnShamDFTOperatorClass<FEOrder, FEOrderElectro>::HX(
distributedCPUVec<double> &src,
std::vector<double> &cellSrcWaveFunctionMatrix,
const unsigned int numberWaveFunctions,
const bool scaleFlag,
const double scalar,
const double scalarA,
const double scalarB,
distributedCPUVec<double> &dst,
std::vector<double> &cellDstWaveFunctionMatrix)
{
const unsigned int numberDofs = src.local_size() / numberWaveFunctions;
const unsigned int inc = 1;
for (unsigned int iDof = 0; iDof < numberDofs; ++iDof)
{
if (d_globalArrayClassificationMap[iDof] == 1)
{
const double scalingCoeff = d_invSqrtMassVector.local_element(iDof);
for (unsigned int iWave = 0; iWave < numberWaveFunctions; ++iWave)
{
src.local_element(iDof * numberWaveFunctions + iWave) *=
scalingCoeff;
}
}
}
unsigned int productNumNodesWaveFunctions =
d_numberNodesPerElement * numberWaveFunctions;
std::vector<dealii::types::global_dof_index> cell_dof_indicesGlobal(
d_numberNodesPerElement);
typename dealii::DoFHandler<3>::active_cell_iterator
cellPtr = dftPtr->matrix_free_data
.get_dof_handler(dftPtr->d_densityDofHandlerIndex)
.begin_active(),
endcellPtr = dftPtr->matrix_free_data
.get_dof_handler(dftPtr->d_densityDofHandlerIndex)
.end();
unsigned int iElem = 0;
for (; cellPtr != endcellPtr; ++cellPtr)
{
if (cellPtr->is_locally_owned())
{
unsigned int indexTemp = productNumNodesWaveFunctions * iElem;
cellPtr->get_dof_indices(cell_dof_indicesGlobal);
for (unsigned int iNode = 0; iNode < d_numberNodesPerElement;
++iNode)
{
if (d_nodesPerCellClassificationMap[iNode] == 0)
{
dealii::types::global_dof_index localDoFId =
dftPtr->matrix_free_data.get_vector_partitioner()
->global_to_local(cell_dof_indicesGlobal[iNode]);
const double scalingCoeff =
d_invSqrtMassVector.local_element(localDoFId);
unsigned int indexVal =
indexTemp + numberWaveFunctions * iNode;
for (unsigned int iWave = 0; iWave < numberWaveFunctions;
++iWave)
{
cellSrcWaveFunctionMatrix[indexVal + iWave] *=
scalingCoeff;
}
}
}
iElem++;
}
}