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Fix 1RDM estimator data written to stat.h5 #4568

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merged 4 commits into from
Apr 27, 2023
Merged

Fix 1RDM estimator data written to stat.h5 #4568

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08cb7cd
fix 1rdm indexing
camelto2 Apr 25, 2023
4a06dfc
add test of hdf5 writing for different spin channels
camelto2 Apr 25, 2023
8267805
Merge remote-tracking branch 'upstream/develop' into 1rdm_index_fix
camelto2 Apr 25, 2023
af5bd95
Merge branch 'develop' into 1rdm_index_fix
prckent Apr 26, 2023
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8 changes: 7 additions & 1 deletion src/Estimators/OneBodyDensityMatrices.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -608,13 +608,19 @@ void OneBodyDensityMatrices::registerOperatorEstimator(hdf_archive& file)
}
int nentries = std::accumulate(my_indexes.begin(), my_indexes.end(), 1);

int spin_data_size = 0;
if constexpr (IsComplex_t<Value>::value)
spin_data_size = 2 * basis_size_ * basis_size_;
else
spin_data_size = basis_size_ * basis_size_;

hdf_path hdf_name{my_name_};
hdf_name /= "number_matrix";
for (int s = 0; s < species_.size(); ++s)
{
h5desc_.emplace_back(hdf_name / species_.speciesName[s]);
auto& oh = h5desc_.back();
oh.set_dimensions(my_indexes, 0);
oh.set_dimensions(my_indexes, s * spin_data_size);
}
}

Expand Down
139 changes: 139 additions & 0 deletions src/Estimators/tests/test_OneBodyDensityMatrices.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -191,6 +191,53 @@ class OneBodyDensityMatricesTests
checkData(returned_data.data(), data.data(), data.size());
}

void testRegisterAndWrite(OneBodyDensityMatrices& obdm)
{
//this test is just going to set some arbitrary data, not actually calculate anything.
//then we will write this data to the hdf5
//then we will open and read the hdf5 and make sure the up and down data are properly written

obdm.data_ = getUniqueSpinData();
hdf_archive hd;
std::string test_file{"1rdm_test.hdf"};
bool okay = hd.create(test_file);
REQUIRE(okay);

obdm.registerOperatorEstimator(hd);
obdm.write(hd);
hd.close();

hdf_archive hd_read;
okay = hd_read.open(test_file);
REQUIRE(okay);
Data up_data;
Data dn_data;

hdf_path up_path = {"OneBodyDensityMatrices/number_matrix/u/value"};
hdf_path dn_path = {"OneBodyDensityMatrices/number_matrix/d/value"};

size_t nb = obdm.basis_size_;
size_t down_offset = 0;
if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
{
std::array<size_t, 4> shape = {1, nb, nb, 2};
hd_read.readSlabReshaped(up_data, shape, up_path.string());
hd_read.readSlabReshaped(dn_data, shape, dn_path.string());
down_offset = nb * nb * 2; //for real and imag
}
else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
{
std::array<size_t, 3> shape = {1, nb, nb};
hd_read.readSlabReshaped(up_data, shape, up_path.string());
hd_read.readSlabReshaped(dn_data, shape, dn_path.string());
down_offset = nb * nb;
}
//The data in obdm is the reference data, we need to check that
//what was read from the hdf5 is consistent
checkData(obdm.data_.data(), up_data.data(), up_data.size());
checkData(obdm.data_.data() + down_offset, dn_data.data(), dn_data.size());
}

void dumpData(OneBodyDensityMatrices& obdm)
{
std::cout << "Here is what is in your OneBodyDensityMatrices:\n" << NativePrint(obdm.data_) << '\n';
Expand All @@ -199,6 +246,7 @@ class OneBodyDensityMatricesTests
private:
Data getEvaluateMatrixData(OBDMI::Integrator integrator);
Data getAccumulateData();
Data getUniqueSpinData();
};

} // namespace testing
Expand Down Expand Up @@ -461,6 +509,40 @@ TEST_CASE("OneBodyDensityMatrices::evaluateMatrix", "[estimators]")
}
}

TEST_CASE("OneBodyDensityMatrices::registerAndWrite", "[estimators]")
{
using namespace testing;
using namespace onebodydensitymatrices;
using MCPWalker = OperatorEstBase::MCPWalker;
using namespace onebodydensitymatrices;

ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
Communicate* comm;
comm = OHMMS::Controller;

Libxml2Document doc;
bool okay = doc.parseFromString(valid_one_body_density_matrices_input_sections[valid_obdm_input]);
if (!okay)
throw std::runtime_error("cannot parse OneBodyDensitMatricesInput section");
xmlNodePtr node = doc.getRoot();
OneBodyDensityMatricesInput obdmi(node);

std::string integrator_str =
InputSection::reverseLookupInputEnumMap(obdmi.get_integrator(), OBDMI::lookup_input_enum_value);
std::cout << "Test registerAndWrite for: " << integrator_str << '\n';

auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
auto wavefunction_pool =
MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
auto& spomap = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();
auto& pset_target = *(particle_pool.getParticleSet("e"));
auto& species_set = pset_target.getSpeciesSet();
OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target);

OneBodyDensityMatricesTests<double> obdmt;
obdmt.testRegisterAndWrite(obdm);
}

namespace testing
{
// The test result data is defined down here for readability of the test code.
Expand Down Expand Up @@ -949,5 +1031,62 @@ typename OneBodyDensityMatricesTests<T>::Data OneBodyDensityMatricesTests<T>::ge
return data;
}

template<typename T>
typename OneBodyDensityMatricesTests<T>::Data OneBodyDensityMatricesTests<T>::getUniqueSpinData()
{
Data data;
if constexpr (IsComplex_t<OneBodyDensityMatrices::Value>::value)
{
data = {0.80788614, 0.03850586, 0.31091131, 0.38205625, 0.44777905, 0.21091672, 0.10743698, 0.96152914, 0.20791861,
0.6312172, 0.45626258, 0.08119136, 0.90431926, 0.11375654, 0.8067544, 0.54595911, 0.84150056, 0.20621477,
0.03414278, 0.29305023, 0.45018883, 0.20085125, 0.40840351, 0.66825399, 0.84792934, 0.16337382, 0.29096146,
0.39040606, 0.83718991, 0.36255192, 0.75091973, 0.46448582, 0.52401399, 0.90176318, 0.38023557, 0.71028634,
0.84000996, 0.23419118, 0.30553855, 0.72794856, 0.32839433, 0.09785895, 0.4900262, 0.03030494, 0.14355491,
0.57876809, 0.75103524, 0.02254518, 0.66510853, 0.03025319, 0.14589509, 0.01467558, 0.48894704, 0.04131938,
0.78907133, 0.99612016, 0.96833451, 0.67448307, 0.93273006, 0.20283358, 0.73427328, 0.51123229, 0.58574252,
0.75568488, 0.9315693, 0.31038253, 0.34644132, 0.36777262, 0.63775962, 0.05487314, 0.83054504, 0.73965924,
0.37751022, 0.93023354, 0.48824517, 0.03106788, 0.91065432, 0.65471251, 0.00795302, 0.31126833, 0.58215106,
0.89782226, 0.33120933, 0.38434518, 0.94334496, 0.36956736, 0.30646061, 0.07810828, 0.97154079, 0.02514768,
0.84117586, 0.23971438, 0.22623238, 0.35594978, 0.36437615, 0.77427557, 0.53121471, 0.53240224, 0.39277132,
0.69702301, 0.00654816, 0.94311127, 0.99594941, 0.49187803, 0.10536416, 0.97302689, 0.44064925, 0.28800946,
0.29735792, 0.09520762, 0.16488844, 0.53418347, 0.65144419, 0.03973145, 0.53885783, 0.7358722, 0.45309111,
0.79190158, 0.22632916, 0.20165111, 0.42914622, 0.22774585, 0.85961036, 0.56634649, 0.10872035, 0.69251128,
0.2021623, 0.67509793, 0.52598371, 0.46793523, 0.91830822, 0.77020753, 0.09795741, 0.76007691, 0.50678007,
0.4795003, 0.66071835, 0.32442191, 0.23907092, 0.00210992, 0.75524376, 0.94234713, 0.5690928, 0.34679526,
0.30868398, 0.77709926, 0.51133303, 0.20918474, 0.39361117, 0.7962174, 0.48195751, 0.99470092, 0.30140288,
0.54417926, 0.83619258, 0.66607407, 0.63815312, 0.84754301, 0.46217861, 0.40382941, 0.8669163, 0.80892846,
0.78275811, 0.08359574, 0.74127963, 0.83093771, 0.88526743, 0.83504267, 0.97853459, 0.21692576, 0.45164991,
0.9074328, 0.87753109, 0.85276772, 0.53516365, 0.53168515, 0.40269904, 0.89566943, 0.37372088, 0.73002752,
0.35593885, 0.73251118, 0.77375582, 0.12760254, 0.8455303, 0.91220549, 0.97342524, 0.6901983, 0.01956135,
0.98966668, 0.89508114, 0.86107002, 0.85139379, 0.26868744, 0.49119517, 0.79074938, 0.91333433, 0.16790021,
0.14352574, 0.97134471, 0.69411371, 0.28605858, 0.70411151, 0.36656519, 0.70878013, 0.21327726, 0.34290399,
0.84309746, 0.90860334, 0.97362624, 0.05473755, 0.71643348, 0.14711903, 0.38781449, 0.784074, 0.40246134,
0.40066814, 0.93058349, 0.43298608, 0.11167385, 0.27113968, 0.33209627, 0.40601194, 0.81328762, 0.68107437,
0.46367926, 0.13120107, 0.38408714, 0.64249068, 0.68798637, 0.35231959, 0.98679773, 0.12638461, 0.75466016,
0.97212161, 0.15569373, 0.55338423, 0.2814492, 0.88983892, 0.33155614, 0.25340461, 0.02949572, 0.08162776,
0.49678983, 0.59962038, 0.20915831, 0.7750513, 0.6575729, 0.50223288, 0.37927361, 0.09678806, 0.22351711,
0.127808, 0.16958427, 0.26687417, 0.37408405};
}
else if constexpr (std::is_floating_point<OneBodyDensityMatrices::Value>::value)
{
data = {0.19381403, 0.71283387, 0.74185289, 0.01593182, 0.4237967, 0.30713958, 0.04877154, 0.32839586, 0.55966269,
0.86166257, 0.13164395, 0.18967966, 0.52716562, 0.75501117, 0.89099129, 0.91181301, 0.56299847, 0.84040689,
0.42003362, 0.54417536, 0.91786624, 0.24179691, 0.80097938, 0.52312247, 0.49135109, 0.06204171, 0.32918368,
0.19109569, 0.27910843, 0.13869181, 0.39276429, 0.84432737, 0.55296738, 0.58336158, 0.42912991, 0.73847165,
0.70821508, 0.44336715, 0.34394486, 0.81857914, 0.17582283, 0.85206451, 0.00962322, 0.6018576, 0.77709871,
0.9363809, 0.77303195, 0.79399817, 0.64872202, 0.90561921, 0.34909147, 0.5382709, 0.4735065, 0.97592345,
0.64042891, 0.98233348, 0.61072865, 0.99648271, 0.93723708, 0.12341335, 0.87404106, 0.52492966, 0.50025206,
0.32956586, 0.35388674, 0.41701219, 0.35787114, 0.78154075, 0.19389593, 0.56085759, 0.42076409, 0.45505835,
0.13691315, 0.92741853, 0.65416634, 0.01324141, 0.70580805, 0.36063625, 0.20206282, 0.04019175, 0.3161708,
0.8021294, 0.47419179, 0.58339627, 0.94680233, 0.14275504, 0.51723762, 0.88195736, 0.02861162, 0.54720941,
0.47704361, 0.72112318, 0.71249342, 0.57327699, 0.82174918, 0.65460258, 0.58492448, 0.0654615, 0.23514782,
0.56317195, 0.99078012, 0.16018222, 0.98232388, 0.48021303, 0.45997915, 0.22901306, 0.30486665, 0.47519321,
0.11869839, 0.25773838, 0.30733499, 0.03014402, 0.41846284, 0.51370103, 0.14486378, 0.91023931, 0.45369315,
0.18793261, 0.51507439, 0.46019929, 0.67773434, 0.20830221, 0.59268401, 0.48456955, 0.9678142, 0.50709602,
0.85130517, 0.60737725};
}
return data;
}

} // namespace testing
} // namespace qmcplusplus