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Template manage_memory on datatype #389

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Merged
jeanlucf22 merged 1 commit into from
Nov 30, 2025
Merged

Template manage_memory on datatype #389

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2 changes: 1 addition & 1 deletion src/MGmol.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -283,7 +283,7 @@ int MGmol<OrbitalsType>::initial()
ct.numst, ct.bcWF, proj_matrices_.get(), lrs_, currentMasks_.get(),
corrMasks_.get(), local_cluster_.get(), true);

increaseMemorySlotsForOrbitals<MemorySpaceType>();
increaseMemorySlotsForOrbitals<ORBDTYPE, MemorySpaceType>();

Potentials& pot = hamiltonian_->potential();
pb::Lap<ORBDTYPE>* lapOper = hamiltonian_->lapOper();
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24 changes: 12 additions & 12 deletions src/manage_memory.cc
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Expand Up @@ -12,7 +12,7 @@

// Increase memory slots in BlockVector as needed based on runtime
// options
template <typename MemorySpaceType>
template <typename DataType, typename MemorySpaceType>
void increaseMemorySlotsForOrbitals()
{
Control& ct = *(Control::instance());
Expand All @@ -22,18 +22,18 @@ void increaseMemorySlotsForOrbitals()
case OuterSolverType::ABPG:
{
// r_k-1, phi_k-1
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(2);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(2);
break;
}
case OuterSolverType::PolakRibiere:
{
// r_k-1, z_k, z_k-1, p_k
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(4);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(4);
break;
}
case OuterSolverType::Davidson:
{
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(2);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(2);
break;
}
default:
Expand All @@ -44,39 +44,39 @@ void increaseMemorySlotsForOrbitals()
{
case WFExtrapolationType::Reversible:
{
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(2);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(2);
break;
}
case WFExtrapolationType::Order2:
{
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(1);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(1);
break;
}
case WFExtrapolationType::Order3:
{
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(2);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(2);
break;
}
default:
break;
}

for (short i = 1; i < ct.wf_m; i++)
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(2);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(2);
if (ct.use_kernel_functions)
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(1);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(1);

switch (ct.AtomsDynamic())
{
case AtomsDynamicType::LBFGS:
BlockVector<ORBDTYPE, MemorySpaceType>::incMaxAllocInstances(1);
BlockVector<DataType, MemorySpaceType>::incMaxAllocInstances(1);
break;
default:
break;
}
}

template void increaseMemorySlotsForOrbitals<MemorySpace::Host>();
template void increaseMemorySlotsForOrbitals<ORBDTYPE, MemorySpace::Host>();
#ifdef HAVE_MAGMA
template void increaseMemorySlotsForOrbitals<MemorySpace::Device>();
template void increaseMemorySlotsForOrbitals<ORBDTYPE, MemorySpace::Device>();
#endif
2 changes: 1 addition & 1 deletion src/manage_memory.h
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Expand Up @@ -6,5 +6,5 @@
// All rights reserved.
// This file is part of MGmol. For details, see https://github.com/llnl/mgmol.
// Please also read this link https://github.com/llnl/mgmol/LICENSE
template <typename MemorySpaceType>
template <typename DataType, typename MemorySpaceType>
void increaseMemorySlotsForOrbitals();