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Make the position specification in tests more compact #4559

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Apr 26, 2023
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Make the position specification in tests more compact #4559

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89b341e
Make the position spec more compact
markdewing Apr 20, 2023
ff50544
Merge branch 'develop' into compactR
markdewing Apr 26, 2023
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22 changes: 5 additions & 17 deletions src/QMCWaveFunctions/tests/test_DiracDeterminant.cpp
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Expand Up @@ -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;
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14 changes: 3 additions & 11 deletions src/QMCWaveFunctions/tests/test_J1_bspline.cpp
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Expand Up @@ -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");
Expand All @@ -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");
Expand Down
14 changes: 3 additions & 11 deletions src/QMCWaveFunctions/tests/test_J2_bspline.cpp
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Expand Up @@ -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");
Expand Down
18 changes: 4 additions & 14 deletions src/QMCWaveFunctions/tests/test_J2_derivatives.cpp
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Expand Up @@ -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)
Expand Down
12 changes: 3 additions & 9 deletions src/QMCWaveFunctions/tests/test_MO.cpp
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Expand Up @@ -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
Expand All @@ -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);
Expand Down Expand Up @@ -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();
Expand Down
36 changes: 9 additions & 27 deletions src/QMCWaveFunctions/tests/test_MO_spinor.cpp
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Expand Up @@ -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);

Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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);

Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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);

Expand Down
19 changes: 4 additions & 15 deletions src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp
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Expand Up @@ -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");
Expand Down
14 changes: 3 additions & 11 deletions src/QMCWaveFunctions/tests/test_TrialWaveFunction_He.cpp
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Expand Up @@ -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");
Expand All @@ -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");
Expand Down
16 changes: 4 additions & 12 deletions src/QMCWaveFunctions/tests/test_TrialWaveFunction_diamondC_2x1x1.cpp
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Expand Up @@ -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();


Expand Down
4 changes: 1 addition & 3 deletions src/QMCWaveFunctions/tests/test_einset.cpp
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Expand Up @@ -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);
Expand Down
22 changes: 5 additions & 17 deletions src/QMCWaveFunctions/tests/test_einset_spinor.cpp
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Expand Up @@ -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;
Expand Down
14 changes: 3 additions & 11 deletions src/QMCWaveFunctions/tests/test_example_he.cpp
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Expand Up @@ -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");
Expand All @@ -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");
Expand Down
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