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kartickr

Bug fix done. Free energy match

Jan 17, 2023

3f6b307 · Jan 17, 2023

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Name		Name	Last commit message	Last commit date
parent directory ..
BFGSNonLinearSolver.h		BFGSNonLinearSolver.h
CO_LCAO_MOorbitals.h		CO_LCAO_MOorbitals.h
DataTypeOverloads.h		DataTypeOverloads.h
DeviceAPICalls.h		DeviceAPICalls.h
DeviceBlasWrapper.h		DeviceBlasWrapper.h
DeviceDataTypeOverloads.cu.h		DeviceDataTypeOverloads.cu.h
DeviceDataTypeOverloads.h		DeviceDataTypeOverloads.h
DeviceDataTypeOverloads.hip.h		DeviceDataTypeOverloads.hip.h
DeviceExceptions.cu.h		DeviceExceptions.cu.h
DeviceExceptions.hip.h		DeviceExceptions.hip.h
DeviceKernelLauncherConstants.h		DeviceKernelLauncherConstants.h
DeviceTypeConfig.cu.h		DeviceTypeConfig.cu.h
DeviceTypeConfig.h		DeviceTypeConfig.h
DeviceTypeConfig.hip.h		DeviceTypeConfig.hip.h
Exceptions.h		Exceptions.h
LBFGSNonLinearSolver.h		LBFGSNonLinearSolver.h
MDIEngine.h		MDIEngine.h
MPICommunicatorP2P.h		MPICommunicatorP2P.h
MPICommunicatorP2PKernels.h		MPICommunicatorP2PKernels.h
MPIPatternP2P.h		MPIPatternP2P.h
MPIRequestersBase.h		MPIRequestersBase.h
MPIRequestersNBX.h		MPIRequestersNBX.h
MPITags.h		MPITags.h
MemoryManager.h		MemoryManager.h
MemorySpaceType.h		MemorySpaceType.h
MemoryStorage.h		MemoryStorage.h
MemoryTransfer.h		MemoryTransfer.h
MemoryTransferKernelsDevice.h		MemoryTransferKernelsDevice.h
MultiVector.h		MultiVector.h
OptimizedIndexSet.h		OptimizedIndexSet.h
PeriodicTable.h		PeriodicTable.h
TypeConfig.h		TypeConfig.h
atomicOrbitalBasisManager.h		atomicOrbitalBasisManager.h
cgPRPNonLinearSolver.h		cgPRPNonLinearSolver.h
chebyshevOrthogonalizedSubspaceIterationSolver.h		chebyshevOrthogonalizedSubspaceIterationSolver.h
chebyshevOrthogonalizedSubspaceIterationSolverDevice.h		chebyshevOrthogonalizedSubspaceIterationSolverDevice.h
constants.h		constants.h
constraintMatrixInfo.h		constraintMatrixInfo.h
constraintMatrixInfoDevice.h		constraintMatrixInfoDevice.h
dealiiLinearSolver.h		dealiiLinearSolver.h
dealiiLinearSolverProblem.h		dealiiLinearSolverProblem.h
densityCalculatorCPU.h		densityCalculatorCPU.h
densityCalculatorDevice.h		densityCalculatorDevice.h
densityFirstOrderResponseCalculator.h		densityFirstOrderResponseCalculator.h
deviceDirectCCLWrapper.h		deviceDirectCCLWrapper.h
deviceKernelsGeneric.h		deviceKernelsGeneric.h
dft.h		dft.h
dftBase.h		dftBase.h
dftParameters.h		dftParameters.h
dftUtils.h		dftUtils.h
dftd.h		dftd.h
dftfeDataTypes.h		dftfeDataTypes.h
dftfeWrapper.h		dftfeWrapper.h
distributions.h		distributions.h
eigenSolver.h		eigenSolver.h
elpaScalaManager.h		elpaScalaManager.h
energyCalculator.h		energyCalculator.h
eshelbyTensor.h		eshelbyTensor.h
eshelbyTensorSpinPolarized.h		eshelbyTensorSpinPolarized.h
excDensityBaseClass.h		excDensityBaseClass.h
excDensityGGAClass.h		excDensityGGAClass.h
excDensityLDAClass.h		excDensityLDAClass.h
excManager.h		excManager.h
excWavefunctionBaseClass.h		excWavefunctionBaseClass.h
excWavefunctionNoneClass.h		excWavefunctionNoneClass.h
fileReaders.h		fileReaders.h
force.h		force.h
forceWfcContractions.h		forceWfcContractions.h
forceWfcContractionsDevice.h		forceWfcContractionsDevice.h
geoOptCell.h		geoOptCell.h
geoOptIon.h		geoOptIon.h
geometryOptimizationClass.h		geometryOptimizationClass.h
headers.h		headers.h
kerkerSolverProblem.h		kerkerSolverProblem.h
kerkerSolverProblemDevice.h		kerkerSolverProblemDevice.h
kohnShamDFTOperator.h		kohnShamDFTOperator.h
kohnShamDFTOperatorDevice.h		kohnShamDFTOperatorDevice.h
lapack_support.h		lapack_support.h
libraryMDI.h		libraryMDI.h
linearAlgebraOperations.h		linearAlgebraOperations.h
linearAlgebraOperationsDevice.h		linearAlgebraOperationsDevice.h
linearAlgebraOperationsInternal.h		linearAlgebraOperationsInternal.h
linearSolver.h		linearSolver.h
linearSolverCGDevice.h		linearSolverCGDevice.h
linearSolverDevice.h		linearSolverDevice.h
linearSolverProblemDevice.h		linearSolverProblemDevice.h
mathUtils.h		mathUtils.h
matrixmatrixmul.h		matrixmatrixmul.h
meshGenUtils.h		meshGenUtils.h
meshMovement.h		meshMovement.h
meshMovementAffineTransform.h		meshMovementAffineTransform.h
meshMovementGaussian.h		meshMovementGaussian.h
molecularDynamicsClass.h		molecularDynamicsClass.h
nonLinearSolver.h		nonLinearSolver.h
nonlinearSolverProblem.h		nonlinearSolverProblem.h
operator.h		operator.h
operatorDevice.h		operatorDevice.h
overlapPopulationAnalysis.h		overlapPopulationAnalysis.h
poissonSolverProblem.h		poissonSolverProblem.h
poissonSolverProblemDevice.h		poissonSolverProblemDevice.h
process_grid.h		process_grid.h
pseudoConverter.h		pseudoConverter.h
pseudoUtils.h		pseudoUtils.h
runParameters.h		runParameters.h
scalapack.templates.h		scalapack.templates.h
scalapackWrapper.h		scalapackWrapper.h
solveVselfInBinsDevice.h		solveVselfInBinsDevice.h
symmetry.h		symmetry.h
triangulationManager.h		triangulationManager.h
vectorUtilities.h		vectorUtilities.h
vselfBinsManager.h		vselfBinsManager.h
xmlTodftfeParser.h		xmlTodftfeParser.h
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