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Expand distance table unit tests to cover more BC. #4374

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Dec 20, 2022
Merged

Expand distance table unit tests to cover more BC. #4374

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18 changes: 15 additions & 3 deletions src/Particle/tests/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,21 +11,33 @@

set(SRC_DIR particle)
set(UTEST_EXE test_${SRC_DIR})
set(UTEST_NAME deterministic-unit_test_${SRC_DIR})
set(UTEST_NAME deterministic-unit_${UTEST_EXE})

add_executable(
${UTEST_EXE}
test_particle.cpp
test_distance_table.cpp
test_walker.cpp
test_particle_pool.cpp
test_sample_stack.cpp
test_DTModes.cpp
test_SoaDistanceTableAA.cpp
test_MCCoords.cpp)
target_link_libraries(${UTEST_EXE} catch_main qmcparticle)
if(USE_OBJECT_TARGET)
target_link_libraries(${UTEST_EXE} qmcutil qmcparticle_omptarget)
endif()

add_unit_test(${UTEST_NAME} 1 1 $<TARGET_FILE:${UTEST_EXE}>)

set(UTEST_EXE test_distance_table)
set(UTEST_NAME deterministic-unit_${UTEST_EXE})

add_executable(
${UTEST_EXE}
test_distance_table.cpp
test_SoaDistanceTableAA.cpp)
target_link_libraries(${UTEST_EXE} catch_main qmcparticle)
if(USE_OBJECT_TARGET)
target_link_libraries(${UTEST_EXE} qmcutil qmcparticle_omptarget)
endif()

add_unit_test(${UTEST_NAME} 1 1 $<TARGET_FILE:${UTEST_EXE}>)
81 changes: 81 additions & 0 deletions src/Particle/tests/test_distance_table.cpp
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Expand Up @@ -313,6 +313,39 @@ TEST_CASE("distance_open_species_deviation", "[distance_table][xml]")

} // TEST_CASE distance_open_species_deviation

SimulationCell parse_pbc_fcc_lattice()
{
const char* particles = R"(<tmp>
<simulationcell>
<parameter name="lattice" units="bohr">
6.00000000 6.00000000 0.00000000
0.00000000 6.00000000 6.00000000
6.00000000 0.00000000 6.00000000
</parameter>
<parameter name="bconds">
p p p
</parameter>
<parameter name="LR_dim_cutoff" > 15 </parameter>
</simulationcell>
</tmp>
)";

Libxml2Document doc;
bool okay = doc.parseFromString(particles);
REQUIRE(okay);

xmlNodePtr root = doc.getRoot();
xmlNodePtr part1 = xmlFirstElementChild(root);

// read lattice
ParticleSet::ParticleLayout lattice;
LatticeParser lp(lattice);
lp.put(part1);
lattice.print(app_log(), 0);

return SimulationCell(lattice);
}

SimulationCell parse_pbc_lattice()
{
const char* particles = R"(<tmp>
Expand Down Expand Up @@ -576,10 +609,58 @@ void test_distance_pbc_z_batched_APIs(DynamicCoordinateKind test_kind)
CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
} // test_distance_pbc_z_batched_APIs

void test_distance_fcc_pbc_z_batched_APIs(DynamicCoordinateKind test_kind)
{
// test that particle distances are properly calculated under periodic boundary condition
// There are many details in this example, but the main idea is simple: When a particle is moved by a full lattice vector, no distance should change.

const SimulationCell simulation_cell(parse_pbc_fcc_lattice());
ParticleSet ions(simulation_cell), electrons(simulation_cell, test_kind);
parse_electron_ion_pbc_z(ions, electrons);

// calculate particle distances
ions.update();
const int ee_tid = electrons.addTable(electrons, DTModes::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP);
// get target particle set's distance table data
const auto& ee_dtable = electrons.getDistTableAA(ee_tid);
CHECK(ee_dtable.getName() == "e_e");
electrons.update();

// shift electron 0 a bit to avoid box edges.
ParticleSet::SingleParticlePos shift(0.1, 0.2, -0.1);
electrons.makeMove(0, shift);
electrons.accept_rejectMove(0, true, false);
electrons.donePbyP();

ParticleSet electrons_clone(electrons);
RefVectorWithLeader<ParticleSet> p_list(electrons);
p_list.push_back(electrons);
p_list.push_back(electrons_clone);

ResourceCollection pset_res("test_pset_res");
electrons.createResource(pset_res);
ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);

std::vector<ParticleSet::SingleParticlePos> disp{{0.2, 0.1, 0.3}, {0.2, 0.1, 0.3}};

ParticleSet::mw_makeMove(p_list, 0, disp);
ParticleSet::mw_accept_rejectMove(p_list, 0, {true, true}, true);
ParticleSet::mw_makeMove(p_list, 1, disp);
ParticleSet::mw_accept_rejectMove(p_list, 1, {false, false}, true);

ParticleSet::mw_donePbyP(p_list);
CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
} // test_distance_pbc_z_batched_APIs

TEST_CASE("distance_pbc_z batched APIs", "[distance_table][xml]")
{
test_distance_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS);
test_distance_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS_OFFLOAD);
test_distance_fcc_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS);
test_distance_fcc_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS_OFFLOAD);
}

void test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(DynamicCoordinateKind test_kind)
Expand Down