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author
Avirup Sircar
committed
Fixed bug in EFEBDSOnTheFlyComputeDealii
1 parent 11e50a0 commit 90dfef6

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3 files changed

+186
-83
lines changed

3 files changed

+186
-83
lines changed

‎src/basis/EFEBDSOnTheFlyComputeDealii.t.cpp

Lines changed: 11 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -1799,15 +1799,18 @@ namespace dftefe
17991799
{
18001800
for (size_type quadId = 0; quadId < d_nQuadPointsIncell[cellId];
18011801
quadId++)
1802+
{
18021803
for (size_type iDim = 0; iDim < dim; iDim++)
1803-
basisGradientData.template copyFrom<memorySpace>(
1804-
iter->second->data(),
1805-
(d_dofsInCell[cellId] - d_classialDofsInCell),
1806-
(d_dofsInCell[cellId] - d_classialDofsInCell) * dim *
1807-
quadId +
1808-
iDim,
1809-
cumulativeOffset + d_dofsInCell[cellId] * dim * quadId +
1810-
d_dofsInCell[cellId] * iDim + d_classialDofsInCell);
1804+
{
1805+
basisGradientData.template copyFrom<memorySpace>(
1806+
iter->second->data(),
1807+
(d_dofsInCell[cellId] - d_classialDofsInCell),
1808+
(d_dofsInCell[cellId] - d_classialDofsInCell) * dim *
1809+
quadId + iDim * (d_dofsInCell[cellId] - d_classialDofsInCell),
1810+
cumulativeOffset + d_dofsInCell[cellId] * dim * quadId +
1811+
d_dofsInCell[cellId] * iDim + d_classialDofsInCell);
1812+
}
1813+
}
18111814
}
18121815
cumulativeOffset +=
18131816
d_dofsInCell[cellId] * d_nQuadPointsIncell[cellId] * dim;

‎src/basis/OrthoEFEOverlapOperatorContext.t.cpp

Lines changed: 173 additions & 73 deletions
Original file line numberDiff line numberDiff line change
@@ -546,7 +546,7 @@ namespace dftefe
546546
std::vector<ValueTypeOperator> basisOverlapClassicalBlock(
547547
dofsPerCellCFE * dofsPerCellCFE);
548548
std::vector<ValueTypeOperator> JxWxNCellConj(
549-
dofsPerCellCFE * nQuadPointInCellClassicalBlock);
549+
dofsPerCellCFE * nQuadPointInCellClassicalBlock, 0);
550550

551551
size_type stride = 0;
552552
size_type m = 1, n = dofsPerCellCFE,
@@ -588,6 +588,98 @@ namespace dftefe
588588
n,
589589
linAlgOpContext);
590590

591+
std::vector<ValueTypeOperator> basisOverlapECBlockEnrich(
592+
dofsPerCell * numEnrichmentIdsInCell);
593+
594+
std::vector<ValueTypeOperator> basisOverlapECBlockClass(
595+
dofsPerCellCFE * numEnrichmentIdsInCell);
596+
597+
if (numEnrichmentIdsInCell > 0)
598+
{
599+
JxWxNCellConj.resize(
600+
dofsPerCell * nQuadPointInCellEnrichmentBlockEnrichment, 0);
601+
602+
m = 1, n = dofsPerCell, k = nQuadPointInCellEnrichmentBlockEnrichment;
603+
604+
linearAlgebra::blasLapack::scaleStridedVarBatched<ValueTypeOperator,
605+
ValueTypeOperator,
606+
memorySpace>(
607+
1,
608+
linearAlgebra::blasLapack::Layout::ColMajor,
609+
linearAlgebra::blasLapack::ScalarOp::Identity,
610+
linearAlgebra::blasLapack::ScalarOp::Conj,
611+
&stride,
612+
&stride,
613+
&stride,
614+
&m,
615+
&n,
616+
&k,
617+
cellJxWValuesEnrichmentBlockEnrichment.data(),
618+
cumulativeEnrichmentBlockEnrichmentDofQuadPoints,
619+
JxWxNCellConj.data(),
620+
linAlgOpContext);
621+
622+
linearAlgebra::blasLapack::
623+
gemm<ValueTypeOperand, ValueTypeOperand, memorySpace>(
624+
linearAlgebra::blasLapack::Layout::ColMajor,
625+
linearAlgebra::blasLapack::Op::NoTrans,
626+
linearAlgebra::blasLapack::Op::NoTrans,
627+
dofsPerCell,
628+
numEnrichmentIdsInCell,
629+
k,
630+
(ValueTypeOperand)1.0,
631+
JxWxNCellConj.data(),
632+
n,
633+
enrichmentValuesVec.data(),
634+
k,
635+
(ValueTypeOperand)0.0,
636+
basisOverlapECBlockEnrich.data(),
637+
dofsPerCell,
638+
linAlgOpContext);
639+
640+
JxWxNCellConj.resize(
641+
dofsPerCellCFE * nQuadPointInCellEnrichmentBlockClassical, 0);
642+
643+
m = 1, n = dofsPerCellCFE,
644+
k = nQuadPointInCellEnrichmentBlockClassical;
645+
646+
linearAlgebra::blasLapack::scaleStridedVarBatched<ValueTypeOperator,
647+
ValueTypeOperator,
648+
memorySpace>(
649+
1,
650+
linearAlgebra::blasLapack::Layout::ColMajor,
651+
linearAlgebra::blasLapack::ScalarOp::Identity,
652+
linearAlgebra::blasLapack::ScalarOp::Conj,
653+
&stride,
654+
&stride,
655+
&stride,
656+
&m,
657+
&n,
658+
&k,
659+
cellJxWValuesEnrichmentBlockClassical.data(),
660+
cumulativeEnrichmentBlockClassicalDofQuadPoints,
661+
JxWxNCellConj.data(),
662+
linAlgOpContext);
663+
664+
linearAlgebra::blasLapack::
665+
gemm<ValueTypeOperand, ValueTypeOperator, memorySpace>(
666+
linearAlgebra::blasLapack::Layout::ColMajor,
667+
linearAlgebra::blasLapack::Op::NoTrans,
668+
linearAlgebra::blasLapack::Op::Trans,
669+
n,
670+
numEnrichmentIdsInCell,
671+
k,
672+
(ValueTypeOperand)1.0,
673+
JxWxNCellConj.data(),
674+
n,
675+
classicalComponentInQuadValuesEC.data(),
676+
numEnrichmentIdsInCell,
677+
(ValueTypeOperator)0.0,
678+
basisOverlapECBlockClass.data(),
679+
n,
680+
linAlgOpContext);
681+
}
682+
591683
for (unsigned int iNode = 0; iNode < dofsPerCell; iNode++)
592684
{
593685
for (unsigned int jNode = 0; jNode < dofsPerCell; jNode++)
@@ -618,85 +710,93 @@ namespace dftefe
618710
else if (iNode >= dofsPerCellCFE &&
619711
jNode < dofsPerCellCFE && calculateWings)
620712
{
621-
ValueTypeOperator NpiNcj = (ValueTypeOperator)0,
622-
ciNciNcj = (ValueTypeOperator)0;
623-
// Ni_pristine*Ni_classical at quadpoints
624-
for (unsigned int qPoint = 0;
625-
qPoint < nQuadPointInCellEnrichmentBlockEnrichment;
626-
qPoint++)
627-
{
628-
NpiNcj +=
629-
*(enrichmentValuesVec.data() +
630-
(iNode - dofsPerCellCFE) *
631-
nQuadPointInCellEnrichmentBlockEnrichment +
632-
qPoint) *
633-
*(cumulativeEnrichmentBlockEnrichmentDofQuadPoints +
634-
dofsPerCell * qPoint + jNode
635-
/*nQuadPointInCellEnrichmentBlockEnrichment *
636-
jNode +
637-
qPoint*/) *
638-
cellJxWValuesEnrichmentBlockEnrichment[qPoint];
639-
}
713+
// ValueTypeOperator NpiNcj = (ValueTypeOperator)0,
714+
// ciNciNcj = (ValueTypeOperator)0;
715+
// // Ni_pristine*Ni_classical at quadpoints
716+
// for (unsigned int qPoint = 0;
717+
// qPoint < nQuadPointInCellEnrichmentBlockEnrichment;
718+
// qPoint++)
719+
// {
720+
// NpiNcj +=
721+
// *(enrichmentValuesVec.data() +
722+
// (iNode - dofsPerCellCFE) *
723+
// nQuadPointInCellEnrichmentBlockEnrichment +
724+
// qPoint) *
725+
// *(cumulativeEnrichmentBlockEnrichmentDofQuadPoints +
726+
// dofsPerCell * qPoint + jNode
727+
// /*nQuadPointInCellEnrichmentBlockEnrichment *
728+
// jNode +
729+
// qPoint*/) *
730+
// cellJxWValuesEnrichmentBlockEnrichment[qPoint];
731+
// }
640732

641-
// Ni_classical using Mc = d quadrature * interpolated
642-
// ci's in Ni_classicalQuadrature of Mc = d
643-
for (unsigned int qPoint = 0;
644-
qPoint < nQuadPointInCellEnrichmentBlockClassical;
645-
qPoint++)
646-
{
647-
ciNciNcj +=
648-
classicalComponentInQuadValuesEC
649-
[numEnrichmentIdsInCell * qPoint +
650-
(iNode - dofsPerCellCFE)] *
651-
*(cumulativeEnrichmentBlockClassicalDofQuadPoints +
652-
dofsPerCellCFE * qPoint + jNode
653-
/*nQuadPointInCellEnrichmentBlockClassical *
654-
jNode + qPoint*/) *
655-
cellJxWValuesEnrichmentBlockClassical[qPoint];
656-
}
657-
*basisOverlapTmpIter += NpiNcj - ciNciNcj;
733+
// // Ni_classical using Mc = d quadrature * interpolated
734+
// // ci's in Ni_classicalQuadrature of Mc = d
735+
// for (unsigned int qPoint = 0;
736+
// qPoint < nQuadPointInCellEnrichmentBlockClassical;
737+
// qPoint++)
738+
// {
739+
// ciNciNcj +=
740+
// classicalComponentInQuadValuesEC
741+
// [numEnrichmentIdsInCell * qPoint +
742+
// (iNode - dofsPerCellCFE)] *
743+
// *(cumulativeEnrichmentBlockClassicalDofQuadPoints +
744+
// dofsPerCellCFE * qPoint + jNode
745+
// /*nQuadPointInCellEnrichmentBlockClassical *
746+
// jNode + qPoint*/) *
747+
// cellJxWValuesEnrichmentBlockClassical[qPoint];
748+
// }
749+
// *basisOverlapTmpIter += NpiNcj - ciNciNcj;
750+
751+
*basisOverlapTmpIter =
752+
*(basisOverlapECBlockEnrich.data() + (iNode - dofsPerCellCFE) * dofsPerCell + jNode) -
753+
*(basisOverlapECBlockClass.data() + (iNode - dofsPerCellCFE) * dofsPerCellCFE + jNode);
658754
}
659755

660756
else if (iNode < dofsPerCellCFE &&
661757
jNode >= dofsPerCellCFE && calculateWings)
662758
{
663-
ValueTypeOperator NciNpj = (ValueTypeOperator)0,
664-
NcicjNcj = (ValueTypeOperator)0;
665-
// Ni_pristine*Ni_classical at quadpoints
666-
for (unsigned int qPoint = 0;
667-
qPoint < nQuadPointInCellEnrichmentBlockEnrichment;
668-
qPoint++)
669-
{
670-
NciNpj +=
671-
*(cumulativeEnrichmentBlockEnrichmentDofQuadPoints +
672-
dofsPerCell * qPoint + iNode
673-
/*nQuadPointInCellEnrichmentBlockEnrichment *
674-
iNode +
675-
qPoint*/) *
676-
*(enrichmentValuesVec.data() +
677-
(jNode - dofsPerCellCFE) *
678-
nQuadPointInCellEnrichmentBlockEnrichment +
679-
qPoint) *
680-
cellJxWValuesEnrichmentBlockEnrichment[qPoint];
681-
}
759+
// ValueTypeOperator NciNpj = (ValueTypeOperator)0,
760+
// NcicjNcj = (ValueTypeOperator)0;
761+
// // Ni_pristine*Ni_classical at quadpoints
762+
// for (unsigned int qPoint = 0;
763+
// qPoint < nQuadPointInCellEnrichmentBlockEnrichment;
764+
// qPoint++)
765+
// {
766+
// NciNpj +=
767+
// *(cumulativeEnrichmentBlockEnrichmentDofQuadPoints +
768+
// dofsPerCell * qPoint + iNode
769+
// /*nQuadPointInCellEnrichmentBlockEnrichment *
770+
// iNode +
771+
// qPoint*/) *
772+
// *(enrichmentValuesVec.data() +
773+
// (jNode - dofsPerCellCFE) *
774+
// nQuadPointInCellEnrichmentBlockEnrichment +
775+
// qPoint) *
776+
// cellJxWValuesEnrichmentBlockEnrichment[qPoint];
777+
// }
682778

683-
// Ni_classical using Mc = d quadrature * interpolated
684-
// ci's in Ni_classicalQuadrature of Mc = d
685-
for (unsigned int qPoint = 0;
686-
qPoint < nQuadPointInCellEnrichmentBlockClassical;
687-
qPoint++)
688-
{
689-
NcicjNcj +=
690-
*(cumulativeEnrichmentBlockClassicalDofQuadPoints +
691-
dofsPerCellCFE * qPoint + iNode
692-
/*nQuadPointInCellEnrichmentBlockClassical *
693-
iNode + qPoint*/) *
694-
classicalComponentInQuadValuesEC
695-
[numEnrichmentIdsInCell * qPoint +
696-
(jNode - dofsPerCellCFE)] *
697-
cellJxWValuesEnrichmentBlockClassical[qPoint];
698-
}
699-
*basisOverlapTmpIter += NciNpj - NcicjNcj;
779+
// // Ni_classical using Mc = d quadrature * interpolated
780+
// // ci's in Ni_classicalQuadrature of Mc = d
781+
// for (unsigned int qPoint = 0;
782+
// qPoint < nQuadPointInCellEnrichmentBlockClassical;
783+
// qPoint++)
784+
// {
785+
// NcicjNcj +=
786+
// *(cumulativeEnrichmentBlockClassicalDofQuadPoints +
787+
// dofsPerCellCFE * qPoint + iNode
788+
// /*nQuadPointInCellEnrichmentBlockClassical *
789+
// iNode + qPoint*/) *
790+
// classicalComponentInQuadValuesEC
791+
// [numEnrichmentIdsInCell * qPoint +
792+
// (jNode - dofsPerCellCFE)] *
793+
// cellJxWValuesEnrichmentBlockClassical[qPoint];
794+
// }
795+
// *basisOverlapTmpIter += NciNpj - NcicjNcj;
796+
797+
*basisOverlapTmpIter =
798+
*(basisOverlapECBlockEnrich.data() + (jNode - dofsPerCellCFE) * dofsPerCell + iNode) -
799+
*(basisOverlapECBlockClass.data() + (jNode - dofsPerCellCFE) * dofsPerCellCFE + iNode);
700800
}
701801

702802
else if (iNode >= dofsPerCellCFE && jNode >= dofsPerCellCFE)

‎src/ksdft/Defaults.cpp

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -92,8 +92,8 @@ namespace dftefe
9292
*/
9393
const size_type KSDFTDefaults::MAX_WAVEFN_BATCH_SIZE = 400;
9494
const size_type KSDFTDefaults::MAX_KINENG_WAVEFN_BATCH_SIZE = 50;
95-
const size_type KSDFTDefaults::CELL_BATCH_SIZE = 30;
96-
const size_type KSDFTDefaults::CELL_BATCH_SIZE_GRAD_EVAL = 10;
95+
const size_type KSDFTDefaults::CELL_BATCH_SIZE = 20;
96+
const size_type KSDFTDefaults::CELL_BATCH_SIZE_GRAD_EVAL = 1;
9797

9898
} // end of namespace ksdft
9999
} // end of namespace dftefe

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