fix mixed precision kpoint sorting

src/Configuration.h

@@ -74,18 +74,21 @@ struct QMCTraits
 
 /** Particle traits to use UniformGridLayout for the ParticleLayout.
  */
-struct PtclOnLatticeTraits
+template<typename PREC>
+struct PtclOnLatticeTraitsT
 {
-  using ParticleLayout = CrystalLattice<OHMMS_PRECISION, OHMMS_DIM>;
+  using ParticleLayout = CrystalLattice<PREC, OHMMS_DIM>;
   using QTFull         = QMCTraits::QTFull;
 
   using Index_t   = int;
   using Scalar_t  = QTFull::RealType;
   using Complex_t = QTFull::ComplexType;
 
-  using SingleParticleIndex = ParticleLayout::SingleParticleIndex;
-  using SingleParticlePos   = ParticleLayout::SingleParticlePos;
-  using Tensor_t            = ParticleLayout::Tensor_t;
+  using SingleParticleIndex = typename ParticleLayout::SingleParticleIndex;
+  using SingleParticlePos   = typename ParticleLayout::SingleParticlePos;
+  using SingleParticlePosFull   = typename CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>::SingleParticlePos;
+
+  using Tensor_t            = typename ParticleLayout::Tensor_t;
 
   using ParticleIndex  = ParticleAttrib<Index_t>;
   using ParticleScalar = ParticleAttrib<Scalar_t>;
@@ -97,6 +100,10 @@ struct PtclOnLatticeTraits
   using SingleParticleValue = QTFull::ValueType;
 };
 
+using PtclOnLatticeTraits = PtclOnLatticeTraitsT<OHMMS_PRECISION>;
+
+template<typename T>
+using ParticleLayoutT = typename PtclOnLatticeTraitsT<T>::ParticleLayout;
 
 // For unit tests
 //  Check if we are compiling with Catch defined.  Could use other symbols if needed.

src/Containers/OhmmsPETE/Tensor.h

@@ -231,6 +231,7 @@ class Tensor
 
   //TJW: add these 12/16/97 to help with NegReflectAndZeroFace BC:
   // These are the same as operator[] but with () instead:
+  // \todo remove this redundant and non idiomatic operator
   inline Type_t& operator()(unsigned int i) { return X[i]; }
 
   inline Type_t operator()(unsigned int i) const { return X[i]; }

src/Estimators/EstimatorManagerNew.cpp

@@ -101,13 +101,13 @@ void EstimatorManagerNew::constructEstimators(EstimatorManagerInput&& emi,
                                               const PSPool& pset_pool)
 {
   for (auto& est_input : emi.get_estimator_inputs())
-    if (!(createEstimator<SpinDensityInput>(est_input, pset.getLattice(), pset.getSpeciesSet()) ||
+    if (!(createEstimator<SpinDensityInput>(est_input, pset.getFullPrecLattice(), pset.getSpeciesSet()) ||
           createEstimator<MomentumDistributionInput>(est_input, pset.getTotalNum(), pset.getTwist(),
-                                                     pset.getLattice()) ||
+                                                     pset.getFullPrecLattice()) ||
           createEstimator<SelfHealingOverlapInput>(est_input, twf) ||
-          createEstimator<OneBodyDensityMatricesInput>(est_input, pset.getLattice(), pset.getSpeciesSet(),
+          createEstimator<OneBodyDensityMatricesInput>(est_input, pset.getFullPrecLattice(), pset.getSpeciesSet(),
                                                        twf.getSPOMap(), pset) ||
-          createEstimator<MagnetizationDensityInput>(est_input, pset.getLattice()) ||
+          createEstimator<MagnetizationDensityInput>(est_input, pset.getFullPrecLattice()) ||
           createEstimator<PerParticleHamiltonianLoggerInput>(est_input, my_comm_->rank()) ||
           createEstimator<EnergyDensityInput>(est_input, pset_pool)))
       throw UniformCommunicateError(std::string(error_tag_) +

src/Estimators/MagnetizationDensity.h

@@ -47,7 +47,7 @@ class MagnetizationDensity : public OperatorEstBase
   using Real               = RealAlias<Value>;
   using FullPrecReal       = RealAlias<FullPrecValue>;
   using Grad               = TinyVector<Value, OHMMS_DIM>;
-  using Lattice            = PtclOnLatticeTraits::ParticleLayout;
+  using Lattice            = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using Position           = QMCTraits::PosType;
   using Integrator         = MagnetizationDensityInput::Integrator;
   static constexpr int DIM = QMCTraits::DIM;

src/Estimators/MagnetizationDensityInput.h

@@ -36,8 +36,7 @@ class MagnetizationDensityInput
                               {"integrator-montecarlo", Integrator::MONTECARLO}};
   // clang-format on
   using Real               = QMCTraits::FullPrecRealType;
-  using POLT               = PtclOnLatticeTraits;
-  using Lattice            = POLT::ParticleLayout;
+  using Lattice            = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using PosType            = TinyVector<Real, OHMMS_DIM>;
   using Consumer           = MagnetizationDensity;
   static constexpr int DIM = QMCTraits::DIM;

src/Estimators/MomentumDistribution.cpp

@@ -22,7 +22,7 @@ namespace qmcplusplus
 MomentumDistribution::MomentumDistribution(MomentumDistributionInput&& mdi,
                                            size_t np,
                                            const PosType& twist_in,
-                                           const LatticeType& lattice,
+                                           const FullPrecLattice& lattice,
                                            DataLocality dl)
     : OperatorEstBase(dl),
       input_(std::move(mdi)),

src/Estimators/MomentumDistribution.h

@@ -34,6 +34,7 @@ class MomentumDistribution : public OperatorEstBase
 {
 public:
   using LatticeType = PtclOnLatticeTraits::ParticleLayout;
+  using FullPrecLattice = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using RealType    = QMCTraits::RealType;
   using ComplexType = QMCTraits::ComplexType;
   using ValueType   = QMCTraits::ValueType;
@@ -45,7 +46,7 @@ class MomentumDistribution : public OperatorEstBase
   ///twist angle
   const PosType twist;
   ///lattice vector
-  const LatticeType Lattice;
+  const FullPrecLattice Lattice;
   ///normalization factor for n(k)
   const RealType norm_nofK;
   ///list of k-points in Cartesian Coordinates
@@ -76,7 +77,7 @@ class MomentumDistribution : public OperatorEstBase
   MomentumDistribution(MomentumDistributionInput&& mdi,
                        size_t np,
                        const PosType& twist,
-                       const LatticeType& lattice,
+                       const FullPrecLattice& lattice,
                        DataLocality dl = DataLocality::crowd);
 
   /** Constructor used when spawing crowd clones

src/Estimators/OneBodyDensityMatrices.h

@@ -50,7 +50,7 @@ class OneBodyDensityMatrices : public OperatorEstBase
   using Real          = RealAlias<Value>;
   using FullPrecReal  = RealAlias<FullPrecValue>;
   using Grad          = TinyVector<Value, OHMMS_DIM>;
-  using Lattice       = PtclOnLatticeTraits::ParticleLayout;
+  using Lattice       = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using Position      = QMCTraits::PosType;
 
   using Evaluator  = OneBodyDensityMatricesInput::Evaluator;

src/Estimators/SpinDensityInput.h

@@ -33,8 +33,7 @@ class SpinDensityInput
 {
 public:
   using Real               = QMCTraits::RealType;
-  using POLT               = PtclOnLatticeTraits;
-  using Lattice            = POLT::ParticleLayout;
+  using Lattice            = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using PosType            = QMCTraits::PosType;
   using Consumer           = SpinDensityNew;
   static constexpr int DIM = QMCTraits::DIM;

src/Estimators/SpinDensityNew.h

@@ -36,7 +36,7 @@ class SpinDensityNew : public OperatorEstBase
 {
 public:
   using POLT    = PtclOnLatticeTraits;
-  using Lattice = POLT::ParticleLayout;
+  using Lattice = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using QMCT    = QMCTraits;
   using FullPrecRealType = QMCT::FullPrecRealType;
 

src/Estimators/tests/EstimatorTesting.h

@@ -22,8 +22,7 @@ class SpeciesSet;
 
 namespace testing
 {
-using POLT    = PtclOnLatticeTraits;
-using Lattice = POLT::ParticleLayout;
+using Lattice = CrystalLattice<OHMMS_PRECISION_FULL,OHMMS_DIM>;
 
 enum class SpeciesCases
 {

src/Estimators/tests/test_MagnetizationDensity.cpp

@@ -183,7 +183,7 @@ TEST_CASE("MagnetizationDensity::gridAssignment", "[estimators]")
                                     {6.03341616, 0, 1.77067004},           //bin 6
                                     {2.78496304, 0, 5.31201011}};          //bin 7
 
-  ParticleSet::ParticleLayout lattice;
+  CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
   lattice.R(0, 0) = 5.10509515;
   lattice.R(0, 1) = -3.23993545;
   lattice.R(0, 2) = 0.00000000;
@@ -295,7 +295,7 @@ TEST_CASE("MagnetizationDensity::IntegrationTest", "[estimators]")
   using namespace testing;
 
   // O2 test example from pwscf non-collinear calculation.
-  ParticleSet::ParticleLayout lattice;
+  CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
   lattice.R(0, 0) = 5.10509515;
   lattice.R(0, 1) = -3.23993545;
   lattice.R(0, 2) = 0.00000000;

src/Estimators/tests/test_MagnetizationDensityInput.cpp

@@ -28,7 +28,7 @@ namespace qmcplusplus
 TEST_CASE("MagnetizationDensityInput::from_xml", "[estimators]")
 {
   using POLT    = PtclOnLatticeTraits;
-  using Lattice = POLT::ParticleLayout;
+  using Lattice = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using PosType = QMCTraits::PosType;
   using namespace testing::magdensity;
 

src/Estimators/tests/test_MomentumDistribution.cpp

@@ -87,7 +87,7 @@ TEST_CASE("MomentumDistribution::MomentumDistribution", "[estimators]")
   DataLocality dl = DataLocality::crowd;
 
   // Build from input
-  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);
+  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getFullPrecLattice(), dl);
 
   CHECK(md.twist[0] == Approx(0.0));
   CHECK(md.twist[1] == Approx(0.0));
@@ -141,7 +141,7 @@ TEST_CASE("MomentumDistribution::accumulate", "[estimators]")
                                     {3.657151589, 4.883870516, 4.201243939}, {2.97317591, 4.245644974, 4.284564732}};
 
   // Build from input
-  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);
+  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getFullPrecLattice(), dl);
 
   // Test accumulate
 
@@ -245,7 +245,7 @@ TEST_CASE("MomentumDistribution::spawnCrowdClone", "[estimators]")
   DataLocality dl = DataLocality::crowd;
 
   // Build from input
-  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);
+  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getFullPrecLattice(), dl);
 
   auto clone = md.spawnCrowdClone();
   REQUIRE(clone != nullptr);
@@ -256,7 +256,7 @@ TEST_CASE("MomentumDistribution::spawnCrowdClone", "[estimators]")
   // for MomentumDistribution.  Then checks relevant to that should be added.
   MomentumDistributionInput fail_mdi(node);
   dl = DataLocality::rank;
-  MomentumDistribution fail_md(std::move(fail_mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);
+  MomentumDistribution fail_md(std::move(fail_mdi), pset.getTotalNum(), pset.getTwist(), pset.getFullPrecLattice(), dl);
   CHECK_THROWS_AS(clone = fail_md.spawnCrowdClone(), std::runtime_error);
 }
 

src/Estimators/tests/test_OneBodyDensityMatrices.cpp

@@ -294,7 +294,7 @@ TEST_CASE("OneBodyDensityMatrices::generateSamples", "[estimators]")
     xmlNodePtr node = doc.getRoot();
     OneBodyDensityMatricesInput obdmi(node);
 
-    OneBodyDensityMatrices obDenMat(std::move(obdmi), pset_target.getLattice(), species_set, spo_map, pset_target);
+    OneBodyDensityMatrices obDenMat(std::move(obdmi), pset_target.getFullPrecLattice(), species_set, spo_map, pset_target);
 
     testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
     //Get control over which rng is used.
@@ -332,7 +332,7 @@ TEST_CASE("OneBodyDensityMatrices::generateSamplesForSpinor", "[estimators]")
     xmlNodePtr node = doc.getRoot();
     OneBodyDensityMatricesInput obdmi(node);
 
-    OneBodyDensityMatrices obDenMat(std::move(obdmi), pset_target.getLattice(), species_set, spo_map, pset_target);
+    OneBodyDensityMatrices obDenMat(std::move(obdmi), pset_target.getFullPrecLattice(), species_set, spo_map, pset_target);
 
     testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
     //Get control over which rng is used.
@@ -368,7 +368,7 @@ TEST_CASE("OneBodyDensityMatrices::spawnCrowdClone()", "[estimators]")
   xmlNodePtr node = doc.getRoot();
   OneBodyDensityMatricesInput obdmi(node);
 
-  OneBodyDensityMatrices original(std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target);
+  OneBodyDensityMatrices original(std::move(obdmi), pset_target.getFullPrecLattice(), species_set, spomap, pset_target);
   auto clone = original.spawnCrowdClone();
   REQUIRE(clone != nullptr);
   REQUIRE(clone.get() != &original);
@@ -396,7 +396,7 @@ TEST_CASE("OneBodyDensityMatrices::accumulate", "[estimators]")
   auto& pset_target = *(particle_pool.getParticleSet("e"));
   auto& pset_source = *(particle_pool.getParticleSet("ion"));
   auto& species_set = pset_target.getSpeciesSet();
-  OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target);
+  OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getFullPrecLattice(), species_set, spomap, pset_target);
 
   std::vector<MCPWalker> walkers;
   int nwalkers = 3;
@@ -493,7 +493,7 @@ TEST_CASE("OneBodyDensityMatrices::evaluateMatrix", "[estimators]")
     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);
+    OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getFullPrecLattice(), species_set, spomap, pset_target);
     auto& trial_wavefunction = *(wavefunction_pool.getPrimary());
 
     // Because we can't control or consistent know the global random state we must initialize particle positions to known values.
@@ -545,7 +545,7 @@ TEST_CASE("OneBodyDensityMatrices::registerAndWrite", "[estimators]")
   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);
+  OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getFullPrecLattice(), species_set, spomap, pset_target);
 
   testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
   obdmt.testRegisterAndWrite(obdm);

src/Estimators/tests/test_SpinDensityInput.cpp

@@ -25,8 +25,7 @@ namespace qmcplusplus
 {
 TEST_CASE("SpinDensityInput::readXML", "[estimators]")
 {
-  using POLT    = PtclOnLatticeTraits;
-  using Lattice = POLT::ParticleLayout;
+  using Lattice = CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM>;
   using input = testing::ValidSpinDensityInput;
   for (auto input_xml : input::xml)
   {

src/Estimators/tests/test_SpinDensityNew.cpp

@@ -139,7 +139,7 @@ TEST_CASE("SpinDensityNew::SpinDensityNew(SPInput, SpeciesSet)", "[estimators]")
   species_set(iattribute, ispecies) = 2;
   SpinDensityInput sdi_copy         = sdi;
   SpinDensityNew(std::move(sdi), species_set);
-  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
+  CrystalLattice<OHMMS_PRECISION_FULL, OHMMS_DIM> lattice;
 }
 
 TEST_CASE("SpinDensityNew::SpinDensityNew(SPInput, Lattice, SpeciesSet)", "[estimators]")

src/Particle/CMakeLists.txt

@@ -29,6 +29,7 @@ set(PARTICLE
     createDistanceTableAA.cpp
     createDistanceTableAB.cpp
     HDFWalkerInputManager.cpp
+    Lattice/CrystalLattice.cpp
     LongRange/KContainer.cpp
     LongRange/StructFact.cpp
     LongRange/LPQHIBasis.cpp