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Feature/split index proposal #861

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Feature/split index proposal #861

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7024c70
wip: new split-index impl.
toxa81 Jun 20, 2023
97dbc76
wip: new split-index impl.
toxa81 Jun 22, 2023
2d5e0bf
rewrite and simplify splindes classes; add iterators
toxa81 Jun 25, 2023
9e221c6
fix
toxa81 Jun 25, 2023
d7e1148
fixes
toxa81 Jun 26, 2023
e61c993
fixes
toxa81 Jun 26, 2023
479aba7
fixes
toxa81 Jun 27, 2023
fc1687a
fixes for clang
toxa81 Jun 27, 2023
e37fa23
use simple allreduce()
toxa81 Jun 27, 2023
1be54bd
cleanup
toxa81 Jun 28, 2023
650aef6
finish rebase
toxa81 Jul 12, 2023
4db8094
splindex: add override keyword
simonpintarelli Jul 12, 2023
3ca4438
range based for splindex: use std::pair for operator*
simonpintarelli Jul 12, 2023
88a892e
disable warning for using c++17 structured binding
simonpintarelli Jul 12, 2023
f45e4de
try c++20
simonpintarelli Jul 13, 2023
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2 changes: 1 addition & 1 deletion CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@ if(CREATE_FORTRAN_BINDINGS)
enable_language(Fortran)
endif()

set(CMAKE_CXX_STANDARD 14)
set(CMAKE_CXX_STANDARD 20)
set(CMAKE_CUDA_STANDARD 14)

if(NOT DEFINED CMAKE_CUDA_ARCHITECTURES)
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4 changes: 2 additions & 2 deletions apps/tests/test_allgather.cpp
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Expand Up @@ -7,10 +7,10 @@ void test_allgather()
int N = 11;
std::vector<double> vec(N, 0.0);

sddk::splindex<sddk::splindex_t::block> spl(N, mpi::Communicator::world().size(), mpi::Communicator::world().rank());
sddk::splindex_block<> spl(N, n_blocks(mpi::Communicator::world().size()), block_id(mpi::Communicator::world().rank()));

for (int i = 0; i < spl.local_size(); i++) {
vec[spl[i]] = mpi::Communicator::world().rank() + 1.0;
vec[spl.global_index(i)] = mpi::Communicator::world().rank() + 1.0;
}

{
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5 changes: 2 additions & 3 deletions apps/tests/test_wf_ortho.cpp
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Expand Up @@ -39,10 +39,9 @@ void test_wf_ortho(BLACS_grid const& blacs_grid__, double cutoff__, int num_band
for (int igloc = 0; igloc < gvec->count(); igloc++) {
phi.pw_coeffs(igloc, s, wf::band_index(i)) = utils::random<std::complex<T>>();
}
for (int ialoc = 0; ialoc < phi.spl_num_atoms().local_size(); ialoc++) {
int ia = phi.spl_num_atoms()[ialoc];
for (auto [ia, lia] : phi.spl_num_atoms()) {
for (int xi = 0; xi < num_mt_coeffs[ia]; xi++) {
phi.mt_coeffs(xi, wf::atom_index(ialoc), s, wf::band_index(i)) = utils::random<std::complex<T>>();
phi.mt_coeffs(xi, lia, s, wf::band_index(i)) = utils::random<std::complex<T>>();
}
}
}
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12 changes: 5 additions & 7 deletions apps/tests/test_wf_trans.cpp
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Expand Up @@ -37,10 +37,9 @@ void test_wf_trans(la::BLACS_grid const& blacs_grid__, double cutoff__, int num_
for (int igloc = 0; igloc < gvec->count(); igloc++) {
phi.pw_coeffs(igloc, s, wf::band_index(i)) = utils::random<std::complex<T>>();
}
for (int ialoc = 0; ialoc < phi.spl_num_atoms().local_size(); ialoc++) {
int ia = phi.spl_num_atoms()[ialoc];
for (auto [ia, lia] : phi.spl_num_atoms()) {
for (int xi = 0; xi < num_mt_coeffs[ia]; xi++) {
phi.mt_coeffs(xi, wf::atom_index(ialoc), s, wf::band_index(i)) = utils::random<std::complex<T>>();
phi.mt_coeffs(xi, lia, s, wf::band_index(i)) = utils::random<std::complex<T>>();
}
}
}
Expand Down Expand Up @@ -86,12 +85,11 @@ void test_wf_trans(la::BLACS_grid const& blacs_grid__, double cutoff__, int num_
phi.pw_coeffs(igloc, s, wf::band_index(i)) -
psi.pw_coeffs(igloc, s, wf::band_index(num_bands__ - i - 1)));
}
for (int ialoc = 0; ialoc < phi.spl_num_atoms().local_size(); ialoc++) {
int ia = phi.spl_num_atoms()[ialoc];
for (auto [ia, li] : phi.spl_num_atoms()) {
for (int xi = 0; xi < num_mt_coeffs[ia]; xi++) {
diff += std::abs(
phi.mt_coeffs(xi, wf::atom_index(ialoc), s, wf::band_index(i)) -
psi.mt_coeffs(xi, wf::atom_index(ialoc), s, wf::band_index(num_bands__ - i - 1)));
phi.mt_coeffs(xi, li, s, wf::band_index(i)) -
psi.mt_coeffs(xi, li, s, wf::band_index(num_bands__ - i - 1)));
}
}
}
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44 changes: 25 additions & 19 deletions apps/unit_tests/test_splindex.cpp
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Expand Up @@ -8,10 +8,10 @@ int test1()
{
for (int num_ranks = 1; num_ranks < 20; num_ranks++) {
for (int N = 1; N < 1130; N++) {
splindex<splindex_t::block> spl(N, num_ranks, 0);
splindex_block<> spl(N, n_blocks(num_ranks), block_id(0));
int sz = 0;
for (int i = 0; i < num_ranks; i++) {
sz += (int)spl.local_size(i);
sz += spl.local_size(block_id(i));
}
if (sz != N) {
std::stringstream s;
Expand All @@ -20,21 +20,21 @@ int test1()
s << "computed global index size: " << sz << std::endl;
s << "number of ranks: " << num_ranks << std::endl;
for (int i = 0; i < num_ranks; i++) {
s << "i, local_size(i): " << i << ", " << spl.local_size(i) << std::endl;
s << "i, local_size(i): " << i << ", " << spl.local_size(block_id(i)) << std::endl;
}
throw std::runtime_error(s.str());
}
for (int i = 0; i < N; i++) {
int rank = spl.local_rank(i);
int offset = (int)spl.local_index(i);
if (i != (int)spl.global_index(offset, rank)) {
int rank = spl.location(block_id(i)).ib;
int offset = spl.location(block_id(i)).index_local;
if (i != (int)spl.global_index(offset, block_id(rank))) {
std::stringstream s;
s << "test1: wrong index." << std::endl;
s << "global index size: " << N << std::endl;
s << "number of ranks: " << num_ranks << std::endl;
s << "global index: " << i << std::endl;
s << "rank, offset: " << rank << ", " << offset << std::endl;
s << "computed global index: " << spl.global_index(offset, rank) << std::endl;
s << "computed global index: " << spl.global_index(offset, block_id(rank)) << std::endl;
throw std::runtime_error(s.str());
}
}
Expand All @@ -48,22 +48,28 @@ int test2()
for (int bs = 1; bs < 17; bs++) {
for (int num_ranks = 1; num_ranks < 13; num_ranks++) {
for (int N = 1; N < 1113; N++) {
splindex<splindex_t::block_cyclic> spl(N, num_ranks, 0, bs);
sddk::splindex_block_cyclic<> spl(N, n_blocks(num_ranks), block_id(0), bs);
int sz = 0;
for (int i = 0; i < num_ranks; i++) {
sz += (int)spl.local_size(i);
sz += (int)spl.local_size(block_id(i));
}
if (sz != N) {
std::stringstream s;

s << "test2: wrong sum of local sizes" << std::endl;
s << "test2: wrong sum of local sizes" << std::endl
<< "N : " << N << std::endl
<< "num_ranks :" << num_ranks << std::endl
<< "block size : " << bs << std::endl;
for (int i = 0; i < num_ranks; i++) {
s << "rank, local_size : " << i << ", " << spl.local_size(block_id(i)) << std::endl;
}
throw std::runtime_error(s.str());
}

for (int i = 0; i < N; i++) {
int rank = spl.local_rank(i);
int offset = (int)spl.local_index(i);
if (i != (int)spl.global_index(offset, rank)) {
int rank = spl.location(block_id(i)).ib;
int offset = spl.location(block_id(i)).index_local;
if (i != (int)spl.global_index(offset, block_id(rank))) {
std::stringstream s;
s << "test2: wrong index" << std::endl;
s << "bs = " << bs << std::endl
Expand All @@ -72,7 +78,7 @@ int test2()
<< "idx = " << i << std::endl
<< "rank = " << rank << std::endl
<< "offset = " << offset << std::endl
<< "computed index = " << spl.global_index(offset, rank) << std::endl;
<< "computed index = " << spl.global_index(offset, block_id(rank)) << std::endl;
throw std::runtime_error(s.str());
}
}
Expand All @@ -86,14 +92,14 @@ int test3()
{
for (int num_ranks = 1; num_ranks < 20; num_ranks++) {
for (int N = 1; N < 1130; N++) {
splindex<splindex_t::block> spl_tmp(N, num_ranks, 0);
splindex_block<> spl_tmp(N, n_blocks(num_ranks), block_id(0));

splindex<splindex_t::chunk> spl(N, num_ranks, 0, spl_tmp.counts());
splindex_chunk<> spl(N, n_blocks(num_ranks), block_id(0), spl_tmp.counts());

for (int i = 0; i < N; i++) {
int rank = spl.local_rank(i);
int offset = spl.local_index(i);
if (i != spl.global_index(offset, rank)) {
int rank = spl.location(block_id(i)).ib;
int offset = spl.location(block_id(i)).index_local;
if (i != spl.global_index(offset, block_id(rank))) {
std::stringstream s;
s << "test3: wrong index" << std::endl;
throw std::runtime_error(s.str());
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2 changes: 1 addition & 1 deletion python_module/py_sirius.cpp
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Expand Up @@ -409,7 +409,7 @@ PYBIND11_MODULE(py_sirius, m)
[](K_point_set& ks, int i) -> K_point<double>& {
if (i >= ks.spl_num_kpoints().local_size())
throw pybind11::index_error("out of bounds");
return *ks.get<double>(ks.spl_num_kpoints(i));
return *ks.get<double>(ks.spl_num_kpoints().global_index(typename kp_index_t::local(i)));
},
py::return_value_policy::reference_internal)
.def("__len__", [](K_point_set const& ks) { return ks.spl_num_kpoints().local_size(); })
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