Merge pull request #4559 from markdewing/compactR

Make the position specification in tests more compact
QMCPACK · Apr 26, 2023 · 136b51f · 136b51f
2 parents 421d1b5 + ff50544
commit 136b51f
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Showing 20 changed files with 99 additions and 333 deletions.
diff --git a/src/QMCWaveFunctions/tests/test_DiracDeterminant.cpp b/src/QMCWaveFunctions/tests/test_DiracDeterminant.cpp
@@ -480,25 +480,13 @@ void test_DiracDeterminant_spinor_update(const DetMatInvertor inverter_kind)
   ions_.setName("ion");
   ions_.create({2});
 
-  ions_.R[0][0] = 0.00000000;
-  ions_.R[0][1] = 0.00000000;
-  ions_.R[0][2] = 1.08659253;
-  ions_.R[1][0] = 0.00000000;
-  ions_.R[1][1] = 0.00000000;
-  ions_.R[1][2] = -1.08659253;
-
+  ions_.R[0] = {0.00000000, 0.00000000, 1.08659253};
+  ions_.R[1] = {0.00000000, 0.00000000, -1.08659253};
   elec_.setName("elec");
   elec_.create({3});
-  elec_.R[0][0] = 0.1;
-  elec_.R[0][1] = -0.3;
-  elec_.R[0][2] = 1.0;
-  elec_.R[1][0] = -0.1;
-  elec_.R[1][1] = 0.3;
-  elec_.R[1][2] = 1.0;
-  elec_.R[2][0] = 0.1;
-  elec_.R[2][1] = 0.2;
-  elec_.R[2][2] = 0.3;
-
+  elec_.R[0]     = {0.1, -0.3, 1.0};
+  elec_.R[1]     = {-0.1, 0.3, 1.0};
+  elec_.R[2]     = {0.1, 0.2, 0.3};
   elec_.spins[0] = 0.0;
   elec_.spins[1] = 0.2;
   elec_.spins[2] = 0.4;

diff --git a/src/QMCWaveFunctions/tests/test_J1_bspline.cpp b/src/QMCWaveFunctions/tests/test_J1_bspline.cpp
@@ -68,10 +68,7 @@ void test_J1_spline(const DynamicCoordinateKind kind_selected)
 
   ions_.setName("ion");
   ions_.create({1});
-  ions_.R[0][0] = 2.0;
-  ions_.R[0][1] = 0.0;
-  ions_.R[0][2] = 0.0;
-
+  ions_.R[0]                 = {2.0, 0.0, 0.0};
   SpeciesSet& ispecies       = ions_.getSpeciesSet();
   int CIdx                   = ispecies.addSpecies("C");
   int ichargeIdx             = ispecies.addAttribute("charge");
@@ -81,13 +78,8 @@ void test_J1_spline(const DynamicCoordinateKind kind_selected)
 
   elec_.setName("elec");
   elec_.create({1, 1});
-  elec_.R[0][0] = 1.00;
-  elec_.R[0][1] = 0.0;
-  elec_.R[0][2] = 0.0;
-  elec_.R[1][0] = 0.0;
-  elec_.R[1][1] = 0.0;
-  elec_.R[1][2] = 0.0;
-
+  elec_.R[0]                   = {1.00, 0.0, 0.0};
+  elec_.R[1]                   = {0.0, 0.0, 0.0};
   SpeciesSet& tspecies         = elec_.getSpeciesSet();
   int upIdx                    = tspecies.addSpecies("u");
   int downIdx                  = tspecies.addSpecies("d");

diff --git a/src/QMCWaveFunctions/tests/test_J2_bspline.cpp b/src/QMCWaveFunctions/tests/test_J2_bspline.cpp
@@ -45,19 +45,11 @@ TEST_CASE("BSpline builder Jastrow J2", "[wavefunction]")
 
   ions_.setName("ion");
   ions_.create({1});
-  ions_.R[0][0] = 2.0;
-  ions_.R[0][1] = 0.0;
-  ions_.R[0][2] = 0.0;
-
+  ions_.R[0] = {2.0, 0.0, 0.0};
   elec_.setName("elec");
   elec_.create({1, 1});
-  elec_.R[0][0] = 1.00;
-  elec_.R[0][1] = 0.0;
-  elec_.R[0][2] = 0.0;
-  elec_.R[1][0] = 0.0;
-  elec_.R[1][1] = 0.0;
-  elec_.R[1][2] = 0.0;
-
+  elec_.R[0]                   = {1.00, 0.0, 0.0};
+  elec_.R[1]                   = {0.0, 0.0, 0.0};
   SpeciesSet& tspecies         = elec_.getSpeciesSet();
   int upIdx                    = tspecies.addSpecies("u");
   int downIdx                  = tspecies.addSpecies("d");

diff --git a/src/QMCWaveFunctions/tests/test_J2_derivatives.cpp b/src/QMCWaveFunctions/tests/test_J2_derivatives.cpp
@@ -293,22 +293,12 @@ TEST_CASE("TwoBodyJastrow Jastrow three particles of three types", "[wavefunctio
 
   ions.setName("ion");
   ions.create({1});
-  ions.R[0][0] = 0.0;
-  ions.R[0][1] = 0.0;
-  ions.R[0][2] = 0.0;
-
+  ions.R[0] = {0.0, 0.0, 0.0};
   elec.setName("elec");
   elec.create({1, 1, 1});
-  elec.R[0][0] = -0.28;
-  elec.R[0][1] = 0.0225;
-  elec.R[0][2] = -2.709;
-  elec.R[1][0] = -1.08389;
-  elec.R[1][1] = 1.9679;
-  elec.R[1][2] = -0.0128914;
-  elec.R[2][0] = -2.08389;
-  elec.R[2][1] = 0.9679;
-  elec.R[2][2] = 0.0128914;
-
+  elec.R[0] = {-0.28, 0.0225, -2.709};
+  elec.R[1] = {-1.08389, 1.9679, -0.0128914};
+  elec.R[2] = {-2.08389, 0.9679, 0.0128914};
   TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);
 
   // 0 uu  (0,0)

diff --git a/src/QMCWaveFunctions/tests/test_MO.cpp b/src/QMCWaveFunctions/tests/test_MO.cpp
@@ -359,9 +359,7 @@ void test_EtOH_mw(bool transform)
   //std::cout << elec.R[0] << std::endl;
   //elec.makeMove(0, newpos);
   //elec.update();
-  elec.R[0][0] = 0.0001;
-  elec.R[0][1] = 0.0;
-  elec.R[0][2] = 0.0;
+  elec.R[0] = {0.0001, 0.0, 0.0};
   elec.update();
   std::cout << elec.R[0] << std::endl;
   // set up second walkers
@@ -381,9 +379,7 @@ void test_EtOH_mw(bool transform)
 
   //ParticleSet::SingleParticlePos newpos2(0.0, 0.04, 0.02);
   //elec.makeMove(1, newpos2);
-  elec.R[1][0] = 0.0;
-  elec.R[1][1] = 0.04;
-  elec.R[1][2] = 0.02;
+  elec.R[1] = {0.0, 0.04, 0.02};
   elec.update();
   SPOSet::ValueVector psiref_1(n_mo);
   SPOSet::GradVector dpsiref_1(n_mo);
@@ -486,9 +482,7 @@ void test_Ne(bool transform)
     auto& ions(*ions_ptr);
     ions.setName("ion0");
     ions.create({1});
-    ions.R[0][0]         = 0.0;
-    ions.R[0][1]         = 0.0;
-    ions.R[0][2]         = 0.0;
+    ions.R[0]            = {0.0, 0.0, 0.0};
     SpeciesSet& ispecies = ions.getSpeciesSet();
     int heIdx            = ispecies.addSpecies("Ne");
     ions.update();

diff --git a/src/QMCWaveFunctions/tests/test_MO_spinor.cpp b/src/QMCWaveFunctions/tests/test_MO_spinor.cpp
@@ -43,19 +43,15 @@ void test_lcao_spinor()
   ptcl.addParticleSet(std::move(ions_uptr));
   ions_.create({1});
 
-  ions_.R[0][0]        = 0.00000000;
-  ions_.R[0][1]        = 0.00000000;
-  ions_.R[0][2]        = 0.00000000;
+  ions_.R[0]           = {0.00000000, 0.00000000, 0.00000000};
   SpeciesSet& ispecies = ions_.getSpeciesSet();
   int hIdx             = ispecies.addSpecies("H");
   ions_.update();
 
   elec_.setName("elec");
   ptcl.addParticleSet(std::move(elec_uptr));
   elec_.create({1});
-  elec_.R[0][0]  = 0.1;
-  elec_.R[0][1]  = -0.3;
-  elec_.R[0][2]  = 1.7;
+  elec_.R[0]     = {0.1, -0.3, 1.7};
   elec_.spins[0] = 0.6;
   elec_.setSpinor(true);
 
@@ -227,9 +223,7 @@ void test_lcao_spinor()
 
   //now create second walker
   ParticleSet elec_2(elec_);
-  elec_2.R[0][0]  = -0.4;
-  elec_2.R[0][1]  = 1.5;
-  elec_2.R[0][2]  = -0.2;
+  elec_2.R[0]     = {-0.4, 1.5, -0.2};
   elec_2.spins[0] = -1.3;
 
   //create new reference values for new positions
@@ -373,19 +367,15 @@ void test_lcao_spinor_excited()
   ptcl.addParticleSet(std::move(ions_uptr));
   ions_.create({1});
 
-  ions_.R[0][0]        = 0.00000000;
-  ions_.R[0][1]        = 0.00000000;
-  ions_.R[0][2]        = 0.00000000;
+  ions_.R[0]           = {0.00000000, 0.00000000, 0.00000000};
   SpeciesSet& ispecies = ions_.getSpeciesSet();
   int hIdx             = ispecies.addSpecies("H");
   ions_.update();
 
   elec_.setName("elec");
   ptcl.addParticleSet(std::move(elec_uptr));
   elec_.create({1});
-  elec_.R[0][0]  = 0.1;
-  elec_.R[0][1]  = -0.3;
-  elec_.R[0][2]  = 1.7;
+  elec_.R[0]     = {0.1, -0.3, 1.7};
   elec_.spins[0] = 0.6;
   elec_.setSpinor(true);
 
@@ -562,9 +552,7 @@ void test_lcao_spinor_excited()
 
   //now create second walker
   ParticleSet elec_2(elec_);
-  elec_2.R[0][0]  = -0.4;
-  elec_2.R[0][1]  = 1.5;
-  elec_2.R[0][2]  = -0.2;
+  elec_2.R[0]     = {-0.4, 1.5, -0.2};
   elec_2.spins[0] = -1.3;
 
   //create new reference values for new positions
@@ -702,22 +690,16 @@ void test_lcao_spinor_ion_derivs()
   ptcl.addParticleSet(std::move(ions_uptr));
   ions_.create({2});
 
-  ions_.R[0][0]        = 0.10000000;
-  ions_.R[0][1]        = 0.20000000;
-  ions_.R[0][2]        = 0.30000000;
-  ions_.R[1][0]        = -0.30000000;
-  ions_.R[1][1]        = -0.20000000;
-  ions_.R[1][2]        = -0.10000000;
+  ions_.R[0]           = {0.10000000, 0.20000000, 0.30000000};
+  ions_.R[1]           = {-0.30000000, -0.20000000, -0.10000000};
   SpeciesSet& ispecies = ions_.getSpeciesSet();
   int hIdx             = ispecies.addSpecies("H");
   ions_.update();
 
   elec_.setName("elec");
   ptcl.addParticleSet(std::move(elec_uptr));
   elec_.create({1});
-  elec_.R[0][0]  = 0.01;
-  elec_.R[0][1]  = -0.02;
-  elec_.R[0][2]  = 0.03;
+  elec_.R[0]     = {0.01, -0.02, 0.03};
   elec_.spins[0] = 0.6;
   elec_.setSpinor(true);
 

diff --git a/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp b/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp
@@ -62,24 +62,13 @@ TEST_CASE("RotatedSPOs via SplineR2R", "[wavefunction]")
   ions_.setName("ion");
   ptcl.addParticleSet(std::move(ions_uptr));
   ions_.create({2});
-  ions_.R[0][0] = 0.0;
-  ions_.R[0][1] = 0.0;
-  ions_.R[0][2] = 0.0;
-  ions_.R[1][0] = 1.68658058;
-  ions_.R[1][1] = 1.68658058;
-  ions_.R[1][2] = 1.68658058;
-
-
+  ions_.R[0] = {0.0, 0.0, 0.0};
+  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
   elec_.setName("elec");
   ptcl.addParticleSet(std::move(elec_uptr));
   elec_.create({2});
-  elec_.R[0][0] = 0.0;
-  elec_.R[0][1] = 0.0;
-  elec_.R[0][2] = 0.0;
-  elec_.R[1][0] = 0.0;
-  elec_.R[1][1] = 1.0;
-  elec_.R[1][2] = 0.0;
-
+  elec_.R[0]                 = {0.0, 0.0, 0.0};
+  elec_.R[1]                 = {0.0, 1.0, 0.0};
   SpeciesSet& tspecies       = elec_.getSpeciesSet();
   int upIdx                  = tspecies.addSpecies("u");
   int chargeIdx              = tspecies.addAttribute("charge");

diff --git a/src/QMCWaveFunctions/tests/test_TrialWaveFunction_He.cpp b/src/QMCWaveFunctions/tests/test_TrialWaveFunction_He.cpp
@@ -37,13 +37,8 @@ std::unique_ptr<TrialWaveFunction> setup_He_wavefunction(Communicate* c,
   agroup[0] = 1;
   agroup[1] = 1;
   elec.create(agroup);
-  elec.R[0][0] = 1.0;
-  elec.R[0][1] = 2.0;
-  elec.R[0][2] = 3.0;
-  elec.R[1][0] = 1.0;
-  elec.R[1][1] = 2.1;
-  elec.R[1][2] = 2.2;
-
+  elec.R[0]            = {1.0, 2.0, 3.0};
+  elec.R[1]            = {1.0, 2.1, 2.2};
   SpeciesSet& tspecies = elec.getSpeciesSet();
   int upIdx            = tspecies.addSpecies("u");
   int downIdx          = tspecies.addSpecies("d");
@@ -58,10 +53,7 @@ std::unique_ptr<TrialWaveFunction> setup_He_wavefunction(Communicate* c,
   elec.resetGroups();
 
   ions.create({1});
-  ions.R[0][0] = 0.0;
-  ions.R[0][1] = 0.0;
-  ions.R[0][2] = 0.0;
-
+  ions.R[0]                   = {0.0, 0.0, 0.0};
   SpeciesSet& he_species      = ions.getSpeciesSet();
   int He_Idx                  = he_species.addSpecies("He");
   int chargeIdx               = he_species.addAttribute("charge");

diff --git a/src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp b/src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp
@@ -78,18 +78,10 @@ void testTrialWaveFunction_diamondC_2x1x1(const int ndelay, const OffloadSwitche
   ions_.setName("ion");
   ptcl.addParticleSet(std::move(ions_uptr));
   ions_.create({4});
-  ions_.R[0][0] = 0.0;
-  ions_.R[0][1] = 0.0;
-  ions_.R[0][2] = 0.0;
-  ions_.R[1][0] = 1.68658058;
-  ions_.R[1][1] = 1.68658058;
-  ions_.R[1][2] = 1.68658058;
-  ions_.R[2][0] = 3.37316115;
-  ions_.R[2][1] = 3.37316115;
-  ions_.R[2][2] = 0.0;
-  ions_.R[3][0] = 5.05974173;
-  ions_.R[3][1] = 5.05974173;
-  ions_.R[3][2] = 1.68658058;
+  ions_.R[0] = {0.0, 0.0, 0.0};
+  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
+  ions_.R[2] = {3.37316115, 3.37316115, 0.0};
+  ions_.R[3] = {5.05974173, 5.05974173, 1.68658058};
   ions_.update();
 
 

diff --git a/src/QMCWaveFunctions/tests/test_einset.cpp b/src/QMCWaveFunctions/tests/test_einset.cpp
@@ -241,9 +241,7 @@ TEST_CASE("Einspline SPO from HDF diamond_1x1x1", "[wavefunction]")
         double x = 0.1*ix - 1.5;
         double y = 0.1*iy - 1.5;
         double z = 0.1*iz - 1.5;
-        elec_.R[0][0] = x;
-        elec_.R[0][1] = y;
-        elec_.R[0][2] = z;
+        elec_.R[0] = {x, y, z};
         elec_.update();
         SPOSet::ValueVector orbs(orbSize);
         spo->evaluate(elec_, 0, orbs);

diff --git a/src/QMCWaveFunctions/tests/test_einset_spinor.cpp b/src/QMCWaveFunctions/tests/test_einset_spinor.cpp
@@ -58,26 +58,14 @@ TEST_CASE("Einspline SpinorSet from HDF", "[wavefunction]")
   ptcl.addParticleSet(std::move(ions_uptr));
   ions_.create({2});
 
-  ions_.R[0][0] = 0.00000000;
-  ions_.R[0][1] = 0.00000000;
-  ions_.R[0][2] = 1.08659253;
-  ions_.R[1][0] = 0.00000000;
-  ions_.R[1][1] = 0.00000000;
-  ions_.R[1][2] = -1.08659253;
-
+  ions_.R[0] = {0.00000000, 0.00000000, 1.08659253};
+  ions_.R[1] = {0.00000000, 0.00000000, -1.08659253};
   elec_.setName("elec");
   ptcl.addParticleSet(std::move(elec_uptr));
   elec_.create({3});
-  elec_.R[0][0] = 0.1;
-  elec_.R[0][1] = -0.3;
-  elec_.R[0][2] = 1.0;
-  elec_.R[1][0] = -0.1;
-  elec_.R[1][1] = 0.3;
-  elec_.R[1][2] = 1.0;
-  elec_.R[2][0] = 0.1;
-  elec_.R[2][1] = 0.2;
-  elec_.R[2][2] = 0.3;
-
+  elec_.R[0]     = {0.1, -0.3, 1.0};
+  elec_.R[1]     = {-0.1, 0.3, 1.0};
+  elec_.R[2]     = {0.1, 0.2, 0.3};
   elec_.spins[0] = 0.0;
   elec_.spins[1] = 0.2;
   elec_.spins[2] = 0.4;

diff --git a/src/QMCWaveFunctions/tests/test_example_he.cpp b/src/QMCWaveFunctions/tests/test_example_he.cpp
@@ -41,13 +41,8 @@ TEST_CASE("ExampleHe", "[wavefunction]")
   agroup[0] = nelec;
   elec.setName("e");
   elec.create(agroup);
-  elec.R[0][0] = 1.0;
-  elec.R[0][1] = 2.0;
-  elec.R[0][2] = 3.0;
-  elec.R[1][0] = 0.0;
-  elec.R[1][1] = 1.1;
-  elec.R[1][2] = 2.2;
-
+  elec.R[0]                  = {1.0, 2.0, 3.0};
+  elec.R[1]                  = {0.0, 1.1, 2.2};
   SpeciesSet& tspecies       = elec.getSpeciesSet();
   int upIdx                  = tspecies.addSpecies("u");
   int downIdx                = tspecies.addSpecies("d");
@@ -60,10 +55,7 @@ TEST_CASE("ExampleHe", "[wavefunction]")
 
   ions.setName("ion0");
   ions.create({1});
-  ions.R[0][0] = 0.0;
-  ions.R[0][1] = 0.0;
-  ions.R[0][2] = 0.0;
-
+  ions.R[0]                   = {0.0, 0.0, 0.0};
   SpeciesSet& he_species      = ions.getSpeciesSet();
   int He_Idx                  = he_species.addSpecies("He");
   int chargeIdx               = he_species.addAttribute("charge");