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Merge pull request #4402 from markdewing/eval_derivs
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Evaluate parameter derivatives for NLPP
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@ye-luo
ye-luo authored Jan 26, 2023
2 parents d574bad + f8930df commit 18fefe7
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Showing 12 changed files with 320 additions and 8 deletions.
57 changes: 54 additions & 3 deletions src/QMCHamiltonians/tests/test_RotatedSPOs_NLPP.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,7 @@ namespace qmcplusplus
// Copied and extended from QMCWaveFunctions/tests/test_RotatedSPOs.cpp


TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
void test_hcpBe_rotation(bool use_single_det, bool use_nlpp_batched)
{
using RealType = QMCTraits::RealType;

Expand Down Expand Up @@ -104,7 +104,7 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
WaveFunctionPool wp(pp, c);
REQUIRE(wp.empty() == true);

const char* wf_input = R"(
const char* wf_input_multi_det = R"(
<wavefunction name="psi0" target="e">
<sposet_builder type="bspline" href="hcpBe.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10" meshfactor="1.0" precision="double" truncate="no" save_coefs="no">
<sposet type="bspline" name="spo_up" size="2" spindataset="0" optimize="yes">
Expand All @@ -121,6 +121,30 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
</determinantset>
</wavefunction>)";

const char* wf_input_single_det = R"(
<wavefunction name="psi0" target="e">
<sposet_builder type="bspline" href="hcpBe.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10" meshfactor="1.0" precision="double" truncate="no" save_coefs="no">
<sposet type="bspline" name="spo_up" size="2" spindataset="0" optimize="yes">
</sposet>
<sposet type="bspline" name="spo_down" size="2" spindataset="0" optimize="yes">
</sposet>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="spo_up" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
<determinant id="spo_down" size="1">
<occupation mode="ground" spindataset="0"/>
</determinant>
</slaterdeterminant>
</determinantset>
</wavefunction>)";

const char* wf_input = wf_input_multi_det;
if (use_single_det)
wf_input = wf_input_single_det;

Libxml2Document doc;
bool okay = doc.parseFromString(wf_input);
REQUIRE(okay);
Expand All @@ -134,13 +158,23 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")


// Note the pbc="no" setting to turn off long-range summation.
const char* ham_input = R"(
const char* ham_input_nlpp_nonbatched = R"(
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched" pbc="no">
<pseudo elementType="Be" href="Be.BFD.xml" nrule="2" disable_randomize_grid="yes"/>
</pairpot>
</hamiltonian>)";

const char* ham_input_nlpp_batched = R"(
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml" algorithm="batched" pbc="no">
<pseudo elementType="Be" href="Be.BFD.xml" nrule="2" disable_randomize_grid="yes"/>
</pairpot>
</hamiltonian>)";

const char* ham_input = ham_input_nlpp_nonbatched;
if (use_nlpp_batched)
ham_input = ham_input_nlpp_batched;

HamiltonianFactory hf("h0", elec, pp.getPool(), wp.getPool(), c);

Expand Down Expand Up @@ -240,4 +274,21 @@ TEST_CASE("RotatedSPOs SplineR2R hcpBe values multi det", "[wavefunction]")
CHECK(dhpsi_over_psi_list2[0][1] == Approx(dhpsioverpsi2[1]));
}

TEST_CASE("RotatedSPOs SplineR2R hcpBe values", "[wavefunction]")
{
SECTION("nlpp non-batched")
{
bool use_single_det = GENERATE(true, false);
bool use_nlpp_batched = false;
test_hcpBe_rotation(use_single_det, use_nlpp_batched);
}

SECTION("nlpp batched")
{
bool use_single_det = true;
bool use_nlpp_batched = true;
test_hcpBe_rotation(use_single_det, use_nlpp_batched);
}
}

} // namespace qmcplusplus
20 changes: 20 additions & 0 deletions src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp
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Expand Up @@ -456,6 +456,18 @@ void DiracDeterminant<DU_TYPE>::mw_evaluateRatios(const RefVectorWithLeader<Wave
}
}

template<typename DU_TYPE>
void DiracDeterminant<DU_TYPE>::evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios)
{
const int WorkingIndex = VP.refPtcl - FirstIndex;
assert(WorkingIndex >= 0);
std::copy_n(psiM[WorkingIndex], invRow.size(), invRow.data());
Phi->evaluateDerivRatios(VP, optvars, psiV, invRow, ratios, dratios, FirstIndex, LastIndex);
}

template<typename DU_TYPE>
void DiracDeterminant<DU_TYPE>::evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& ratios)
{
Expand Down Expand Up @@ -673,6 +685,14 @@ void DiracDeterminant<DU_TYPE>::evaluateDerivatives(ParticleSet& P,
Phi->evaluateDerivatives(P, active, dlogpsi, dhpsioverpsi, FirstIndex, LastIndex);
}

template<typename DU_TYPE>
void DiracDeterminant<DU_TYPE>::evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& active,
Vector<ValueType>& dlogpsi)
{
Phi->evaluateDerivativesWF(P, active, dlogpsi, FirstIndex, LastIndex);
}

template<typename DU_TYPE>
std::unique_ptr<DiracDeterminantBase> DiracDeterminant<DU_TYPE>::makeCopy(std::unique_ptr<SPOSet>&& spo) const
{
Expand Down
9 changes: 9 additions & 0 deletions src/QMCWaveFunctions/Fermion/DiracDeterminant.h
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Expand Up @@ -77,6 +77,10 @@ class DiracDeterminant : public DiracDeterminantBase
Vector<ValueType>& dlogpsi,
Vector<ValueType>& dhpsioverpsi) override;

void evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi) override;

void registerData(ParticleSet& P, WFBufferType& buf) override;

void updateAfterSweep(const ParticleSet& P, ParticleSet::ParticleGradient& G, ParticleSet::ParticleLaplacian& L);
Expand Down Expand Up @@ -109,6 +113,11 @@ class DiracDeterminant : public DiracDeterminantBase
const RefVectorWithLeader<const VirtualParticleSet>& vp_list,
std::vector<std::vector<ValueType>>& ratios) const override;

void evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios) override;

PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) override;

PsiValueType ratioGradWithSpin(ParticleSet& P, int iat, GradType& grad_iat, ComplexType& spingrad) final;
Expand Down
21 changes: 20 additions & 1 deletion src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.cpp
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Expand Up @@ -815,6 +815,18 @@ void DiracDeterminantBatched<DET_ENGINE>::mw_evaluateRatios(
}
}

template<typename DET_ENGINE>
void DiracDeterminantBatched<DET_ENGINE>::evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios)
{
const int WorkingIndex = VP.refPtcl - FirstIndex;
assert(WorkingIndex >= 0);
std::copy_n(det_engine_.get_psiMinv()[WorkingIndex], d2psiV.size(), d2psiV.data());
Phi->evaluateDerivRatios(VP, optvars, psiV_host_view, d2psiV_host_view, ratios, dratios, FirstIndex, LastIndex);
}

template<typename DET_ENGINE>
void DiracDeterminantBatched<DET_ENGINE>::evaluateRatiosAlltoOne(ParticleSet& P, std::vector<Value>& ratios)
{
Expand All @@ -827,7 +839,6 @@ void DiracDeterminantBatched<DET_ENGINE>::evaluateRatiosAlltoOne(ParticleSet& P,
ratios[FirstIndex + i] = simd::dot(psiMinv[i], psiV.data(), NumOrbitals);
}


template<typename DET_ENGINE>
void DiracDeterminantBatched<DET_ENGINE>::resizeScratchObjectsForIonDerivs()
{
Expand Down Expand Up @@ -1108,6 +1119,14 @@ void DiracDeterminantBatched<DET_ENGINE>::evaluateDerivatives(ParticleSet& P,
Phi->evaluateDerivatives(P, active, dlogpsi, dhpsioverpsi, FirstIndex, LastIndex);
}

template<typename DET_ENGINE>
void DiracDeterminantBatched<DET_ENGINE>::evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& active,
Vector<ValueType>& dlogpsi)
{
Phi->evaluateDerivativesWF(P, active, dlogpsi, FirstIndex, LastIndex);
}

template<typename DET_ENGINE>
void DiracDeterminantBatched<DET_ENGINE>::registerTWFFastDerivWrapper(const ParticleSet& P,
TWFFastDerivWrapper& twf) const
Expand Down
9 changes: 9 additions & 0 deletions src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.h
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Original file line number Diff line number Diff line change
Expand Up @@ -103,6 +103,10 @@ class DiracDeterminantBatched : public DiracDeterminantBase
Vector<Value>& dlogpsi,
Vector<Value>& dhpsioverpsi) override;

void evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi) override;

void registerData(ParticleSet& P, WFBufferType& buf) override;

LogValue updateBuffer(ParticleSet& P, WFBufferType& buf, bool fromscratch = false) override;
Expand All @@ -128,6 +132,11 @@ class DiracDeterminantBatched : public DiracDeterminantBase
const RefVectorWithLeader<const VirtualParticleSet>& vp_list,
std::vector<std::vector<Value>>& ratios) const override;

void evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios) override;

PsiValue ratioGrad(ParticleSet& P, int iat, Grad& grad_iat) override;

void mw_ratioGrad(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
Expand Down
8 changes: 8 additions & 0 deletions src/QMCWaveFunctions/Fermion/SlaterDet.cpp
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Expand Up @@ -88,6 +88,14 @@ void SlaterDet::evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& r
Dets[i]->evaluateRatiosAlltoOne(P, ratios);
}

void SlaterDet::evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios)
{
return Dets[getDetID(VP.refPtcl)]->evaluateDerivRatios(VP, optvars, ratios, dratios);
}

SlaterDet::LogValueType SlaterDet::evaluateLog(const ParticleSet& P,
ParticleSet::ParticleGradient& G,
ParticleSet::ParticleLaplacian& L)
Expand Down
5 changes: 5 additions & 0 deletions src/QMCWaveFunctions/Fermion/SlaterDet.h
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Original file line number Diff line number Diff line change
Expand Up @@ -109,6 +109,11 @@ class SlaterDet : public WaveFunctionComponent
return Dets[getDetID(VP.refPtcl)]->evaluateRatios(VP, ratios);
}

void evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios) override;

inline void mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
const RefVectorWithLeader<const VirtualParticleSet>& vp_list,
std::vector<std::vector<ValueType>>& ratios) const override
Expand Down
131 changes: 128 additions & 3 deletions src/QMCWaveFunctions/RotatedSPOs.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -306,6 +306,131 @@ void RotatedSPOs::log_antisym_matrix(ValueMatrix& mat)
}
}

void RotatedSPOs::evaluateDerivRatios(const VirtualParticleSet& VP,
const opt_variables_type& optvars,
ValueVector& psi,
const ValueVector& psiinv,
std::vector<ValueType>& ratios,
Matrix<ValueType>& dratios,
int FirstIndex,
int LastIndex)
{
Phi->evaluateDetRatios(VP, psi, psiinv, ratios);

const size_t nel = LastIndex - FirstIndex;
const size_t nmo = Phi->getOrbitalSetSize();

psiM_inv.resize(nel, nel);
psiM_all.resize(nel, nmo);
dpsiM_all.resize(nel, nmo);
d2psiM_all.resize(nel, nmo);

psiM_inv = 0;
psiM_all = 0;
dpsiM_all = 0;
d2psiM_all = 0;

const ParticleSet& P = VP.getRefPS();
int iel = VP.refPtcl;

Phi->evaluate_notranspose(P, FirstIndex, LastIndex, psiM_all, dpsiM_all, d2psiM_all);

for (int i = 0; i < nel; i++)
for (int j = 0; j < nel; j++)
psiM_inv(i, j) = psiM_all(i, j);

Invert(psiM_inv.data(), nel, nel);

const ValueType* const A(psiM_all.data());
const ValueType* const Ainv(psiM_inv.data());
SPOSet::ValueMatrix T_orig;
T_orig.resize(nel, nmo);

BLAS::gemm('N', 'N', nmo, nel, nel, ValueType(1.0), A, nmo, Ainv, nel, ValueType(0.0), T_orig.data(), nmo);

SPOSet::ValueMatrix T;
T.resize(nel, nmo);

ValueVector tmp_psi;
tmp_psi.resize(nmo);

for (int iat = 0; iat < VP.getTotalNum(); iat++)
{
Phi->evaluateValue(VP, iat, tmp_psi);

for (int j = 0; j < nmo; j++)
psiM_all(iel - FirstIndex, j) = tmp_psi[j];

for (int i = 0; i < nel; i++)
for (int j = 0; j < nel; j++)
psiM_inv(i, j) = psiM_all(i, j);

Invert(psiM_inv.data(), nel, nel);

const ValueType* const A(psiM_all.data());
const ValueType* const Ainv(psiM_inv.data());

// The matrix A is rectangular. Ainv is the inverse of the square part of the matrix.
// The multiply of Ainv and the square part of A is just the identity.
// This multiply could be reduced to Ainv and the non-square part of A.
BLAS::gemm('N', 'N', nmo, nel, nel, ValueType(1.0), A, nmo, Ainv, nel, ValueType(0.0), T.data(), nmo);

for (int i = 0; i < m_act_rot_inds.size(); i++)
{
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dratios(iat, kk) = T(p, q) - T_orig(p, q); // dratio size is (nknot, num_vars)
}
}
}

void RotatedSPOs::evaluateDerivativesWF(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
int FirstIndex,
int LastIndex)
{
const size_t nel = LastIndex - FirstIndex;
const size_t nmo = Phi->getOrbitalSetSize();

//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~PART1

psiM_inv.resize(nel, nel);
psiM_all.resize(nel, nmo);
dpsiM_all.resize(nel, nmo);
d2psiM_all.resize(nel, nmo);

psiM_inv = 0;
psiM_all = 0;
dpsiM_all = 0;
d2psiM_all = 0;

Phi->evaluate_notranspose(P, FirstIndex, LastIndex, psiM_all, dpsiM_all, d2psiM_all);

for (int i = 0; i < nel; i++)
for (int j = 0; j < nel; j++)
psiM_inv(i, j) = psiM_all(i, j);

Invert(psiM_inv.data(), nel, nel);

//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~PART2
const ValueType* const A(psiM_all.data());
const ValueType* const Ainv(psiM_inv.data());
SPOSet::ValueMatrix T;
T.resize(nel, nmo);

BLAS::gemm('N', 'N', nmo, nel, nel, ValueType(1.0), A, nmo, Ainv, nel, ValueType(0.0), T.data(), nmo);

for (int i = 0; i < m_act_rot_inds.size(); i++)
{
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dlogpsi[kk] = T(p, q);
}
}

void RotatedSPOs::evaluateDerivatives(ParticleSet& P,
const opt_variables_type& optvars,
Vector<ValueType>& dlogpsi,
Expand Down Expand Up @@ -401,9 +526,9 @@ void RotatedSPOs::evaluateDerivatives(ParticleSet& P,

for (int i = 0; i < m_act_rot_inds.size(); i++)
{
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dlogpsi[kk] = T(p, q);
dhpsioverpsi[kk] = ValueType(-0.5) * Y4(p, q);
}
Expand Down
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