From fcc5d4e9e1731c9432545dd2b725d39680bf515a Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Tue, 24 Sep 2024 20:20:40 -0400 Subject: [PATCH 01/10] updated HX() in hubbard --- include/ExcDFTPlusU.h | 10 -- include/ExcSSDFunctionalBaseClass.h | 25 ---- include/KohnShamHamiltonianOperator.h | 10 +- include/excDensityGGAClass.h | 11 -- include/excDensityLDAClass.h | 11 -- include/excDensityLLMGGAClass.h | 11 -- include/hubbardClass.h | 18 --- .../KohnShamHamiltonianOperator.cc | 72 +++++++--- src/excManager/ExcDFTPlusU.cpp | 19 +-- src/excManager/excDensityGGAClass.cpp | 12 -- src/excManager/excDensityLDAClass.cpp | 13 -- src/excManager/excDensityLLMGGAClass.cpp | 14 -- src/excManager/hubbardClass.cpp | 125 ++---------------- utils/dftParameters.cc | 11 ++ 14 files changed, 77 insertions(+), 285 deletions(-) diff --git a/include/ExcDFTPlusU.h b/include/ExcDFTPlusU.h index 1123f706a..bb6336b82 100644 --- a/include/ExcDFTPlusU.h +++ b/include/ExcDFTPlusU.h @@ -40,20 +40,10 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) override; void - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) override; - void updateWaveFunctionDependentFuncDerWrtPsi( const std::shared_ptr> &auxDensityMatrixPtr, const std::vector &kPointWeights) override; diff --git a/include/ExcSSDFunctionalBaseClass.h b/include/ExcSSDFunctionalBaseClass.h index b1baff70c..3c45afd31 100644 --- a/include/ExcSSDFunctionalBaseClass.h +++ b/include/ExcSSDFunctionalBaseClass.h @@ -100,7 +100,6 @@ namespace dftfe * Similarly for dst, accumulateLocallyOwned() should be called in HX() * after this function is called. param[in] src The input vector param[out] * dst The output vector param[in] inputVecSize The size of the input vector - * param[in] factor the factor with which the output is scaled in HX() * param[in] kPointIndex the k point for which the HX() is called * param[in] spinIndex the spin index for which the HX() is called */ @@ -110,30 +109,6 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) = 0; - - - /* - * @brief The apply function that will be called in HXCheby(). - * The distribute() and updateGhostValues() for src - * has to be called before this function. - * Similarly, for dst, accumulateLocallyOwned() should be called in - * HXCheby() after this function is called. param[in] src The input vector - * param[out] dst The output vector - * param[in] inputVecSize The size of the input vector - * param[in] factor the factor with which the output is scaled in HX() - * param[in] kPointIndex the k point for which the HX() is called - * param[in] spinIndex the spin index for which the HX() is called - */ - virtual void - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) = 0; diff --git a/include/KohnShamHamiltonianOperator.h b/include/KohnShamHamiltonianOperator.h index 7b42d9981..8d18eb40f 100644 --- a/include/KohnShamHamiltonianOperator.h +++ b/include/KohnShamHamiltonianOperator.h @@ -27,7 +27,6 @@ #include #include -// ************* For debugging purposes only. Remove afterwards #include "hubbardClass.h" namespace dftfe @@ -298,12 +297,11 @@ namespace dftfe std::shared_ptr> d_hubbardClassPtr; bool d_useHubbard; + dftfe::linearAlgebra::MultiVector d_srcNonLocalTemp; + dftfe::linearAlgebra::MultiVector d_dstNonLocalTemp; - // dftfe::linearAlgebra::MultiVector - // d_hubbNonLocalProjectorTimesVectorBlock; - - // dftfe::utils::MemoryStorage - // d_cellWaveFunctionMatrixSrcHubb; + dftfe::utils::MemoryStorage + d_mapNodeIdToProcId; }; } // namespace dftfe #endif diff --git a/include/excDensityGGAClass.h b/include/excDensityGGAClass.h index 75e5c7284..c05bbbea8 100644 --- a/include/excDensityGGAClass.h +++ b/include/excDensityGGAClass.h @@ -57,17 +57,6 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) override; - - void - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) override; diff --git a/include/excDensityLDAClass.h b/include/excDensityLDAClass.h index 48b70741f..5d750374c 100644 --- a/include/excDensityLDAClass.h +++ b/include/excDensityLDAClass.h @@ -56,17 +56,6 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) override; - - void - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) override; diff --git a/include/excDensityLLMGGAClass.h b/include/excDensityLLMGGAClass.h index dbdad9b81..2691599b8 100644 --- a/include/excDensityLLMGGAClass.h +++ b/include/excDensityLLMGGAClass.h @@ -43,17 +43,6 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) override; - - void - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) override; diff --git a/include/hubbardClass.h b/include/hubbardClass.h index c73ac5f51..3dc0cfc4a 100644 --- a/include/hubbardClass.h +++ b/include/hubbardClass.h @@ -166,24 +166,6 @@ namespace dftfe const dftfe::linearAlgebra::MultiVector &src, dftfe::linearAlgebra::MultiVector & dst, const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex); - - /* - * @brief This function is similar to above - * but used in HXCheby(). A different function is required from above as the - * src requires a different initialisation - * V_h \psi^{\sigma}_i = \sum_{I} | \phi^{I}_m> A^{I \sigma}_{m m'} < \phi^{I}_m' | \psi^{\sigma}_i > - * Where A is the coupling matrix. In the case of hubbard, it is a dense - * matrix for each atom I. - */ - void - applyPotentialDueToHubbardCorrectionCheby( - const dftfe::linearAlgebra::MultiVector &src, - dftfe::linearAlgebra::MultiVector & dst, - const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex); diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index 5a5ea3f80..8f53f7c04 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -686,6 +686,26 @@ namespace dftfe d_densityQuadratureID, false, false); + + d_basisOperationsPtr->createMultiVector( + numWaveFunctions, + d_srcNonLocalTemp); + d_basisOperationsPtr->createMultiVector( + numWaveFunctions, + d_dstNonLocalTemp); + + dftfe::utils::MemoryStorage + nodeIds; + + unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); + nodeIds.resize(relaventDofs ); + for (dftfe::size_type i = 0; i < relaventDofs; i++) { + nodeIds.data()[i] = i * numWaveFunctions; + } + d_mapNodeIdToProcId.resize(relaventDofs); + d_mapNodeIdToProcId.copyFrom(nodeIds); + d_numVectorsInternal = numWaveFunctions; } @@ -1020,13 +1040,22 @@ namespace dftfe if (!onlyHPrimePartForFirstOrderDensityMatResponse) { + + unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); + d_BLASWrapperPtr->stridedBlockScaleCopy( + numberWavefunctions, relaventDofs, 1.0, getInverseSqrtMassVector().data(), src.data(), + d_srcNonLocalTemp.data(), d_mapNodeIdToProcId.data()); + d_excManagerPtr->getExcSSDFunctionalObj() - ->applyWaveFunctionDependentFuncDerWrtPsi(src, - dst, + ->applyWaveFunctionDependentFuncDerWrtPsi(d_srcNonLocalTemp, + d_dstNonLocalTemp, numberWavefunctions, - scalarHX, d_kPointIndex, d_spinIndex); + + d_BLASWrapperPtr->stridedBlockScaleCopy( + numberWavefunctions, relaventDofs, scalarHX, getInverseSqrtMassVector().data(), d_dstNonLocalTemp.data(), + dst.data(), d_mapNodeIdToProcId.data()); } inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr @@ -1210,23 +1239,28 @@ namespace dftfe if (!onlyHPrimePartForFirstOrderDensityMatResponse) { - if (d_useHubbard) - { - src.updateGhostValues(); - d_basisOperationsPtr->distribute(src); - d_excManagerPtr->getExcSSDFunctionalObj() - ->applyWaveFunctionDependentFuncDerWrtPsiCheby( - src, - dst, - numberWavefunctions, - scalarHX, - d_kPointIndex, - d_spinIndex); + unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); - src.zeroOutGhosts(); - inverseMassVectorScaledConstraintsNoneDataInfoPtr->set_zero( - src); - } + d_srcNonLocalTemp.getData().conpyFrom(src.getData()); + + d_srcNonLocalTemp.updateGhostValues(); + d_basisOperationsPtr->distribute(d_srcNonLocalTemp); + + d_excManagerPtr->getExcSSDFunctionalObj() + ->applyWaveFunctionDependentFuncDerWrtPsi(d_srcNonLocalTemp, + d_dstNonLocalTemp, + numberWavefunctions, + d_kPointIndex, + d_spinIndex); + + d_BLASWrapperPtr->stridedBlockScaleCopy( + numberWavefunctions, + relaventDofs, + scalarHX, + d_basisOperationsPtr->inverseMassVectorBasisData().data(), + d_dstNonLocalTemp.data(), + dst.data(), + d_mapNodeIdToProcId.data()); } inverseMassVectorScaledConstraintsNoneDataInfoPtr diff --git a/src/excManager/ExcDFTPlusU.cpp b/src/excManager/ExcDFTPlusU.cpp index 036922da6..4dc26e427 100644 --- a/src/excManager/ExcDFTPlusU.cpp +++ b/src/excManager/ExcDFTPlusU.cpp @@ -70,22 +70,6 @@ namespace dftfe outputDataAttributes); } - template - void - ExcDFTPlusU:: - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) - { - d_hubbardClassPtr->applyPotentialDueToHubbardCorrectionCheby( - src, dst, inputVecSize, factor, kPointIndex, spinIndex); - } - template void ExcDFTPlusU::applyWaveFunctionDependentFuncDerWrtPsi( @@ -93,12 +77,11 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) { d_hubbardClassPtr->applyPotentialDueToHubbardCorrection( - src, dst, inputVecSize, factor, kPointIndex, spinIndex); + src, dst, inputVecSize, kPointIndex, spinIndex); } diff --git a/src/excManager/excDensityGGAClass.cpp b/src/excManager/excDensityGGAClass.cpp index f380f26fc..905047bd5 100644 --- a/src/excManager/excDensityGGAClass.cpp +++ b/src/excManager/excDensityGGAClass.cpp @@ -286,22 +286,10 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) {} - template - void - excDensityGGAClass::applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) - {} template void diff --git a/src/excManager/excDensityLDAClass.cpp b/src/excManager/excDensityLDAClass.cpp index 7891d9cc2..c641257bc 100644 --- a/src/excManager/excDensityLDAClass.cpp +++ b/src/excManager/excDensityLDAClass.cpp @@ -234,19 +234,6 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) - {} - - template - void - excDensityLDAClass::applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) {} diff --git a/src/excManager/excDensityLLMGGAClass.cpp b/src/excManager/excDensityLLMGGAClass.cpp index 21b9548df..95f0da650 100644 --- a/src/excManager/excDensityLLMGGAClass.cpp +++ b/src/excManager/excDensityLLMGGAClass.cpp @@ -606,24 +606,10 @@ namespace dftfe & src, dftfe::linearAlgebra::MultiVector &dst, const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) {} - template - void - excDensityLLMGGAClass:: - applyWaveFunctionDependentFuncDerWrtPsiCheby( - const dftfe::linearAlgebra::MultiVector - & src, - dftfe::linearAlgebra::MultiVector &dst, - const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) - {} - template void excDensityLLMGGAClass::updateWaveFunctionDependentFuncDerWrtPsi( diff --git a/src/excManager/hubbardClass.cpp b/src/excManager/hubbardClass.cpp index 085c8f520..48fa39036 100644 --- a/src/excManager/hubbardClass.cpp +++ b/src/excManager/hubbardClass.cpp @@ -1035,7 +1035,6 @@ namespace dftfe const dftfe::linearAlgebra::MultiVector &src, dftfe::linearAlgebra::MultiVector & dst, const unsigned int inputVecSize, - const double factor, const unsigned int kPointIndex, const unsigned int spinIndex) { @@ -1077,113 +1076,7 @@ namespace dftfe { std::pair cellRange( iCell, std::min(iCell + d_cellsBlockSizeApply, nCells)); - d_BLASWrapperMemPtr->stridedBlockScaleCopy( - inputVecSize, - nDofsPerCell * (cellRange.second - cellRange.first), - 1.0, - d_BasisOperatorMemPtr->cellInverseSqrtMassVectorBasisData() - .data() + - cellRange.first * nDofsPerCell, - src.data(), - d_cellWaveFunctionMatrixSrc.data() + - cellRange.first * nDofsPerCell * inputVecSize, - d_BasisOperatorMemPtr->d_flattenedCellDofIndexToProcessDofIndexMap - .data() + - cellRange.first * nDofsPerCell); - - d_nonLocalOperator->applyCconjtransOnX( - d_cellWaveFunctionMatrixSrc.data() + - cellRange.first * nDofsPerCell * inputVecSize, - cellRange); - } - d_hubbNonLocalProjectorTimesVectorBlock.setValue(0); - d_nonLocalOperator->applyAllReduceOnCconjtransX( - d_hubbNonLocalProjectorTimesVectorBlock); - d_nonLocalOperator->applyVOnCconjtransX( - CouplingStructure::dense, - d_couplingMatrixEntries[spinIndex], - d_hubbNonLocalProjectorTimesVectorBlock, - true); - - for (unsigned int iCell = 0; iCell < nCells; - iCell += d_cellsBlockSizeApply) - { - std::pair cellRange( - iCell, std::min(iCell + d_cellsBlockSizeApply, nCells)); - - // d_cellWaveFunctionMatrixDst has to be reinitialised to zero - // before applyCOnVCconjtransX() is called - d_cellWaveFunctionMatrixDst.setValue(0.0); - - d_nonLocalOperator->applyCOnVCconjtransX( - d_cellWaveFunctionMatrixDst.data(), cellRange); - - - d_BLASWrapperMemPtr->axpyStridedBlockAtomicAdd( - inputVecSize, - nDofsPerCell * (cellRange.second - cellRange.first), - factor, - d_BasisOperatorMemPtr->cellInverseSqrtMassVectorBasisData() - .data() + - cellRange.first * nDofsPerCell, - d_cellWaveFunctionMatrixDst.data(), - dst.data(), - d_BasisOperatorMemPtr->d_flattenedCellDofIndexToProcessDofIndexMap - .data() + - cellRange.first * nDofsPerCell); - } - } - } - - template - void - hubbard::applyPotentialDueToHubbardCorrectionCheby( - const dftfe::linearAlgebra::MultiVector &src, - dftfe::linearAlgebra::MultiVector & dst, - const unsigned int inputVecSize, - const double factor, - const unsigned int kPointIndex, - const unsigned int spinIndex) - { - if (d_nonLocalOperator->getTotalNonLocalElementsInCurrentProcessor() > 0) - { - const unsigned int nCells = d_BasisOperatorMemPtr->nCells(); - const unsigned int nDofsPerCell = d_BasisOperatorMemPtr->nDofsPerCell(); - - const ValueType scalarCoeffAlpha = ValueType(1.0), - scalarCoeffBeta = ValueType(0.0); - - // TODO check if this will lead to performance degradation - d_cellWaveFunctionMatrixDst.setValue(0.0); - d_cellWaveFunctionMatrixSrc.setValue(0.0); - Assert( - d_cellWaveFunctionMatrixSrc.size() < - nCells * nDofsPerCell * inputVecSize, - dealii::ExcMessage( - "DFT-FE Error: d_cellWaveFunctionMatrixSrc in Hubbard is not set properly. Call initialiseCellWaveFunctionPointers().")); - - Assert( - d_cellWaveFunctionMatrixDst.size() < - d_cellsBlockSizeApply * nDofsPerCell * inputVecSize, - dealii::ExcMessage( - "DFT-FE Error: d_cellWaveFunctionMatrixSrc in Hubbard is not set properly. Call initialiseCellWaveFunctionPointers().")); - - Assert( - d_BasisOperatorMemPtr->nVectors() == inputVecSize, - dealii::ExcMessage( - "DFT-FE Error: d_BasisOperatorMemPtr in Hubbard is not set with correct input size.")); - - unsigned int hamiltonianIndex = - d_dftParamsPtr->memOptMode ? - 0 : - kPointIndex * (d_dftParamsPtr->spinPolarized + 1) + spinIndex; - - for (unsigned int iCell = 0; iCell < nCells; - iCell += d_cellsBlockSizeApply) - { - std::pair cellRange( - iCell, std::min(iCell + d_cellsBlockSizeApply, nCells)); d_BLASWrapperMemPtr->stridedCopyToBlock( inputVecSize, nDofsPerCell * (cellRange.second - cellRange.first), @@ -1222,17 +1115,15 @@ namespace dftfe d_nonLocalOperator->applyCOnVCconjtransX( d_cellWaveFunctionMatrixDst.data(), cellRange); + d_BLASWrapperMemPtr->axpyStridedBlockAtomicAdd( - inputVecSize, - nDofsPerCell * (cellRange.second - cellRange.first), - factor, - d_BasisOperatorMemPtr->cellInverseMassVectorBasisData().data() + - cellRange.first * nDofsPerCell, - d_cellWaveFunctionMatrixDst.data(), - dst.data(), - d_BasisOperatorMemPtr->d_flattenedCellDofIndexToProcessDofIndexMap - .data() + - cellRange.first * nDofsPerCell); + inputVecSize, + nDofsPerCell * (cellRange.second - cellRange.first), + d_cellWaveFunctionMatrixDst.data(), + dst.data(), + d_BasisOperatorMemPtr->d_flattenedCellDofIndexToProcessDofIndexMap + .data() + + cellRange.first * nDofsPerCell); } } } diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc index 5fac857c5..f49045879 100644 --- a/utils/dftParameters.cc +++ b/utils/dftParameters.cc @@ -2095,6 +2095,17 @@ namespace dftfe if (numCoreWfcRR != 0) useSinglePrecCheby = false; + + // checking if the XC type is compatible with + // overlap compute communication cheby + + std::string isHubbard = (XCType.substr(XCType.size() - 2) == "+U") ? true : false; + std::string isLocalXC = (XCType.substr(0,3) == "LDA") || (XCType.substr(0,3) == "GGA"); + if (isHubbard || !isLocalXC) + { + overlapComputeCommunCheby = false; + } + } From 6b3eb827d010d95f6e30e2068830e5a7d690dc7f Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Tue, 24 Sep 2024 19:01:17 -0700 Subject: [PATCH 02/10] hubbard test cases passing --- include/KohnShamHamiltonianOperator.h | 6 ++- .../KohnShamHamiltonianOperator.cc | 44 ++++++++++++------- src/excManager/hubbardClass.cpp | 15 ++++--- .../real/ptSingleAtomHubb.prm.in | 1 - testsGPU/pseudopotential/real/PtAu_hubb.prm | 1 - utils/dftParameters.cc | 14 +++--- 6 files changed, 47 insertions(+), 34 deletions(-) diff --git a/include/KohnShamHamiltonianOperator.h b/include/KohnShamHamiltonianOperator.h index 8d18eb40f..8cd38523d 100644 --- a/include/KohnShamHamiltonianOperator.h +++ b/include/KohnShamHamiltonianOperator.h @@ -297,8 +297,10 @@ namespace dftfe std::shared_ptr> d_hubbardClassPtr; bool d_useHubbard; - dftfe::linearAlgebra::MultiVector d_srcNonLocalTemp; - dftfe::linearAlgebra::MultiVector d_dstNonLocalTemp; + dftfe::linearAlgebra::MultiVector + d_srcNonLocalTemp; + dftfe::linearAlgebra::MultiVector + d_dstNonLocalTemp; dftfe::utils::MemoryStorage d_mapNodeIdToProcId; diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index 8f53f7c04..7b1500e9b 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -687,20 +687,19 @@ namespace dftfe false, false); - d_basisOperationsPtr->createMultiVector( - numWaveFunctions, - d_srcNonLocalTemp); - d_basisOperationsPtr->createMultiVector( - numWaveFunctions, - d_dstNonLocalTemp); + d_basisOperationsPtr->createMultiVector(numWaveFunctions, + d_srcNonLocalTemp); + d_basisOperationsPtr->createMultiVector(numWaveFunctions, + d_dstNonLocalTemp); dftfe::utils::MemoryStorage nodeIds; unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); - nodeIds.resize(relaventDofs ); - for (dftfe::size_type i = 0; i < relaventDofs; i++) { + nodeIds.resize(relaventDofs); + for (dftfe::size_type i = 0; i < relaventDofs; i++) + { nodeIds.data()[i] = i * numWaveFunctions; } d_mapNodeIdToProcId.resize(relaventDofs); @@ -1040,11 +1039,15 @@ namespace dftfe if (!onlyHPrimePartForFirstOrderDensityMatResponse) { - unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); d_BLASWrapperPtr->stridedBlockScaleCopy( - numberWavefunctions, relaventDofs, 1.0, getInverseSqrtMassVector().data(), src.data(), - d_srcNonLocalTemp.data(), d_mapNodeIdToProcId.data()); + numberWavefunctions, + relaventDofs, + 1.0, + getInverseSqrtMassVector().data(), + src.data(), + d_srcNonLocalTemp.data(), + d_mapNodeIdToProcId.data()); d_excManagerPtr->getExcSSDFunctionalObj() ->applyWaveFunctionDependentFuncDerWrtPsi(d_srcNonLocalTemp, @@ -1053,9 +1056,14 @@ namespace dftfe d_kPointIndex, d_spinIndex); - d_BLASWrapperPtr->stridedBlockScaleCopy( - numberWavefunctions, relaventDofs, scalarHX, getInverseSqrtMassVector().data(), d_dstNonLocalTemp.data(), - dst.data(), d_mapNodeIdToProcId.data()); + d_BLASWrapperPtr->axpyStridedBlockAtomicAdd( + numberWavefunctions, + relaventDofs, + scalarHX, + getInverseSqrtMassVector().data(), + d_dstNonLocalTemp.data(), + dst.data(), + d_mapNodeIdToProcId.data()); } inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr @@ -1241,7 +1249,11 @@ namespace dftfe { unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); - d_srcNonLocalTemp.getData().conpyFrom(src.getData()); + d_BLASWrapperPtr->xcopy(relaventDofs * numberWavefunctions, + src.data(), + 1, + d_srcNonLocalTemp.data(), + 1); d_srcNonLocalTemp.updateGhostValues(); d_basisOperationsPtr->distribute(d_srcNonLocalTemp); @@ -1253,7 +1265,7 @@ namespace dftfe d_kPointIndex, d_spinIndex); - d_BLASWrapperPtr->stridedBlockScaleCopy( + d_BLASWrapperPtr->axpyStridedBlockAtomicAdd( numberWavefunctions, relaventDofs, scalarHX, diff --git a/src/excManager/hubbardClass.cpp b/src/excManager/hubbardClass.cpp index 48fa39036..a9f2dab75 100644 --- a/src/excManager/hubbardClass.cpp +++ b/src/excManager/hubbardClass.cpp @@ -1038,6 +1038,7 @@ namespace dftfe const unsigned int kPointIndex, const unsigned int spinIndex) { + dst.setValue(0.0); if (d_nonLocalOperator->getTotalNonLocalElementsInCurrentProcessor() > 0) { const unsigned int nCells = d_BasisOperatorMemPtr->nCells(); @@ -1117,13 +1118,13 @@ namespace dftfe d_BLASWrapperMemPtr->axpyStridedBlockAtomicAdd( - inputVecSize, - nDofsPerCell * (cellRange.second - cellRange.first), - d_cellWaveFunctionMatrixDst.data(), - dst.data(), - d_BasisOperatorMemPtr->d_flattenedCellDofIndexToProcessDofIndexMap - .data() + - cellRange.first * nDofsPerCell); + inputVecSize, + nDofsPerCell * (cellRange.second - cellRange.first), + d_cellWaveFunctionMatrixDst.data(), + dst.data(), + d_BasisOperatorMemPtr->d_flattenedCellDofIndexToProcessDofIndexMap + .data() + + cellRange.first * nDofsPerCell); } } } diff --git a/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in b/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in index b0a196fc9..7350b1d9a 100644 --- a/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in +++ b/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in @@ -44,7 +44,6 @@ subsection SCF parameters set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 20 set ENABLE HAMILTONIAN TIMES VECTOR OPTIM = false set CHEBYSHEV FILTER TOLERANCE = 1e-05 - set OVERLAP COMPUTE COMMUN CHEBY = false end end diff --git a/testsGPU/pseudopotential/real/PtAu_hubb.prm b/testsGPU/pseudopotential/real/PtAu_hubb.prm index 1ded63aca..04e33d149 100644 --- a/testsGPU/pseudopotential/real/PtAu_hubb.prm +++ b/testsGPU/pseudopotential/real/PtAu_hubb.prm @@ -42,7 +42,6 @@ subsection SCF parameters set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 40 set ENABLE HAMILTONIAN TIMES VECTOR OPTIM = false set CHEBYSHEV FILTER TOLERANCE = 1e-02 - set OVERLAP COMPUTE COMMUN CHEBY = false end end diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc index f49045879..cf0645074 100644 --- a/utils/dftParameters.cc +++ b/utils/dftParameters.cc @@ -2095,17 +2095,17 @@ namespace dftfe if (numCoreWfcRR != 0) useSinglePrecCheby = false; - + // checking if the XC type is compatible with // overlap compute communication cheby - std::string isHubbard = (XCType.substr(XCType.size() - 2) == "+U") ? true : false; - std::string isLocalXC = (XCType.substr(0,3) == "LDA") || (XCType.substr(0,3) == "GGA"); + bool isHubbard = (XCType.substr(XCType.size() - 2) == "+U"); + bool isLocalXC = + (XCType.substr(0, 3) == "LDA") || (XCType.substr(0, 3) == "GGA"); if (isHubbard || !isLocalXC) - { - overlapComputeCommunCheby = false; - } - + { + overlapComputeCommunCheby = false; + } } From ceaffb5c59ef7aa4bc0acaafb64277981269c477 Mon Sep 17 00:00:00 2001 From: vishal-subbu Date: Thu, 26 Sep 2024 16:05:31 -0400 Subject: [PATCH 03/10] hubbard ctests passing --- src/dftOperator/KohnShamHamiltonianOperator.cc | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index 7b1500e9b..4a666a8a0 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -1049,6 +1049,9 @@ namespace dftfe d_srcNonLocalTemp.data(), d_mapNodeIdToProcId.data()); + d_srcNonLocalTemp.updateGhostValues(); + d_basisOperationsPtr->distribute(d_srcNonLocalTemp); + d_excManagerPtr->getExcSSDFunctionalObj() ->applyWaveFunctionDependentFuncDerWrtPsi(d_srcNonLocalTemp, d_dstNonLocalTemp, @@ -1056,6 +1059,12 @@ namespace dftfe d_kPointIndex, d_spinIndex); + + d_basisOperationsPtr + ->d_constraintInfo[d_basisOperationsPtr->d_dofHandlerID] + .distribute_slave_to_master(d_dstNonLocalTemp); + + d_BLASWrapperPtr->axpyStridedBlockAtomicAdd( numberWavefunctions, relaventDofs, @@ -1265,6 +1274,11 @@ namespace dftfe d_kPointIndex, d_spinIndex); + + d_basisOperationsPtr + ->d_constraintInfo[d_basisOperationsPtr->d_dofHandlerID] + .distribute_slave_to_master(d_dstNonLocalTemp); + d_BLASWrapperPtr->axpyStridedBlockAtomicAdd( numberWavefunctions, relaventDofs, From d7d98a5cce191c8256766ae57ac56f1646468c0a Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Thu, 26 Sep 2024 16:17:20 -0400 Subject: [PATCH 04/10] updated reinitKPoints() --- include/ExcDFTPlusU.h | 3 +++ include/ExcSSDFunctionalBaseClass.h | 3 +++ include/excDensityGGAClass.h | 3 +++ include/excDensityLDAClass.h | 3 +++ include/excDensityLLMGGAClass.h | 3 +++ src/dftOperator/KohnShamHamiltonianOperator.cc | 15 +++------------ src/excManager/ExcDFTPlusU.cpp | 8 ++++++++ src/excManager/excDensityGGAClass.cpp | 7 +++++++ src/excManager/excDensityLDAClass.cpp | 7 +++++++ src/excManager/excDensityLLMGGAClass.cpp | 7 +++++++ 10 files changed, 47 insertions(+), 12 deletions(-) diff --git a/include/ExcDFTPlusU.h b/include/ExcDFTPlusU.h index bb6336b82..dce3aca1b 100644 --- a/include/ExcDFTPlusU.h +++ b/include/ExcDFTPlusU.h @@ -76,6 +76,9 @@ namespace dftfe const std::vector &outputDataAttributes) const override; + void + reinitKPointDependentVariables(unsigned int kPointIndex) override; + void initialiseHubbardClass( const MPI_Comm &mpi_comm_parent, diff --git a/include/ExcSSDFunctionalBaseClass.h b/include/ExcSSDFunctionalBaseClass.h index 3c45afd31..dd4afa7ae 100644 --- a/include/ExcSSDFunctionalBaseClass.h +++ b/include/ExcSSDFunctionalBaseClass.h @@ -169,6 +169,9 @@ namespace dftfe const std::vector &outputDataAttributes) const = 0; + virtual void + reinitKPointDependentVariables(unsigned int kPointIndex) = 0; + protected: const std::vector d_densityDescriptorAttributesList; diff --git a/include/excDensityGGAClass.h b/include/excDensityGGAClass.h index c05bbbea8..85a5aca17 100644 --- a/include/excDensityGGAClass.h +++ b/include/excDensityGGAClass.h @@ -75,6 +75,9 @@ namespace dftfe double getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override; + void + reinitKPointDependentVariables(unsigned int kPointIndex) override; + private: NNGGA * d_NNGGAPtr; std::shared_ptr d_funcXPtr; diff --git a/include/excDensityLDAClass.h b/include/excDensityLDAClass.h index 5d750374c..b4f9889cd 100644 --- a/include/excDensityLDAClass.h +++ b/include/excDensityLDAClass.h @@ -74,6 +74,9 @@ namespace dftfe double getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override; + void + reinitKPointDependentVariables(unsigned int kPointIndex) override; + private: NNLDA * d_NNLDAPtr; std::shared_ptr d_funcXPtr; diff --git a/include/excDensityLLMGGAClass.h b/include/excDensityLLMGGAClass.h index 2691599b8..5714b33b4 100644 --- a/include/excDensityLLMGGAClass.h +++ b/include/excDensityLLMGGAClass.h @@ -61,6 +61,9 @@ namespace dftfe double getExpectationOfWaveFunctionDependentExcFuncDerWrtPsi() override; + void + reinitKPointDependentVariables(unsigned int kPointIndex) override; + private: NNLLMGGA * d_NNLLMGGAPtr; std::shared_ptr d_funcXPtr; diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index 4a666a8a0..f7d6912f1 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -602,10 +602,7 @@ namespace dftfe if constexpr (dftfe::utils::MemorySpace::DEVICE == memorySpace) { - if (d_useHubbard) - { - d_hubbardClassPtr->initialiseOperatorActionOnX(d_kPointIndex); - } + d_excManagerPtr->getExcSSDFunctionalObj()->reinitKPointDependentVariables(d_kPointIndex); } if constexpr (dftfe::utils::MemorySpace::DEVICE == memorySpace) @@ -937,10 +934,7 @@ namespace dftfe d_ONCVnonLocalOperator->initialiseOperatorActionOnX(d_kPointIndex); } - if (d_useHubbard) - { - d_hubbardClassPtr->initialiseOperatorActionOnX(d_kPointIndex); - } + d_excManagerPtr->getExcSSDFunctionalObj()->reinitKPointDependentVariables(d_kPointIndex); } const bool hasNonlocalComponents = d_dftParamsPtr->isPseudopotential && @@ -1130,10 +1124,7 @@ namespace dftfe d_ONCVnonLocalOperator->initialiseOperatorActionOnX( d_kPointIndex); } - if (d_useHubbard) - { - d_hubbardClassPtr->initialiseOperatorActionOnX(d_kPointIndex); - } + d_excManagerPtr->getExcSSDFunctionalObj()->reinitKPointDependentVariables(d_kPointIndex); } #pragma omp parallel for num_threads(d_nOMPThreads) for (unsigned int iCell = 0; iCell < numCells; diff --git a/src/excManager/ExcDFTPlusU.cpp b/src/excManager/ExcDFTPlusU.cpp index 4dc26e427..866a955a2 100644 --- a/src/excManager/ExcDFTPlusU.cpp +++ b/src/excManager/ExcDFTPlusU.cpp @@ -193,6 +193,14 @@ namespace dftfe return d_hubbardClassPtr; } + template + void + ExcDFTPlusU::reinitKPointDependentVariables(unsigned int kPointIndex) + { + d_hubbardClassPtr->initialiseOperatorActionOnX(kPointIndex); + } + + template class ExcDFTPlusU; #ifdef DFTFE_WITH_DEVICE diff --git a/src/excManager/excDensityGGAClass.cpp b/src/excManager/excDensityGGAClass.cpp index 905047bd5..ffd108182 100644 --- a/src/excManager/excDensityGGAClass.cpp +++ b/src/excManager/excDensityGGAClass.cpp @@ -319,6 +319,13 @@ namespace dftfe return 0.0; } + template + void + excDensityGGAClass::reinitKPointDependentVariables(unsigned int kPointIndex) + { + + } + template class excDensityGGAClass; #ifdef DFTFE_WITH_DEVICE template class excDensityGGAClass; diff --git a/src/excManager/excDensityLDAClass.cpp b/src/excManager/excDensityLDAClass.cpp index c641257bc..2cb9544f9 100644 --- a/src/excManager/excDensityLDAClass.cpp +++ b/src/excManager/excDensityLDAClass.cpp @@ -266,6 +266,13 @@ namespace dftfe return 0.0; } + template + void + excDensityLDAClass::reinitKPointDependentVariables(unsigned int kPointIndex) + { + + } + template class excDensityLDAClass; #ifdef DFTFE_WITH_DEVICE template class excDensityLDAClass; diff --git a/src/excManager/excDensityLLMGGAClass.cpp b/src/excManager/excDensityLLMGGAClass.cpp index 95f0da650..352e6fc03 100644 --- a/src/excManager/excDensityLLMGGAClass.cpp +++ b/src/excManager/excDensityLLMGGAClass.cpp @@ -638,6 +638,13 @@ namespace dftfe return 0.0; } + template + void + excDensityLLMGGAClass::reinitKPointDependentVariables(unsigned int kPointIndex) + { + + } + template class excDensityLLMGGAClass; #ifdef DFTFE_WITH_DEVICE template class excDensityLLMGGAClass; From 107862802fdbeb63544a3c0b5ceaaea5781161f7 Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Thu, 26 Sep 2024 13:56:07 -0700 Subject: [PATCH 05/10] added k point test for hubbard --- .../complex/78_Pt_18_2.2_2.4_pbe_n_v1.0.upf | 5754 +++++++++++++++++ .../pseudopotential/complex/PtCoordinates.inp | 1 + .../complex/PtDomainVectors.inp | 3 + .../dft/pseudopotential/complex/PtHubbard.inp | 5 + .../dft/pseudopotential/complex/PtPseudo.inp | 1 + .../complex/PtSingleAtomHubb.mpirun=32.output | 89 + .../complex/PtSingleAtomHubb.prm.in | 66 + 7 files changed, 5919 insertions(+) create mode 100644 tests/dft/pseudopotential/complex/78_Pt_18_2.2_2.4_pbe_n_v1.0.upf create mode 100644 tests/dft/pseudopotential/complex/PtCoordinates.inp create mode 100644 tests/dft/pseudopotential/complex/PtDomainVectors.inp create mode 100644 tests/dft/pseudopotential/complex/PtHubbard.inp create mode 100644 tests/dft/pseudopotential/complex/PtPseudo.inp create mode 100644 tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output create mode 100644 tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in diff --git a/tests/dft/pseudopotential/complex/78_Pt_18_2.2_2.4_pbe_n_v1.0.upf b/tests/dft/pseudopotential/complex/78_Pt_18_2.2_2.4_pbe_n_v1.0.upf new file mode 100644 index 000000000..6170fa38f --- /dev/null +++ b/tests/dft/pseudopotential/complex/78_Pt_18_2.2_2.4_pbe_n_v1.0.upf @@ -0,0 +1,5754 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pt 78.00 10 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 9.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.29184 -3.74179 4 9 7.90000 + 1 2.18760 -2.05865 4 9 5.96918 + 2 2.35000 -0.22569 4 9 6.09747 + 3 2.33963 0.10000 4 8 8.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 3 1.53453 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.53382 + 1 2 2.50000 + 2 2 1.00000 + 3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.37000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -14.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 5.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 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2.0040063764E-06 1.9780799837E-06 1.9524891035E-06 1.9272293935E-06 + 1.9022965674E-06 1.8776863944E-06 1.8533946985E-06 1.8294173578E-06 + 1.8057503036E-06 1.7823895199E-06 1.7593310429E-06 1.7365709597E-06 + 1.7141054084E-06 1.6919305769E-06 1.6700427024E-06 1.6484380709E-06 + 1.6271130164E-06 1.6060639204E-06 1.5852872112E-06 1.5647793633E-06 + 1.5445368970E-06 1.5245563774E-06 1.5048344141E-06 1.4853676607E-06 + + diff --git a/tests/dft/pseudopotential/complex/PtCoordinates.inp b/tests/dft/pseudopotential/complex/PtCoordinates.inp new file mode 100644 index 000000000..0080db7d5 --- /dev/null +++ b/tests/dft/pseudopotential/complex/PtCoordinates.inp @@ -0,0 +1 @@ +78 18 0.0 0.0 0.0 diff --git a/tests/dft/pseudopotential/complex/PtDomainVectors.inp b/tests/dft/pseudopotential/complex/PtDomainVectors.inp new file mode 100644 index 000000000..b1571b2b7 --- /dev/null +++ b/tests/dft/pseudopotential/complex/PtDomainVectors.inp @@ -0,0 +1,3 @@ +8.0 0.0 0.0 +0.0 8.0 0.0 +0.0 0.0 8.0 diff --git a/tests/dft/pseudopotential/complex/PtHubbard.inp b/tests/dft/pseudopotential/complex/PtHubbard.inp new file mode 100644 index 000000000..94866ea55 --- /dev/null +++ b/tests/dft/pseudopotential/complex/PtHubbard.inp @@ -0,0 +1,5 @@ +2 +0 0 +1 78 0.169047 1 9.0 +5 2 +78 1 diff --git a/tests/dft/pseudopotential/complex/PtPseudo.inp b/tests/dft/pseudopotential/complex/PtPseudo.inp new file mode 100644 index 000000000..a4f8f7f50 --- /dev/null +++ b/tests/dft/pseudopotential/complex/PtPseudo.inp @@ -0,0 +1 @@ +78 78_Pt_18_2.2_2.4_pbe_n_v1.0.upf diff --git a/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output new file mode 100644 index 000000000..56356aafe --- /dev/null +++ b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output @@ -0,0 +1,89 @@ +number of atoms: 1 +number of atoms types: 1 +Z:78 +============================================================================================================================= +number of electrons: 18 +number of eigen values: 30 +============================================================================================================================= +Total number of k-points 2 +-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)------------- +v1 : 8.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 +v2 : 0.000000000000000000e+00 8.000000000000000000e+00 0.000000000000000000e+00 +v3 : 0.000000000000000000e+00 0.000000000000000000e+00 8.000000000000000000e+00 +----------------------------------------------------------------------------------------- +-----Fractional coordinates of atoms------ +AtomId 0: 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 +----------------------------------------------------------------------------------------- +Number Image Charges 407 + +Finite element mesh information +------------------------------------------------- +FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3 +FE interpolating polynomial order for electrostatics solve: 3 +FE interpolating polynomial order for nodal electron density computation: 5 +number of elements: 4096 +number of degrees of freedom for the Kohn-Sham eigenvalue problem : 117649 +------------------------------------------------- + +Setting initial guess for wavefunctions.... + +Reading initial guess for electron-density..... + +Pseudopotential initalization.... + +Reading data for core electron-density to be used in nonlinear core-correction..... + +Starting SCF iterations.... + +Energy computations (Hartree) +------------------- + Total energy: -129.75828455 + +Energy computations (Hartree) +------------------- + Total energy: -128.94878186 + +Energy computations (Hartree) +------------------- + Total energy: -128.97090345 + +Energy computations (Hartree) +------------------- + Total energy: -129.08888010 + +Energy computations (Hartree) +------------------- + Total energy: -129.09580311 + +Energy computations (Hartree) +------------------- + Total energy: -129.13153262 + +Energy computations (Hartree) +------------------- + Total energy: -129.11225054 + +Energy computations (Hartree) +------------------- + Total energy: -129.10226951 + +Energy computations (Hartree) +------------------- + Total energy: -129.11312613 + +Energy computations (Hartree) +------------------- + Total energy: -129.11686032 + +Energy computations (Hartree) +------------------- + Total energy: -129.11838731 + +Energy computations (Hartree) +------------------- + Total energy: -129.11877216 +SCF iterations converged to the specified tolerance after: 12 iterations. + +Energy computations (Hartree) +------------------- + Total energy: -129.11874679 diff --git a/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in new file mode 100644 index 000000000..ff7e2a11d --- /dev/null +++ b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in @@ -0,0 +1,66 @@ +set VERBOSITY=0 +set REPRODUCIBLE OUTPUT=true +subsection Geometry + set NATOMS=1 + set NATOM TYPES=1 + set ATOMIC COORDINATES FILE = @SOURCE_DIR@/PtCoordinates.inp + set DOMAIN VECTORS FILE = @SOURCE_DIR@/PtDomainVectors.inp +end + +subsection Boundary conditions + set PERIODIC1 = true + set PERIODIC2 = true + set PERIODIC3 = true +end + +subsection Brillouin zone k point sampling options + subsection Monkhorst-Pack (MP) grid generation + set SAMPLING POINTS 1 = 2 + set SAMPLING POINTS 2 = 1 + set SAMPLING POINTS 3 = 1 + set SAMPLING SHIFT 1 = 0 + set SAMPLING SHIFT 2 = 0 + set SAMPLING SHIFT 3 = 0 + end + set USE GROUP SYMMETRY = false + set USE TIME REVERSAL SYMMETRY = false +end + +subsection Parallelization + set NPKPT = 2 +end + +subsection Finite element mesh parameters + set POLYNOMIAL ORDER = 3 + subsection Auto mesh generation parameters + set MESH SIZE AROUND ATOM = 0.51 + set ATOM BALL RADIUS=8.0 + end +end + +subsection DFT functional parameters + set EXCHANGE CORRELATION TYPE = GGA-PBE+U + set PSP CUTOFF IMAGE CHARGES = 40.0 + set PSEUDOPOTENTIAL CALCULATION = true + set PSEUDOPOTENTIAL FILE NAMES LIST = @SOURCE_DIR@/PtPseudo.inp + set PSEUDO TESTS FLAG = true + subsection Hubbard Parameters + set HUBBARD PARAMETERS FILE = @SOURCE_DIR@/PtHubbard.inp + set MIXING OCCUPATION = 1.0 + end +end + +subsection SCF parameters + set MIXING PARAMETER =0.1 + set COMPUTE ENERGY EACH ITER = true + set MIXING METHOD= ANDERSON + set STARTING WFC = ATOMIC + set TEMPERATURE = 500 + set TOLERANCE = 1e-3 + subsection Eigen-solver parameters + set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 30 + set ENABLE HAMILTONIAN TIMES VECTOR OPTIM = false + set CHEBYSHEV FILTER TOLERANCE = 1e-3 + set OVERLAP COMPUTE COMMUN CHEBY = false + end +end From 6cf44eb4ff715fce891e2efd5adbe17971a07a8d Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Thu, 26 Sep 2024 19:10:25 -0700 Subject: [PATCH 06/10] added assert for LRD with hubbard --- src/dft/dft.cc | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/dft/dft.cc b/src/dft/dft.cc index d20564361..836fb24ad 100644 --- a/src/dft/dft.cc +++ b/src/dft/dft.cc @@ -1974,6 +1974,9 @@ namespace dftfe dealii::ExcMessage( "open mp is not compatible with hubbard ")); + AssertThrow(d_dftParamsPtr->mixingMethod != "LOW_RANK_DIELECM_PRECOND", + dealii::ExcMessage( + "open mp is not compatible with hubbard ")); AssertThrow( d_dftParamsPtr->overlapComputeCommunCheby == false, From 55cac5a40fc7730b767d4c331518b8ee05252346 Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Mon, 30 Sep 2024 22:57:14 -0400 Subject: [PATCH 07/10] removed onlyHPrimePartForFirstOrderDensityMatResponse from HX for hubbard --- src/dft/dft.cc | 2 +- .../KohnShamHamiltonianOperator.cc | 24 ++++++++++++------- .../complex/PtSingleAtomHubb.prm.in | 2 +- .../real/ptSingleAtomHubb.prm.in | 2 +- 4 files changed, 19 insertions(+), 11 deletions(-) diff --git a/src/dft/dft.cc b/src/dft/dft.cc index 836fb24ad..50776f603 100644 --- a/src/dft/dft.cc +++ b/src/dft/dft.cc @@ -1976,7 +1976,7 @@ namespace dftfe AssertThrow(d_dftParamsPtr->mixingMethod != "LOW_RANK_DIELECM_PRECOND", dealii::ExcMessage( - "open mp is not compatible with hubbard ")); + "LRDM preconditioner is not compatible with hubbard ")); AssertThrow( d_dftParamsPtr->overlapComputeCommunCheby == false, diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index f7d6912f1..2580ff228 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -684,10 +684,16 @@ namespace dftfe false, false); - d_basisOperationsPtr->createMultiVector(numWaveFunctions, - d_srcNonLocalTemp); - d_basisOperationsPtr->createMultiVector(numWaveFunctions, - d_dstNonLocalTemp); + // TODO extend to MGGA if required + if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) + || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) ) + { + d_basisOperationsPtr->createMultiVector(numWaveFunctions, + d_srcNonLocalTemp); + d_basisOperationsPtr->createMultiVector(numWaveFunctions, + d_dstNonLocalTemp); + } + dftfe::utils::MemoryStorage @@ -1031,7 +1037,9 @@ namespace dftfe cellRange.first * numDoFsPerCell); } - if (!onlyHPrimePartForFirstOrderDensityMatResponse) + if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) + || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) + || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::MGGA)) { unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); d_BLASWrapperPtr->stridedBlockScaleCopy( @@ -1243,9 +1251,9 @@ namespace dftfe .data() + cellRange.first * numDoFsPerCell); } - - - if (!onlyHPrimePartForFirstOrderDensityMatResponse) + if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) + || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) + || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::MGGA)) { unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); diff --git a/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in index ff7e2a11d..959ee7eb1 100644 --- a/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in +++ b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.prm.in @@ -52,7 +52,7 @@ end subsection SCF parameters set MIXING PARAMETER =0.1 - set COMPUTE ENERGY EACH ITER = true + set COMPUTE ENERGY EACH ITER = false set MIXING METHOD= ANDERSON set STARTING WFC = ATOMIC set TEMPERATURE = 500 diff --git a/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in b/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in index 7350b1d9a..e903c9df7 100644 --- a/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in +++ b/tests/dft/pseudopotential/real/ptSingleAtomHubb.prm.in @@ -35,7 +35,7 @@ end subsection SCF parameters set MIXING PARAMETER =0.2 - set COMPUTE ENERGY EACH ITER = true + set COMPUTE ENERGY EACH ITER = false set MIXING METHOD= ANDERSON set STARTING WFC = RANDOM set TEMPERATURE = 2000 From 1b0e445cadaa9dde0ceb1b8bb92cb237e03ed817 Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Mon, 30 Sep 2024 23:06:59 -0400 Subject: [PATCH 08/10] changed the order of distribute_slave_to_master --- src/dftOperator/KohnShamHamiltonianOperator.cc | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index 2580ff228..1d0cafcf0 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -1037,6 +1037,9 @@ namespace dftfe cellRange.first * numDoFsPerCell); } + inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr + ->distribute_slave_to_master(dst); + if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::MGGA)) @@ -1077,9 +1080,6 @@ namespace dftfe d_mapNodeIdToProcId.data()); } - inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr - ->distribute_slave_to_master(dst); - src.zeroOutGhosts(); inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr->set_zero(src); dst.accumulateAddLocallyOwned(); @@ -1251,6 +1251,10 @@ namespace dftfe .data() + cellRange.first * numDoFsPerCell); } + + inverseMassVectorScaledConstraintsNoneDataInfoPtr + ->distribute_slave_to_master(dst); + if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::MGGA)) @@ -1287,9 +1291,6 @@ namespace dftfe dst.data(), d_mapNodeIdToProcId.data()); } - - inverseMassVectorScaledConstraintsNoneDataInfoPtr - ->distribute_slave_to_master(dst); } if (!skip1 && !skip2 && !skip3) { From 868d99d1811fbda09f41a79feff999e15a9dd84b Mon Sep 17 00:00:00 2001 From: vishal-subbu Date: Tue, 1 Oct 2024 09:21:13 -0400 Subject: [PATCH 09/10] updated hubbard ctests --- src/dft/dft.cc | 8 +++ .../complex/PtSingleAtomHubb.mpirun=32.output | 50 +------------------ .../real/ptSingleAtomHubb.mpirun=8.output | 28 ----------- 3 files changed, 9 insertions(+), 77 deletions(-) diff --git a/src/dft/dft.cc b/src/dft/dft.cc index 50776f603..fc48bffde 100644 --- a/src/dft/dft.cc +++ b/src/dft/dft.cc @@ -1978,6 +1978,14 @@ namespace dftfe dealii::ExcMessage( "LRDM preconditioner is not compatible with hubbard ")); + // band group parallelization data structures + const unsigned int numberBandGroups = + dealii::Utilities::MPI::n_mpi_processes(interBandGroupComm); + + AssertThrow(numberBandGroups == 1 , + dealii::ExcMessage( + "Band parallelisation is not compatible with hubbard ")); + AssertThrow( d_dftParamsPtr->overlapComputeCommunCheby == false, dealii::ExcMessage( diff --git a/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output index 56356aafe..fe801ae1f 100644 --- a/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output +++ b/tests/dft/pseudopotential/complex/PtSingleAtomHubb.mpirun=32.output @@ -34,56 +34,8 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... - -Energy computations (Hartree) -------------------- - Total energy: -129.75828455 - -Energy computations (Hartree) -------------------- - Total energy: -128.94878186 - -Energy computations (Hartree) -------------------- - Total energy: -128.97090345 - -Energy computations (Hartree) -------------------- - Total energy: -129.08888010 - -Energy computations (Hartree) -------------------- - Total energy: -129.09580311 - -Energy computations (Hartree) -------------------- - Total energy: -129.13153262 - -Energy computations (Hartree) -------------------- - Total energy: -129.11225054 - -Energy computations (Hartree) -------------------- - Total energy: -129.10226951 - -Energy computations (Hartree) -------------------- - Total energy: -129.11312613 - -Energy computations (Hartree) -------------------- - Total energy: -129.11686032 - -Energy computations (Hartree) -------------------- - Total energy: -129.11838731 - -Energy computations (Hartree) -------------------- - Total energy: -129.11877216 SCF iterations converged to the specified tolerance after: 12 iterations. Energy computations (Hartree) ------------------- - Total energy: -129.11874679 + Total energy: -129.11876140 diff --git a/tests/dft/pseudopotential/real/ptSingleAtomHubb.mpirun=8.output b/tests/dft/pseudopotential/real/ptSingleAtomHubb.mpirun=8.output index b7b516d33..ca5a7b18c 100644 --- a/tests/dft/pseudopotential/real/ptSingleAtomHubb.mpirun=8.output +++ b/tests/dft/pseudopotential/real/ptSingleAtomHubb.mpirun=8.output @@ -31,34 +31,6 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... - -Energy computations (Hartree) -------------------- - Total energy: -129.47357616 - -Energy computations (Hartree) -------------------- - Total energy: -128.96294910 - -Energy computations (Hartree) -------------------- - Total energy: -128.99744791 - -Energy computations (Hartree) -------------------- - Total energy: -129.03124188 - -Energy computations (Hartree) -------------------- - Total energy: -129.03802920 - -Energy computations (Hartree) -------------------- - Total energy: -129.04939876 - -Energy computations (Hartree) -------------------- - Total energy: -129.04732482 SCF iterations converged to the specified tolerance after: 7 iterations. Energy computations (Hartree) From 2a2b5676eded119a4301e92b48323d3a3ede6894 Mon Sep 17 00:00:00 2001 From: Vishal Subramanian Date: Tue, 1 Oct 2024 08:02:22 -0700 Subject: [PATCH 10/10] indendation --- include/ExcSSDFunctionalBaseClass.h | 2 +- src/dft/dft.cc | 14 ++++---- .../KohnShamHamiltonianOperator.cc | 33 ++++++++++++------- src/excManager/ExcDFTPlusU.cpp | 3 +- src/excManager/excDensityGGAClass.cpp | 7 ++-- src/excManager/excDensityLDAClass.cpp | 7 ++-- src/excManager/excDensityLLMGGAClass.cpp | 7 ++-- 7 files changed, 41 insertions(+), 32 deletions(-) diff --git a/include/ExcSSDFunctionalBaseClass.h b/include/ExcSSDFunctionalBaseClass.h index dd4afa7ae..a59fda75b 100644 --- a/include/ExcSSDFunctionalBaseClass.h +++ b/include/ExcSSDFunctionalBaseClass.h @@ -170,7 +170,7 @@ namespace dftfe const = 0; virtual void - reinitKPointDependentVariables(unsigned int kPointIndex) = 0; + reinitKPointDependentVariables(unsigned int kPointIndex) = 0; protected: const std::vector diff --git a/src/dft/dft.cc b/src/dft/dft.cc index fc48bffde..ffc659c0f 100644 --- a/src/dft/dft.cc +++ b/src/dft/dft.cc @@ -1974,17 +1974,17 @@ namespace dftfe dealii::ExcMessage( "open mp is not compatible with hubbard ")); - AssertThrow(d_dftParamsPtr->mixingMethod != "LOW_RANK_DIELECM_PRECOND", + AssertThrow(d_dftParamsPtr->mixingMethod != "LOW_RANK_DIELECM_PRECOND", dealii::ExcMessage( "LRDM preconditioner is not compatible with hubbard ")); - // band group parallelization data structures - const unsigned int numberBandGroups = - dealii::Utilities::MPI::n_mpi_processes(interBandGroupComm); + // band group parallelization data structures + const unsigned int numberBandGroups = + dealii::Utilities::MPI::n_mpi_processes(interBandGroupComm); - AssertThrow(numberBandGroups == 1 , - dealii::ExcMessage( - "Band parallelisation is not compatible with hubbard ")); + AssertThrow(numberBandGroups == 1, + dealii::ExcMessage( + "Band parallelisation is not compatible with hubbard ")); AssertThrow( d_dftParamsPtr->overlapComputeCommunCheby == false, diff --git a/src/dftOperator/KohnShamHamiltonianOperator.cc b/src/dftOperator/KohnShamHamiltonianOperator.cc index 1d0cafcf0..e64083500 100644 --- a/src/dftOperator/KohnShamHamiltonianOperator.cc +++ b/src/dftOperator/KohnShamHamiltonianOperator.cc @@ -602,7 +602,8 @@ namespace dftfe if constexpr (dftfe::utils::MemorySpace::DEVICE == memorySpace) { - d_excManagerPtr->getExcSSDFunctionalObj()->reinitKPointDependentVariables(d_kPointIndex); + d_excManagerPtr->getExcSSDFunctionalObj() + ->reinitKPointDependentVariables(d_kPointIndex); } if constexpr (dftfe::utils::MemorySpace::DEVICE == memorySpace) @@ -685,8 +686,10 @@ namespace dftfe false); // TODO extend to MGGA if required - if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) - || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) ) + if ((d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::DFTPlusU) || + (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::HYBRID)) { d_basisOperationsPtr->createMultiVector(numWaveFunctions, d_srcNonLocalTemp); @@ -940,7 +943,8 @@ namespace dftfe d_ONCVnonLocalOperator->initialiseOperatorActionOnX(d_kPointIndex); } - d_excManagerPtr->getExcSSDFunctionalObj()->reinitKPointDependentVariables(d_kPointIndex); + d_excManagerPtr->getExcSSDFunctionalObj() + ->reinitKPointDependentVariables(d_kPointIndex); } const bool hasNonlocalComponents = d_dftParamsPtr->isPseudopotential && @@ -1040,9 +1044,12 @@ namespace dftfe inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr ->distribute_slave_to_master(dst); - if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) - || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) - || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::MGGA)) + if ((d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::DFTPlusU) || + (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::HYBRID) || + (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::MGGA)) { unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); d_BLASWrapperPtr->stridedBlockScaleCopy( @@ -1132,7 +1139,8 @@ namespace dftfe d_ONCVnonLocalOperator->initialiseOperatorActionOnX( d_kPointIndex); } - d_excManagerPtr->getExcSSDFunctionalObj()->reinitKPointDependentVariables(d_kPointIndex); + d_excManagerPtr->getExcSSDFunctionalObj() + ->reinitKPointDependentVariables(d_kPointIndex); } #pragma omp parallel for num_threads(d_nOMPThreads) for (unsigned int iCell = 0; iCell < numCells; @@ -1255,9 +1263,12 @@ namespace dftfe inverseMassVectorScaledConstraintsNoneDataInfoPtr ->distribute_slave_to_master(dst); - if ( (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::DFTPlusU) - || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::HYBRID) - || (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == ExcFamilyType::MGGA)) + if ((d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::DFTPlusU) || + (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::HYBRID) || + (d_excManagerPtr->getExcSSDFunctionalObj()->getExcFamilyType() == + ExcFamilyType::MGGA)) { unsigned int relaventDofs = d_basisOperationsPtr->nRelaventDofs(); diff --git a/src/excManager/ExcDFTPlusU.cpp b/src/excManager/ExcDFTPlusU.cpp index 866a955a2..a565e7b6d 100644 --- a/src/excManager/ExcDFTPlusU.cpp +++ b/src/excManager/ExcDFTPlusU.cpp @@ -195,7 +195,8 @@ namespace dftfe template void - ExcDFTPlusU::reinitKPointDependentVariables(unsigned int kPointIndex) + ExcDFTPlusU::reinitKPointDependentVariables( + unsigned int kPointIndex) { d_hubbardClassPtr->initialiseOperatorActionOnX(kPointIndex); } diff --git a/src/excManager/excDensityGGAClass.cpp b/src/excManager/excDensityGGAClass.cpp index ffd108182..80fd91e55 100644 --- a/src/excManager/excDensityGGAClass.cpp +++ b/src/excManager/excDensityGGAClass.cpp @@ -321,10 +321,9 @@ namespace dftfe template void - excDensityGGAClass::reinitKPointDependentVariables(unsigned int kPointIndex) - { - - } + excDensityGGAClass::reinitKPointDependentVariables( + unsigned int kPointIndex) + {} template class excDensityGGAClass; #ifdef DFTFE_WITH_DEVICE diff --git a/src/excManager/excDensityLDAClass.cpp b/src/excManager/excDensityLDAClass.cpp index 2cb9544f9..e7cb727ea 100644 --- a/src/excManager/excDensityLDAClass.cpp +++ b/src/excManager/excDensityLDAClass.cpp @@ -268,10 +268,9 @@ namespace dftfe template void - excDensityLDAClass::reinitKPointDependentVariables(unsigned int kPointIndex) - { - - } + excDensityLDAClass::reinitKPointDependentVariables( + unsigned int kPointIndex) + {} template class excDensityLDAClass; #ifdef DFTFE_WITH_DEVICE diff --git a/src/excManager/excDensityLLMGGAClass.cpp b/src/excManager/excDensityLLMGGAClass.cpp index 352e6fc03..c34b49fdf 100644 --- a/src/excManager/excDensityLLMGGAClass.cpp +++ b/src/excManager/excDensityLLMGGAClass.cpp @@ -640,10 +640,9 @@ namespace dftfe template void - excDensityLLMGGAClass::reinitKPointDependentVariables(unsigned int kPointIndex) - { - - } + excDensityLLMGGAClass::reinitKPointDependentVariables( + unsigned int kPointIndex) + {} template class excDensityLLMGGAClass; #ifdef DFTFE_WITH_DEVICE