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Modified KSDFTOrthoEFEUniformQuad/TestKohnShamDft.cpp
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Avirup Sircar committed Oct 21, 2024
1 parent 4207791 commit e71bf15
Showing 1 changed file with 86 additions and 54 deletions.
140 changes: 86 additions & 54 deletions analysis/classicalEnrichmentComparison/PSP/KSDFTOrthoEFEUniformQuad/TestKohnShamDft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,7 @@
#include <basis/FEBasisManager.h>
#include <quadrature/QuadratureAttributes.h>
#include <quadrature/QuadratureRuleGauss.h>
#include <quadrature/QuadratureRuleGaussIterated.h>
#include <quadrature/QuadratureRuleContainer.h>
#include <quadrature/QuadratureValuesContainer.h>
#include <basis/FECellWiseDataOperations.h>
Expand Down Expand Up @@ -550,6 +551,9 @@ int main(int argc, char** argv)
double adaptiveQuadRelTolerance = readParameter<double>(parameterInputFileName, "adaptiveQuadRelTolerance", rootCout);
double integralThreshold = readParameter<double>(parameterInputFileName, "integralThreshold", rootCout);

unsigned int num1DGaussSubdividedSize = readParameter<unsigned int>(parameterInputFileName, "num1DGaussSubdividedSize", rootCout);
unsigned int gaussSubdividedCopies = readParameter<unsigned int>(parameterInputFileName, "gaussSubdividedCopies", rootCout);

bool isNumericalNuclearSolve = readParameter<bool>(parameterInputFileName, "isNumericalNuclearSolve", rootCout);

// Set up Triangulation
Expand Down Expand Up @@ -753,74 +757,102 @@ int main(int argc, char** argv)

quadrature::QuadratureRuleAttributes quadAttrGllElec(quadrature::QuadratureFamily::GLL,true,feOrderElec + 1);

// Set up base quadrature rule for adaptive quadrature
// // Set up base quadrature rule for adaptive quadrature

std::shared_ptr<quadrature::QuadratureRule> baseQuadRuleElec =
std::make_shared<quadrature::QuadratureRuleGauss>(dim, feOrderElec + 1);
// std::shared_ptr<quadrature::QuadratureRule> baseQuadRuleElec =
// std::make_shared<quadrature::QuadratureRuleGauss>(dim, feOrderElec + 1);

std::shared_ptr<basis::ParentToChildCellsManagerBase> parentToChildCellsManager = std::make_shared<basis::ParentToChildCellsManagerDealii<dim>>();
// std::shared_ptr<basis::ParentToChildCellsManagerBase> parentToChildCellsManager = std::make_shared<basis::ParentToChildCellsManagerDealii<dim>>();

// add device synchronize for gpu
utils::mpi::MPIBarrier(comm);
auto start = std::chrono::high_resolution_clock::now();
std::shared_ptr<quadrature::QuadratureRuleContainer> quadRuleContainerAdaptiveElec =
std::make_shared<quadrature::QuadratureRuleContainer>
(quadAttrAdaptive,
baseQuadRuleElec,
triangulationBase,
*cellMapping,
*parentToChildCellsManager,
functionsVec,
absoluteTolerances,
relativeTolerances,
integralThresholds,
smallestCellVolume,
maxRecursion);

unsigned int nQuad = quadRuleContainerAdaptiveElec->nQuadraturePoints();
unsigned int nQuadMax = nQuad;
int mpierr = utils::mpi::MPIAllreduce<Host>(
utils::mpi::MPIInPlace,
&nQuad,
1,
utils::mpi::Types<size_type>::getMPIDatatype(),
utils::mpi::MPISum,
comm);
// // add device synchronize for gpu
// utils::mpi::MPIBarrier(comm);
auto start = std::chrono::high_resolution_clock::now();
// std::shared_ptr<quadrature::QuadratureRuleContainer> quadRuleContainerAdaptiveElec =
// std::make_shared<quadrature::QuadratureRuleContainer>
// (quadAttrAdaptive,
// baseQuadRuleElec,
// triangulationBase,
// *cellMapping,
// *parentToChildCellsManager,
// functionsVec,
// absoluteTolerances,
// relativeTolerances,
// integralThresholds,
// smallestCellVolume,
// maxRecursion);

// unsigned int nQuad = quadRuleContainerAdaptiveElec->nQuadraturePoints();
// unsigned int nQuadMax = nQuad;
// int mpierr = utils::mpi::MPIAllreduce<Host>(
// utils::mpi::MPIInPlace,
// &nQuad,
// 1,
// utils::mpi::Types<size_type>::getMPIDatatype(),
// utils::mpi::MPISum,
// comm);

// mpierr = utils::mpi::MPIAllreduce<Host>(
// utils::mpi::MPIInPlace,
// &nQuadMax,
// 1,
// utils::mpi::Types<size_type>::getMPIDatatype(),
// utils::mpi::MPIMax,
// comm);
// rootCout << "Maximum Number of quadrature points in a processor: "<< nQuadMax<<"\n";
// rootCout << "Number of quadrature points in adaptive quadrature: "<< nQuad<<"\n";

// // add device synchronize for gpu
// utils::mpi::MPIBarrier(comm);
auto stop = std::chrono::high_resolution_clock::now();

mpierr = utils::mpi::MPIAllreduce<Host>(
utils::mpi::MPIInPlace,
&nQuadMax,
1,
utils::mpi::Types<size_type>::getMPIDatatype(),
utils::mpi::MPIMax,
comm);
rootCout << "Maximum Number of quadrature points in a processor: "<< nQuadMax<<"\n";
rootCout << "Number of quadrature points in adaptive quadrature: "<< nQuad<<"\n";
auto duration = std::chrono::duration_cast<std::chrono::microseconds>(stop - start);

// rootCout << "Time for adaptive quadrature creation is(in secs) : " << duration.count()/1e6 << std::endl;

// quadrature::QuadratureRuleAttributes quadAttrGaussSubdivided(quadrature::QuadratureFamily::GAUSS_SUBDIVIDED,true);

// for ( unsigned int i=0 ;i < numfun ; i++ )
// {
// absoluteTolerances[i] = adaptiveQuadAbsTolerance * 1e1;
// relativeTolerances[i] = adaptiveQuadRelTolerance * 1e1;
// }

// start = std::chrono::high_resolution_clock::now();
// std::shared_ptr<quadrature::QuadratureRuleContainer> quadRuleContainerGaussSubdividedElec =
// std::make_shared<quadrature::QuadratureRuleContainer>
// (quadAttrGaussSubdivided,
// feOrderElec+1,
// (feOrderElec+1)*2,
// 3,
// triangulationBase,
// *cellMapping,
// functionsVec,
// absoluteTolerances,
// relativeTolerances,
// *quadRuleContainerAdaptiveElec,
// comm);

std::shared_ptr<quadrature::QuadratureRule> gaussSubdivQuadRuleElec =
std::make_shared<quadrature::QuadratureRuleGaussIterated>(dim, num1DGaussSubdividedSize, gaussSubdividedCopies);

quadrature::QuadratureRuleAttributes quadAttrGaussSubdivided(quadrature::QuadratureFamily::GAUSS_SUBDIVIDED,true);

std::shared_ptr<quadrature::QuadratureRuleContainer> quadRuleContainerGaussSubdividedElec =
std::make_shared<quadrature::QuadratureRuleContainer>
(quadAttrGaussSubdivided,
feOrderElec+1,
(feOrderElec+1)*2,
3,
gaussSubdivQuadRuleElec,
triangulationBase,
*cellMapping,
functionsVec,
absoluteTolerances,
relativeTolerances,
*quadRuleContainerAdaptiveElec,
comm);
*cellMapping);

// add device synchronize for gpu
utils::mpi::MPIBarrier(comm);
auto stop = std::chrono::high_resolution_clock::now();
utils::mpi::MPIBarrier(comm);
stop = std::chrono::high_resolution_clock::now();

auto duration = std::chrono::duration_cast<std::chrono::microseconds>(stop - start);
duration = std::chrono::duration_cast<std::chrono::microseconds>(stop - start);

nQuad = quadRuleContainerGaussSubdividedElec->nQuadraturePoints();
nQuadMax = nQuad;
mpierr = utils::mpi::MPIAllreduce<Host>(
unsigned int nQuad = quadRuleContainerGaussSubdividedElec->nQuadraturePoints();
unsigned int nQuadMax = nQuad;
auto mpierr = utils::mpi::MPIAllreduce<Host>(
utils::mpi::MPIInPlace,
&nQuad,
1,
Expand Down

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