diff --git a/src/MGmol.cc b/src/MGmol.cc index 44ee6bf2..ea656940 100644 --- a/src/MGmol.cc +++ b/src/MGmol.cc @@ -283,7 +283,7 @@ int MGmol::initial() ct.numst, ct.bcWF, proj_matrices_.get(), lrs_, currentMasks_.get(), corrMasks_.get(), local_cluster_.get(), true); - increaseMemorySlotsForOrbitals(); + increaseMemorySlotsForOrbitals(); Potentials& pot = hamiltonian_->potential(); pb::Lap* lapOper = hamiltonian_->lapOper(); diff --git a/src/manage_memory.cc b/src/manage_memory.cc index 94e0b278..f118fd6d 100644 --- a/src/manage_memory.cc +++ b/src/manage_memory.cc @@ -12,7 +12,7 @@ // Increase memory slots in BlockVector as needed based on runtime // options -template +template void increaseMemorySlotsForOrbitals() { Control& ct = *(Control::instance()); @@ -22,18 +22,18 @@ void increaseMemorySlotsForOrbitals() case OuterSolverType::ABPG: { // r_k-1, phi_k-1 - BlockVector::incMaxAllocInstances(2); + BlockVector::incMaxAllocInstances(2); break; } case OuterSolverType::PolakRibiere: { // r_k-1, z_k, z_k-1, p_k - BlockVector::incMaxAllocInstances(4); + BlockVector::incMaxAllocInstances(4); break; } case OuterSolverType::Davidson: { - BlockVector::incMaxAllocInstances(2); + BlockVector::incMaxAllocInstances(2); break; } default: @@ -44,17 +44,17 @@ void increaseMemorySlotsForOrbitals() { case WFExtrapolationType::Reversible: { - BlockVector::incMaxAllocInstances(2); + BlockVector::incMaxAllocInstances(2); break; } case WFExtrapolationType::Order2: { - BlockVector::incMaxAllocInstances(1); + BlockVector::incMaxAllocInstances(1); break; } case WFExtrapolationType::Order3: { - BlockVector::incMaxAllocInstances(2); + BlockVector::incMaxAllocInstances(2); break; } default: @@ -62,21 +62,21 @@ void increaseMemorySlotsForOrbitals() } for (short i = 1; i < ct.wf_m; i++) - BlockVector::incMaxAllocInstances(2); + BlockVector::incMaxAllocInstances(2); if (ct.use_kernel_functions) - BlockVector::incMaxAllocInstances(1); + BlockVector::incMaxAllocInstances(1); switch (ct.AtomsDynamic()) { case AtomsDynamicType::LBFGS: - BlockVector::incMaxAllocInstances(1); + BlockVector::incMaxAllocInstances(1); break; default: break; } } -template void increaseMemorySlotsForOrbitals(); +template void increaseMemorySlotsForOrbitals(); #ifdef HAVE_MAGMA -template void increaseMemorySlotsForOrbitals(); +template void increaseMemorySlotsForOrbitals(); #endif diff --git a/src/manage_memory.h b/src/manage_memory.h index 4e4c584c..864fed55 100644 --- a/src/manage_memory.h +++ b/src/manage_memory.h @@ -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 +template void increaseMemorySlotsForOrbitals();