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modified defaults folder in src/ksdft and src/build
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Avirup Sircar committed Sep 5, 2024
1 parent 241f29b commit 82b4907
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Showing 32 changed files with 603 additions and 287 deletions.
222 changes: 192 additions & 30 deletions analysis/classicalEnrichmentComparison/Forces/KSDFTClassical/TestKohnShamDft.cpp
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11 changes: 8 additions & 3 deletions analysis/classicalEnrichmentComparison/Forces/KSDFTClassical/param.in
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,12 @@ meshSizeAroundAtom = 1
rc = 0.6
feOrderElectrostatics = 5
feOrderEigenSolve = 5
atomPartitionTolerance = 1e-14
smallestCellVolume = 1e-14
maxRecursion = 1000
adaptiveQuadAbsTolerance = 1e6
adaptiveQuadRelTolerance = 1e6
integralThreshold = 1e6
smearingTemperature = 500.
fermiEnergyTolerance = 1e-8
fracOccupancyTolerance = 1e-3
Expand All @@ -23,7 +29,6 @@ isAdaptiveAndersonMixingParameter = 0
evaluateEnergyEverySCF = 1
num1DGaussSizeVCorrecPlusPhi = 6
isNumericalNuclearSolve = 1
num1DGaussSizeSmearNucl = 6
gridSizeFD = 0.001
numDimPerturbed = 1
numAtomPerturbed = 1
dimIdPerturbed = 2
atomIdPerturbed = 0
34 changes: 14 additions & 20 deletions analysis/classicalEnrichmentComparison/Forces/KSDFTOrthoEFE/TestKohnShamDft.cpp
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Expand Up @@ -382,7 +382,6 @@ int main(int argc, char** argv)
double fermiEnergyTolerance = readParameter<double>(parameterInputFileName, "fermiEnergyTolerance", rootCout);
double fracOccupancyTolerance = readParameter<double>(parameterInputFileName, "fracOccupancyTolerance", rootCout);
double eigenSolveResidualTolerance = readParameter<double>(parameterInputFileName, "eigenSolveResidualTolerance", rootCout);
size_type chebyshevPolynomialDegree = readParameter<size_type>(parameterInputFileName, "chebyshevPolynomialDegree", rootCout);
size_type maxChebyshevFilterPass = readParameter<size_type>(parameterInputFileName, "maxChebyshevFilterPass", rootCout);
size_type numWantedEigenvalues = readParameter<size_type>(parameterInputFileName, "numWantedEigenvalues", rootCout);
double scfDensityResidualNormTolerance = readParameter<double>(parameterInputFileName, "scfDensityResidualNormTolerance", rootCout);
Expand All @@ -401,9 +400,10 @@ int main(int argc, char** argv)
double integralThreshold = readParameter<double>(parameterInputFileName, "integralThreshold", rootCout);

double gridSizeFD = readParameter<double>(parameterInputFileName, "gridSizeFD", rootCout);
unsigned int numDimPerturbed = readParameter<unsigned int>(parameterInputFileName, "numDimPerturbed", rootCout);
unsigned int numAtomPerturbed = readParameter<unsigned int>(parameterInputFileName, "numAtomPerturbed", rootCout);

unsigned int dimIdPerturbed = readParameter<unsigned int>(parameterInputFileName, "dimIdPerturbed", rootCout);
unsigned int atomIdPerturbed = readParameter<unsigned int>(parameterInputFileName, "atomIdPerturbed", rootCout);
size_type numDimPerturbed = 1;
size_type numAtomPerturbed = 1;
bool isNumericalNuclearSolve = readParameter<bool>(parameterInputFileName, "isNumericalNuclearSolve", rootCout);

// Set up Triangulation
Expand Down Expand Up @@ -473,7 +473,7 @@ int main(int argc, char** argv)
{
for (unsigned int iDim = 0 ; iDim < dim ; iDim ++)
{
if(atomId == perturbAtomId && iDim == perturbDim)
if(atomId == atomIdPerturbed && iDim == dimIdPerturbed)
coordinatesVec[atomId][iDim] = atomCoordinatesVec[atomId][iDim] + gridPt*gridSizeFD;
else
coordinatesVec[atomId][iDim] = atomCoordinatesVec[atomId][iDim];
Expand Down Expand Up @@ -949,7 +949,7 @@ int main(int argc, char** argv)
*cfeBasisDataStorageAdaptiveOrbital,
*efeBasisDataAdaptiveOrbital,
*cfeBasisDataStorageAdaptiveOrbital,
50,
numWantedEigenvalues * ksdft::KSDFTDefaults::CELL_BATCH_SIZE,
true);

// // add device synchronize for gpu
Expand Down Expand Up @@ -984,7 +984,7 @@ int main(int argc, char** argv)
// *cfeBasisDataStorageGaussEigen,
// *efeBasisDataAdaptiveOrbital,
// /**cfeBasisDataStorageGLLEigen,*/
// 50);
// numWantedEigenvalues * ksdft::KSDFTDefaults::CELL_BATCH_SIZE);

std::shared_ptr<const basis::OrthoEFEOverlapOperatorContext<double,
double,
Expand Down Expand Up @@ -1020,10 +1020,10 @@ int main(int argc, char** argv)
Host,
dim>>
(*basisManagerWaveFn,
*MContext,
/**cfeBasisDataStorageGLLEigen,
/**MContext,*/
*cfeBasisDataStorageGLLEigen,
*efeBasisDataAdaptiveOrbital,
*cfeBasisDataStorageGLLEigen,*/
*cfeBasisDataStorageGLLEigen,
linAlgOpContext);

// add device synchronize for gpu
Expand Down Expand Up @@ -1133,7 +1133,6 @@ int main(int argc, char** argv)
fracOccupancyTolerance,
eigenSolveResidualTolerance,
scfDensityResidualNormTolerance,
chebyshevPolynomialDegree,
maxChebyshevFilterPass,
maxSCFIter,
evaluateEnergyEverySCF,
Expand All @@ -1152,8 +1151,6 @@ int main(int argc, char** argv)
feBDEXCHamiltonian,
*externalPotentialFunction,
linAlgOpContext,
50,
50,
*MContextForInv,
*MContext,
/**MContextForInv,*/
Expand Down Expand Up @@ -1199,7 +1196,6 @@ int main(int argc, char** argv)
fracOccupancyTolerance,
eigenSolveResidualTolerance,
scfDensityResidualNormTolerance,
chebyshevPolynomialDegree,
maxChebyshevFilterPass,
maxSCFIter,
evaluateEnergyEverySCF,
Expand All @@ -1216,8 +1212,6 @@ int main(int argc, char** argv)
feBDEXCHamiltonian,
*externalPotentialFunction,
linAlgOpContext,
50,
50,
*MContextForInv,
*MContext,
/**MContextForInv,*/
Expand Down Expand Up @@ -1248,8 +1242,8 @@ int main(int argc, char** argv)
for(unsigned int perturbAtomId = 0 ; perturbAtomId < numAtomPerturbed ; perturbAtomId++ )
{
unsigned int index = (numAtomPerturbed*perturbDim + perturbAtomId)*4;
rootCout << "The energies calculated by perturbation to atom "<< perturbAtomId <<
" along Dim " << perturbDim <<" are: "<< energyInPerturbIds[index] << ", "<<energyInPerturbIds[index+1]
rootCout << "The energies calculated by perturbation to atom "<< atomIdPerturbed <<
" along Dim " << dimIdPerturbed <<" are: "<< energyInPerturbIds[index] << ", "<<energyInPerturbIds[index+1]
<<", "<<energyInPerturbIds[index+2]<<", "<<energyInPerturbIds[index+3]<<"\n";
force[count] = (-energyInPerturbIds[index] + 8*energyInPerturbIds[index+1] -
8*energyInPerturbIds[index+2] + energyInPerturbIds[index+3])/(12*gridSizeFD);
Expand All @@ -1262,8 +1256,8 @@ int main(int argc, char** argv)
for(unsigned int perturbAtomId = 0 ; perturbAtomId < numAtomPerturbed ; perturbAtomId++ )
{
unsigned int index = (numAtomPerturbed*perturbDim + perturbAtomId);
rootCout << "The force calculated by perturbation to atom "<< perturbAtomId <<
" along Dim " << perturbDim <<" is: "<< force[numAtomPerturbed*perturbDim + perturbAtomId]<<"\n";
rootCout << "The force calculated by perturbation to atom "<< atomIdPerturbed <<
" along Dim " << dimIdPerturbed <<" is: "<< force[numAtomPerturbed*perturbDim + perturbAtomId]<<"\n";
}
}

Expand Down
30 changes: 15 additions & 15 deletions analysis/classicalEnrichmentComparison/Forces/KSDFTOrthoEFE/param.in
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Original file line number Diff line number Diff line change
@@ -1,25 +1,25 @@
xmax = 26.001
ymax = 26.001
zmax = 26.001
xmax = 30
ymax = 30
zmax = 30
radiusAtAtom = 0
meshSizeAtAtom = 2.8
radiusAroundAtom = 4
meshSizeAroundAtom = 2.8
meshSizeAtAtom = 0.1
radiusAroundAtom = 2
meshSizeAroundAtom = 0.5
rc = 0.6
feOrderElectrostatics = 6
feOrderEigenSolve = 2
feOrderElectrostatics = 5
feOrderEigenSolve = 4
atomPartitionTolerance = 1e-14
smallestCellVolume = 1e-14
maxRecursion = 100
adaptiveQuadAbsTolerance = 1e-3
adaptiveQuadRelTolerance = 1e-3
integralThreshold = 1e-3
adaptiveQuadAbsTolerance = 1e-6
adaptiveQuadRelTolerance = 1e-6
integralThreshold = 1e-6
smearingTemperature = 500.
fermiEnergyTolerance = 1e-8
fracOccupancyTolerance = 1e-3
eigenSolveResidualTolerance = 1e-3
chebyshevPolynomialDegree = 20
maxChebyshevFilterPass = 40
chebyshevPolynomialDegree = 500
maxChebyshevFilterPass = 20
numWantedEigenvalues = 20
scfDensityResidualNormTolerance = 1e-5
maxSCFIter = 80
Expand All @@ -29,5 +29,5 @@ isAdaptiveAndersonMixingParameter = 0
evaluateEnergyEverySCF = 1
isNumericalNuclearSolve = 0
gridSizeFD = 0.001
numDimPerturbed = 1
numAtomPerturbed = 1
dimIdPerturbed = 2
atomIdPerturbed = 0
8 changes: 4 additions & 4 deletions analysis/classicalEnrichmentComparison/H.xml
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11 changes: 3 additions & 8 deletions analysis/classicalEnrichmentComparison/KSDFTClassical/TestKohnShamDft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -337,7 +337,6 @@ int main(int argc, char** argv)
double fermiEnergyTolerance = readParameter<double>(parameterInputFileName, "fermiEnergyTolerance", rootCout);
double fracOccupancyTolerance = readParameter<double>(parameterInputFileName, "fracOccupancyTolerance", rootCout);
double eigenSolveResidualTolerance = readParameter<double>(parameterInputFileName, "eigenSolveResidualTolerance", rootCout);
size_type chebyshevPolynomialDegree = readParameter<size_type>(parameterInputFileName, "chebyshevPolynomialDegree", rootCout);
size_type maxChebyshevFilterPass = readParameter<size_type>(parameterInputFileName, "maxChebyshevFilterPass", rootCout);
size_type numWantedEigenvalues = readParameter<size_type>(parameterInputFileName, "numWantedEigenvalues", rootCout);
double scfDensityResidualNormTolerance = readParameter<double>(parameterInputFileName, "scfDensityResidualNormTolerance", rootCout);
Expand Down Expand Up @@ -644,7 +643,7 @@ std::shared_ptr<linearAlgebra::OperatorContext<double,
dim>>(
*basisManagerWaveFn,
*feBDElectrostaticsHamiltonian,
50);
numWantedEigenvalues * ksdft::KSDFTDefaults::CELL_BATCH_SIZE);

std::shared_ptr<basis::FEBasisDataStorage<double, Host>> feBDTotalChargeRhs =
std::make_shared<basis::CFEBasisDataStorageDealii<double, double, Host,dim>>
Expand Down Expand Up @@ -710,7 +709,6 @@ std::shared_ptr<linearAlgebra::OperatorContext<double,
fracOccupancyTolerance,
eigenSolveResidualTolerance,
scfDensityResidualNormTolerance,
chebyshevPolynomialDegree,
maxChebyshevFilterPass,
maxSCFIter,
evaluateEnergyEverySCF,
Expand All @@ -729,9 +727,8 @@ std::shared_ptr<linearAlgebra::OperatorContext<double,
feBDEXCHamiltonian,
*externalPotentialFunction,
linAlgOpContext,
50,
50,
*MContextForInv,
/**MContextForInv,*/
*MContext,
*MInvContext);

Expand Down Expand Up @@ -761,7 +758,6 @@ std::shared_ptr<linearAlgebra::OperatorContext<double,
fracOccupancyTolerance,
eigenSolveResidualTolerance,
scfDensityResidualNormTolerance,
chebyshevPolynomialDegree,
maxChebyshevFilterPass,
maxSCFIter,
evaluateEnergyEverySCF,
Expand All @@ -778,9 +774,8 @@ std::shared_ptr<linearAlgebra::OperatorContext<double,
feBDEXCHamiltonian,
*externalPotentialFunction,
linAlgOpContext,
50,
50,
*MContextForInv,
/**MContextForInv,*/
*MContext,
*MInvContext);

Expand Down
11 changes: 2 additions & 9 deletions analysis/classicalEnrichmentComparison/KSDFTOrthoEFE/TestKohnShamDft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -382,7 +382,6 @@ int main(int argc, char** argv)
double fermiEnergyTolerance = readParameter<double>(parameterInputFileName, "fermiEnergyTolerance", rootCout);
double fracOccupancyTolerance = readParameter<double>(parameterInputFileName, "fracOccupancyTolerance", rootCout);
double eigenSolveResidualTolerance = readParameter<double>(parameterInputFileName, "eigenSolveResidualTolerance", rootCout);
size_type chebyshevPolynomialDegree = readParameter<size_type>(parameterInputFileName, "chebyshevPolynomialDegree", rootCout);
size_type maxChebyshevFilterPass = readParameter<size_type>(parameterInputFileName, "maxChebyshevFilterPass", rootCout);
size_type numWantedEigenvalues = readParameter<size_type>(parameterInputFileName, "numWantedEigenvalues", rootCout);
double scfDensityResidualNormTolerance = readParameter<double>(parameterInputFileName, "scfDensityResidualNormTolerance", rootCout);
Expand Down Expand Up @@ -947,7 +946,7 @@ int main(int argc, char** argv)
*cfeBasisDataStorageAdaptiveOrbital,
*efeBasisDataAdaptiveOrbital,
*cfeBasisDataStorageAdaptiveOrbital,
50,
numWantedEigenvalues * ksdft::KSDFTDefaults::CELL_BATCH_SIZE,
true);

// // add device synchronize for gpu
Expand Down Expand Up @@ -982,7 +981,7 @@ int main(int argc, char** argv)
// *cfeBasisDataStorageGaussEigen,
// *efeBasisDataAdaptiveOrbital,
// /**cfeBasisDataStorageGLLEigen,*/
// 50);
// numWantedEigenvalues * ksdft::KSDFTDefaults::CELL_BATCH_SIZE,);

std::shared_ptr<const basis::OrthoEFEOverlapOperatorContext<double,
double,
Expand Down Expand Up @@ -1096,7 +1095,6 @@ int main(int argc, char** argv)
fracOccupancyTolerance,
eigenSolveResidualTolerance,
scfDensityResidualNormTolerance,
chebyshevPolynomialDegree,
maxChebyshevFilterPass,
maxSCFIter,
evaluateEnergyEverySCF,
Expand All @@ -1115,8 +1113,6 @@ int main(int argc, char** argv)
feBDEXCHamiltonian,
*externalPotentialFunction,
linAlgOpContext,
50,
50,
*MContextForInv,
*MContext,
/**MContextForInv,*/
Expand Down Expand Up @@ -1161,7 +1157,6 @@ int main(int argc, char** argv)
fracOccupancyTolerance,
eigenSolveResidualTolerance,
scfDensityResidualNormTolerance,
chebyshevPolynomialDegree,
maxChebyshevFilterPass,
maxSCFIter,
evaluateEnergyEverySCF,
Expand All @@ -1178,8 +1173,6 @@ int main(int argc, char** argv)
feBDEXCHamiltonian,
*externalPotentialFunction,
linAlgOpContext,
50,
50,
*MContextForInv,
*MContext,
/**MContextForInv,*/
Expand Down
16 changes: 8 additions & 8 deletions analysis/classicalEnrichmentComparison/Li.xml
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16 changes: 8 additions & 8 deletions analysis/classicalEnrichmentComparison/O.xml
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73 changes: 73 additions & 0 deletions analysis/classicalEnrichmentComparison/Si.xml
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18 changes: 18 additions & 0 deletions analysis/classicalEnrichmentComparison/Si_Cluster.in
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@@ -0,0 +1,18 @@
Si 14 -5.13 -5.13 -5.13
Si 14 -5.13 -5.13 5.13
Si 14 -5.13 5.13 -5.13
Si 14 -5.13 5.13 5.13
Si 14 5.13 -5.13 -5.13
Si 14 5.13 -5.13 5.13
Si 14 5.13 5.13 -5.13
Si 14 5.13 5.13 5.13
Si 14 -5.13 0 0
Si 14 5.13 0 0
Si 14 0 -5.13 0
Si 14 0 5.13 0
Si 14 0 0 -5.13
Si 14 0 0 5.13
Si 14 2.565 2.565 2.565
Si 14 2.565 -2.565 -2.565
Si 14 -2.565 2.565 -2.565
Si 14 -2.565 -2.565 2.565
5 changes: 4 additions & 1 deletion src/basis/CFEOverlapInverseOpContextGLL.h
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Original file line number Diff line number Diff line change
Expand Up @@ -30,14 +30,17 @@
#include <utils/MemorySpaceType.h>
#include <linearAlgebra/LinearAlgebraTypes.h>
#include <linearAlgebra/OperatorContext.h>
#include <linearAlgebra/CGLinearSolver.h>
#include <linearAlgebra/LinearAlgebraTypes.h>
#include <linearAlgebra/LinearSolverFunction.h>
#include <linearAlgebra/PreconditionerNone.h>
#include <basis/FEBasisManager.h>
#include <basis/FEBasisDataStorage.h>
#include <basis/CFEOverlapOperatorContext.h>
#include <quadrature/QuadratureAttributes.h>
#include <basis/FECellWiseDataOperations.h>
#include <vector>
#include <memory>
#include <basis/EnrichmentClassicalInterfaceSpherical.h>

namespace dftefe
{
Expand Down
2 changes: 1 addition & 1 deletion src/basis/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -23,10 +23,10 @@ set(DFT-EFE-BASIS-SOURCES
CFEOverlapOperatorContext.cpp
PristineEFEOverlapOperatorContext.cpp
OrthoEFEOverlapOperatorContext.cpp
EnrichmentClassicalInterfaceSpherical.cpp
L2ProjectionLinearSolverFunction.cpp
Defaults.cpp
CFEOverlapInverseOpContextGLL.cpp
EnrichmentClassicalInterfaceSpherical.cpp
OrthoEFEOverlapInverseOpContextGLL.cpp
EFEBasisDataStorageDealii.cpp
EFEBasisDofHandlerDealii.cpp
Expand Down
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