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Merge pull request #4251 from correaa/update_multi_deprecate_size3 

remove auxiliary Sizes function
This commit is contained in:
Ye Luo 2022-09-21 20:10:42 -05:00 committed by GitHub
parent 4a46c520e0 d6dbc4eb5b
commit 5f5b608847
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 15 additions and 25 deletions
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6
src/AFQMC/HamiltonianOperations/KP3IndexFactorization.hpp
View File

@ -1126,8 +1126,8 @@ public:
void vHS(MatA& Xw, MatB&& v, double a = 1., double c = 0.)
{
int nkpts = nopk.size();
int nwalk = Xw.size(1);
assert(v.size(0) == nwalk);
int nwalk = std::get<1>(Xw.sizes());
assert(v.size() == nwalk);
int nspin = (walker_type == COLLINEAR ? 2 : 1);
int nmo_tot = std::accumulate(nopk.begin(), nopk.end(), 0);
int nmo_max = *std::max_element(nopk.begin(), nopk.end());
@ -1139,7 +1139,7 @@ public:
SPComplexType halfa(0.5 * a, 0.0);
size_t local_memory_needs = nmo_max * nmo_max * nwalk;
if (TMats.num_elements() < local_memory_needs)
TMats.reextent({local_memory_needs, 1});
TMats.reextent({static_cast<ptrdiff_t>(local_memory_needs), 1});
using vType = typename std::decay<MatB>::type::element;
boost::multi::array_ref<vType, 3> v3D(to_address(v.origin()), {nwalk, nmo_tot, nmo_tot});

34
src/AFQMC/Wavefunctions/NOMSD.icc
View File

@ -434,16 +434,6 @@ void NOMSD<devPsiT>::MixedDensityMatrix_for_E_from_SM(const MatSM& SM,
TG.local_barrier();
}
template<class T, class... As>
auto Sizes(boost::multi::array<T, 2, As...> const& m)
->decltype(m.sizes()) {
return m.sizes(); }
template<class Matrix>
auto Sizes(Matrix const& m)
->decltype(std::array<long, 2>{static_cast<long>(std::get<0>(m.sizes())), static_cast<long>(std::get<1>(m.sizes()))}) {
return std::array<long, 2>{static_cast<long>(std::get<0>(m.sizes())), static_cast<long>(std::get<1>(m.sizes()))}; }
/*
* Computes the density matrix for a given reference.
* G and Ov are expected to be in shared memory.
@ -480,9 +470,9 @@ void NOMSD<devPsiT>::DensityMatrix_shared(const WlkSet& wset,
if (walker_type != COLLINEAR)
{
if (herm) {
assert(std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).second);
} else {
assert(std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).second);
}
auto Gdims = dm_dims(not compact, Alpha);
@ -507,14 +497,14 @@ void NOMSD<devPsiT>::DensityMatrix_shared(const WlkSet& wset,
else
{
if (herm) {
assert(std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).second);
} else {
assert(std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).second);
}
if (herm) {
assert(std::get<0>(Sizes(RefB)) == dm_dims(false, Beta).first && std::get<1>(Sizes(RefB)) == dm_dims(false, Beta).second);
assert(std::get<0>(RefB.sizes()) == dm_dims(false, Beta).first && std::get<1>(RefB.sizes()) == dm_dims(false, Beta).second);
} else {
assert(std::get<1>(Sizes(RefB)) == dm_dims(false, Beta).first && std::get<0>(Sizes(RefB)) == dm_dims(false, Beta).second);
assert(std::get<1>(RefB.sizes()) == dm_dims(false, Beta).first && std::get<0>(RefB.sizes()) == dm_dims(false, Beta).second);
}
StaticVector ovlp2(iextensions<1u>{2 * nw}, buffer_manager.get_generator().template get_allocator<ComplexType>());
fill_n(ovlp2.origin(), 2 * nw, ComplexType(0.0));
@ -618,9 +608,9 @@ void NOMSD<devPsiT>::DensityMatrix_batched(const WlkSet& wset,
if (walker_type != COLLINEAR)
{
if (herm) {
assert(std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).second);
} else {
assert(std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).second);
}
Static3Tensor G3D_({nbatch__, GAdims.first, GAdims.second},
buffer_manager.get_generator().template get_allocator<ComplexType>());
@ -658,14 +648,14 @@ void NOMSD<devPsiT>::DensityMatrix_batched(const WlkSet& wset,
else
{
if (herm) {
assert(std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).second);
} else {
assert(std::get<1>(Sizes(RefA)) == dm_dims(false, Alpha).first && std::get<0>(Sizes(RefA)) == dm_dims(false, Alpha).second);
assert(std::get<1>(RefA.sizes()) == dm_dims(false, Alpha).first && std::get<0>(RefA.sizes()) == dm_dims(false, Alpha).second);
}
if (herm) {
assert(std::get<0>(Sizes(RefB)) == dm_dims(false, Beta).first && std::get<1>(Sizes(RefB)) == dm_dims(false, Beta).second);
assert(std::get<0>(RefB.sizes()) == dm_dims(false, Beta).first && std::get<1>(RefB.sizes()) == dm_dims(false, Beta).second);
} else {
assert(std::get<1>(Sizes(RefB)) == dm_dims(false, Beta).first && std::get<0>(Sizes(RefB)) == dm_dims(false, Beta).second);
assert(std::get<1>(RefB.sizes()) == dm_dims(false, Beta).first && std::get<0>(RefB.sizes()) == dm_dims(false, Beta).second);
}
auto GBdims = dm_dims(not compact, Beta);