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Make SPOSet a class template #4685

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Make SPOSet a class template #4685

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61a46ce
Make SPOSet a template.
ye-luo Jul 24, 2023
ebeede7
Rename SPOSetT and connect the rest.
ye-luo Nov 9, 2023
3c7c2c5
Fix compilation
ye-luo Nov 9, 2023
f38d156
Port FakeSPOSet to SPOSetT
ye-luo Nov 9, 2023
778cbcf
Use explicit template types.
ye-luo Nov 9, 2023
98f57f4
Avoid QTFull.
ye-luo Nov 9, 2023
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3 changes: 1 addition & 2 deletions src/Configuration.h
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Expand Up @@ -50,8 +50,7 @@ struct QMCTraits
{
enum
{
DIM = OHMMS_DIM,
DIM_VGL = OHMMS_DIM + 2 // Value(1) + Gradients(OHMMS_DIM) + Laplacian(1)
DIM = OHMMS_DIM
};
using QTBase = QMCTypes<OHMMS_PRECISION, DIM>;
using QTFull = QMCTypes<OHMMS_PRECISION_FULL, DIM>;
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2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/BsplineFactory/SplineR2R.cpp
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Expand Up @@ -136,7 +136,7 @@ void SplineR2R<ST>::applyRotation(const ValueMatrix& rot_mat, bool use_stored_co
for (IndexType j = 0; j < OrbitalSetSize; j++)
{
const auto cur_elem = Nsplines * i + j;
FullPrecValueType newval{0.};
FullPrecValue newval{0.};
for (IndexType k = 0; k < OrbitalSetSize; k++)
{
const auto index = i * Nsplines + k;
Expand Down
6 changes: 3 additions & 3 deletions src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.cpp
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Expand Up @@ -341,7 +341,7 @@ void DiracDeterminantBatched<DET_ENGINE>::mw_ratioGrad(const RefVectorWithLeader

auto psiMinv_row_dev_ptr_list = DET_ENGINE::mw_getInvRow(engine_list, WorkingIndex, !Phi->isOMPoffload());

phi_vgl_v.resize(DIM_VGL, wfc_list.size(), NumOrbitals);
phi_vgl_v.resize(SPOSet::DIM_VGL, wfc_list.size(), NumOrbitals);
ratios_local.resize(wfc_list.size());
grad_new_local.resize(wfc_list.size());

Expand Down Expand Up @@ -391,7 +391,7 @@ void DiracDeterminantBatched<DET_ENGINE>::mw_ratioGradWithSpin(

auto psiMinv_row_dev_ptr_list = DET_ENGINE::mw_getInvRow(engine_list, WorkingIndex, !Phi->isOMPoffload());

phi_vgl_v.resize(DIM_VGL, wfc_list.size(), NumOrbitals);
phi_vgl_v.resize(SPOSet::DIM_VGL, wfc_list.size(), NumOrbitals);
ratios_local.resize(wfc_list.size());
grad_new_local.resize(wfc_list.size());
spingrad_new_local.resize(wfc_list.size());
Expand Down Expand Up @@ -784,7 +784,7 @@ void DiracDeterminantBatched<DET_ENGINE>::mw_calcRatio(const RefVectorWithLeader

auto psiMinv_row_dev_ptr_list = DET_ENGINE::mw_getInvRow(engine_list, WorkingIndex, !Phi->isOMPoffload());

phi_vgl_v.resize(DIM_VGL, wfc_list.size(), NumOrbitals);
phi_vgl_v.resize(SPOSet::DIM_VGL, wfc_list.size(), NumOrbitals);
ratios_local.resize(wfc_list.size());
grad_new_local.resize(wfc_list.size());

Expand Down
5 changes: 4 additions & 1 deletion src/QMCWaveFunctions/Fermion/SlaterDetBuilder.h
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Expand Up @@ -28,7 +28,10 @@ class BackflowTransformation;
class DiracDeterminantBase;
class MultiSlaterDetTableMethod;
struct CSFData;
class SPOSet;

template<typename VALUE>
class SPOSetT;
using SPOSet = SPOSetT<QMCTraits::QTBase::ValueType>;
class SPOSetBuilder;
class SPOSetBuilderFactory;
struct ci_configuration;
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2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/RotatedSPOs.cpp
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Expand Up @@ -957,7 +957,7 @@ void RotatedSPOs::evaluateDerivatives(ParticleSet& P,
void RotatedSPOs::evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
const QTFull::ValueType& psiCurrent,
const FullPrecValue& psiCurrent,
const std::vector<ValueType>& Coeff,
const std::vector<size_t>& C2node_up,
const std::vector<size_t>& C2node_dn,
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/RotatedSPOs.h
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Expand Up @@ -178,7 +178,7 @@ class RotatedSPOs : public SPOSet, public OptimizableObject
void evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
const QTFull::ValueType& psiCurrent,
const FullPrecValue& psiCurrent,
const std::vector<ValueType>& Coeff,
const std::vector<size_t>& C2node_up,
const std::vector<size_t>& C2node_dn,
Expand Down
419 changes: 231 additions & 188 deletions src/QMCWaveFunctions/SPOSet.cpp
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172 changes: 99 additions & 73 deletions src/QMCWaveFunctions/SPOSet.h
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41 changes: 30 additions & 11 deletions src/QMCWaveFunctions/tests/FakeSPO.cpp
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Expand Up @@ -15,7 +15,8 @@
namespace qmcplusplus
{

FakeSPO::FakeSPO() : SPOSet("one_FakeSPO")
template<typename VALUE>
FakeSPO<VALUE>::FakeSPO() : SPOSet("one_FakeSPO")
{
a.resize(3, 3);

Expand Down Expand Up @@ -78,11 +79,20 @@ FakeSPO::FakeSPO() : SPOSet("one_FakeSPO")
gv[3] = TinyVector<ValueType, DIM>(0.4, 0.3, 0.1);
}

std::unique_ptr<SPOSet> FakeSPO::makeClone() const { return std::make_unique<FakeSPO>(*this); }
template<typename VALUE>
std::unique_ptr<SPOSetT<VALUE>> FakeSPO<VALUE>::makeClone() const
{
return std::make_unique<FakeSPO>(*this);
}

void FakeSPO::setOrbitalSetSize(int norbs) { OrbitalSetSize = norbs; }
template<typename VALUE>
void FakeSPO<VALUE>::setOrbitalSetSize(int norbs)
{
OrbitalSetSize = norbs;
}

void FakeSPO::evaluateValue(const ParticleSet& P, int iat, ValueVector& psi)
template<typename VALUE>
void FakeSPO<VALUE>::evaluateValue(const ParticleSet& P, int iat, ValueVector& psi)
{
if (iat < 0)
for (int i = 0; i < psi.size(); i++)
Expand All @@ -95,7 +105,8 @@ void FakeSPO::evaluateValue(const ParticleSet& P, int iat, ValueVector& psi)
psi[i] = a2(iat, i);
}

void FakeSPO::evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi)
template<typename VALUE>
void FakeSPO<VALUE>::evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi)
{
if (OrbitalSetSize == 3)
{
Expand All @@ -115,12 +126,13 @@ void FakeSPO::evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradV
}
}

void FakeSPO::evaluate_notranspose(const ParticleSet& P,
int first,
int last,
ValueMatrix& logdet,
GradMatrix& dlogdet,
ValueMatrix& d2logdet)
template<typename VALUE>
void FakeSPO<VALUE>::evaluate_notranspose(const ParticleSet& P,
int first,
int last,
ValueMatrix& logdet,
GradMatrix& dlogdet,
ValueMatrix& d2logdet)
{
if (OrbitalSetSize == 3)
{
Expand All @@ -142,4 +154,11 @@ void FakeSPO::evaluate_notranspose(const ParticleSet& P,
}
}

#if !defined(MIXED_PRECISION)
template class FakeSPO<double>;
template class FakeSPO<std::complex<double>>;
#endif
template class FakeSPO<float>;
template class FakeSPO<std::complex<float>>;

} // namespace qmcplusplus
27 changes: 25 additions & 2 deletions src/QMCWaveFunctions/tests/FakeSPO.h
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Expand Up @@ -18,15 +18,28 @@
namespace qmcplusplus
{

class FakeSPO : public SPOSet
template<typename VALUE>
class FakeSPO : public SPOSetT<VALUE>
{
public:
enum
{
DIM = OHMMS_DIM,
};
using SPOSet = SPOSetT<VALUE>;
using ValueType = typename SPOSet::ValueType;
using GradType = typename SPOSet::GradType;
using ValueVector = typename SPOSet::ValueVector;
using GradVector = typename SPOSet::GradVector;
using ValueMatrix = typename SPOSet::ValueMatrix;
using GradMatrix = typename SPOSet::GradMatrix;

Matrix<ValueType> a;
Matrix<ValueType> a2;
Vector<ValueType> v;
Matrix<ValueType> v2;

SPOSet::GradVector gv;
GradVector gv;

FakeSPO();
~FakeSPO() override {}
Expand All @@ -47,7 +60,17 @@ class FakeSPO : public SPOSet
ValueMatrix& logdet,
GradMatrix& dlogdet,
ValueMatrix& d2logdet) override;

private:
using SPOSet::OrbitalSetSize;
};

#if !defined(MIXED_PRECISION)
extern template class FakeSPO<double>;
extern template class FakeSPO<std::complex<double>>;
#endif
extern template class FakeSPO<float>;
extern template class FakeSPO<std::complex<float>>;

} // namespace qmcplusplus
#endif
12 changes: 6 additions & 6 deletions src/QMCWaveFunctions/tests/test_DiracDeterminant.cpp
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Expand Up @@ -51,11 +51,11 @@ void check_matrix(Matrix<T1>& a, Matrix<T2>& b)
template<typename DET>
void test_DiracDeterminant_first(const DetMatInvertor inverter_kind)
{
auto spo_init = std::make_unique<FakeSPO>();
auto spo_init = std::make_unique<FakeSPO<ValueType>>();
const int norb = 3;
spo_init->setOrbitalSetSize(norb);
DET ddb(std::move(spo_init), 0, norb, 1, inverter_kind);
auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());

// occurs in call to registerData
ddb.dpsiV.resize(norb);
Expand Down Expand Up @@ -159,11 +159,11 @@ TEST_CASE("DiracDeterminant_first", "[wavefunction][fermion]")
template<typename DET>
void test_DiracDeterminant_second(const DetMatInvertor inverter_kind)
{
auto spo_init = std::make_unique<FakeSPO>();
auto spo_init = std::make_unique<FakeSPO<ValueType>>();
const int norb = 4;
spo_init->setOrbitalSetSize(norb);
DET ddb(std::move(spo_init), 0, norb, 1, inverter_kind);
auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());

// occurs in call to registerData
ddb.dpsiV.resize(norb);
Expand Down Expand Up @@ -300,12 +300,12 @@ TEST_CASE("DiracDeterminant_second", "[wavefunction][fermion]")
template<typename DET>
void test_DiracDeterminant_delayed_update(const DetMatInvertor inverter_kind)
{
auto spo_init = std::make_unique<FakeSPO>();
auto spo_init = std::make_unique<FakeSPO<ValueType>>();
const int norb = 4;
spo_init->setOrbitalSetSize(norb);
// maximum delay 2
DET ddc(std::move(spo_init), 0, norb, 2, inverter_kind);
auto spo = dynamic_cast<FakeSPO*>(ddc.getPhi());
auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddc.getPhi());

// occurs in call to registerData
ddc.dpsiV.resize(norb);
Expand Down
12 changes: 6 additions & 6 deletions src/QMCWaveFunctions/tests/test_DiracDeterminantBatched.cpp
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Expand Up @@ -37,11 +37,11 @@ template<class DET_ENGINE>
void test_DiracDeterminantBatched_first()
{
using DetType = DiracDeterminantBatched<DET_ENGINE>;
auto spo_init = std::make_unique<FakeSPO>();
auto spo_init = std::make_unique<FakeSPO<ValueType>>();
const int norb = 3;
spo_init->setOrbitalSetSize(norb);
DetType ddb(std::move(spo_init), 0, norb);
auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());

// occurs in call to registerData
ddb.dpsiV.resize(norb);
Expand Down Expand Up @@ -141,11 +141,11 @@ template<class DET_ENGINE>
void test_DiracDeterminantBatched_second()
{
using DetType = DiracDeterminantBatched<DET_ENGINE>;
auto spo_init = std::make_unique<FakeSPO>();
auto spo_init = std::make_unique<FakeSPO<ValueType>>();
const int norb = 4;
spo_init->setOrbitalSetSize(norb);
DetType ddb(std::move(spo_init), 0, norb);
auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());

// occurs in call to registerData
ddb.dpsiV.resize(norb);
Expand Down Expand Up @@ -277,11 +277,11 @@ template<class DET_ENGINE>
void test_DiracDeterminantBatched_delayed_update(int delay_rank, DetMatInvertor matrix_inverter_kind)
{
using DetType = DiracDeterminantBatched<DET_ENGINE>;
auto spo_init = std::make_unique<FakeSPO>();
auto spo_init = std::make_unique<FakeSPO<ValueType>>();
const int norb = 4;
spo_init->setOrbitalSetSize(norb);
DetType ddc(std::move(spo_init), 0, norb, delay_rank, matrix_inverter_kind);
auto spo = dynamic_cast<FakeSPO*>(ddc.getPhi());
auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddc.getPhi());

// occurs in call to registerData
ddc.dpsiV.resize(norb);
Expand Down
11 changes: 6 additions & 5 deletions src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp
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Expand Up @@ -644,15 +644,16 @@ TEST_CASE("RotatedSPOs construct delta matrix", "[wavefunction]")

namespace testing
{
opt_variables_type& getMyVars(SPOSet& rot) { return rot.myVars; }
template<typename Value>
opt_variables_type& getMyVars(SPOSetT<Value>& rot) { return rot.myVars; }
opt_variables_type& getMyVarsFull(RotatedSPOs& rot) { return rot.myVarsFull; }
std::vector<std::vector<QMCTraits::RealType>>& getHistoryParams(RotatedSPOs& rot) { return rot.history_params_; }
} // namespace testing

// Test using global rotation
TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
{
auto fake_spo = std::make_unique<FakeSPO>();
auto fake_spo = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
fake_spo->setOrbitalSetSize(4);
RotatedSPOs rot("fake_rot", std::move(fake_spo));
int nel = 2;
Expand All @@ -673,7 +674,7 @@ TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
rot.writeVariationalParameters(hout);
}

auto fake_spo2 = std::make_unique<FakeSPO>();
auto fake_spo2 = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
fake_spo2->setOrbitalSetSize(4);

RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
Expand Down Expand Up @@ -704,7 +705,7 @@ TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
// Test using history list.
TEST_CASE("RotatedSPOs read and write parameters history", "[wavefunction]")
{
auto fake_spo = std::make_unique<FakeSPO>();
auto fake_spo = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
fake_spo->setOrbitalSetSize(4);
RotatedSPOs rot("fake_rot", std::move(fake_spo));
rot.set_use_global_rotation(false);
Expand All @@ -726,7 +727,7 @@ TEST_CASE("RotatedSPOs read and write parameters history", "[wavefunction]")
rot.writeVariationalParameters(hout);
}

auto fake_spo2 = std::make_unique<FakeSPO>();
auto fake_spo2 = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
fake_spo2->setOrbitalSetSize(4);

RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/tests/test_einset.cpp
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Expand Up @@ -441,7 +441,7 @@ TEST_CASE("Einspline SPO from HDF diamond_2x1x1 5 electrons", "[wavefunction]")
std::vector<const SPOSet::ValueType*> inv_row_ptr(nw, inv_row.device_data());

SPOSet::OffloadMWVGLArray phi_vgl_v;
phi_vgl_v.resize(QMCTraits::DIM_VGL, nw, 5);
phi_vgl_v.resize(SPOSet::DIM_VGL, nw, 5);
spo->mw_evaluateVGLandDetRatioGrads(spo_list, p_list, 0, inv_row_ptr, phi_vgl_v, ratio_v, grads_v);
#if !defined(QMC_COMPLEX)
CHECK(std::real(ratio_v[0]) == Approx(0.2365307168));
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/tests/test_einset_NiO_a16.cpp
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Expand Up @@ -242,7 +242,7 @@ TEST_CASE("Einspline SPO from HDF NiO a16 97 electrons", "[wavefunction]")
std::vector<const SPOSet::ValueType*> inv_row_ptr(nw, inv_row.device_data());

SPOSet::OffloadMWVGLArray phi_vgl_v;
phi_vgl_v.resize(QMCTraits::DIM_VGL, nw, 5);
phi_vgl_v.resize(SPOSet::DIM_VGL, nw, 5);
spo->mw_evaluateVGLandDetRatioGrads(spo_list, p_list, 0, inv_row_ptr, phi_vgl_v, ratio_v, grads_v);
phi_vgl_v.updateFrom();
#if !defined(QMC_COMPLEX)
Expand Down