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Merge pull request #4419 from PhilipFackler/cleanup-bare-kinetic-energy
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Cleanup BareKineticEnergyClass
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@ye-luo
ye-luo authored Jan 28, 2023
2 parents c101a9f + 273d55c commit ad33976
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Showing 2 changed files with 73 additions and 79 deletions.
103 changes: 51 additions & 52 deletions src/QMCHamiltonians/BareKineticEnergy.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -37,30 +37,33 @@ using Return_t = BareKineticEnergy::Return_t;
* Store mass per species and use SameMass to choose the methods.
* if SameMass, probably faster and easy to vectorize but no impact on the performance.
*/
BareKineticEnergy::BareKineticEnergy(ParticleSet& p, TrialWaveFunction& psi) : Ps(p), psi_(psi)
BareKineticEnergy::BareKineticEnergy(ParticleSet& p, TrialWaveFunction& psi) : ps_(p), psi_(psi)
{
setEnergyDomain(KINETIC);
oneBodyQuantumDomain(p);
streaming_kinetic = false;
streaming_kinetic_comp = false;
streaming_momentum = false;
update_mode_.set(OPTIMIZABLE, 1);
SpeciesSet& tspecies(p.getSpeciesSet());
MinusOver2M.resize(tspecies.size());
int massind = tspecies.addAttribute("mass");
SameMass = true;
M = tspecies(massind, 0);
OneOver2M = 0.5 / M;
minus_over_2m_.resize(tspecies.size());
int massind = tspecies.addAttribute("mass");
same_mass_ = true;
particle_mass_ = tspecies(massind, 0);
one_over_2m_ = 0.5 / particle_mass_;
for (int i = 0; i < tspecies.size(); ++i)
{
SameMass &= (std::abs(tspecies(massind, i) - M) < 1e-6);
MinusOver2M[i] = -1.0 / (2.0 * tspecies(massind, i));
same_mass_ &= (std::abs(tspecies(massind, i) - particle_mass_) < 1e-6);
minus_over_2m_[i] = -1.0 / (2.0 * tspecies(massind, i));
}
}

///destructor
BareKineticEnergy::~BareKineticEnergy() = default;

bool BareKineticEnergy::dependsOnWaveFunction() const { return true; }

std::string BareKineticEnergy::getClassName() const { return "BareKineticEnergy"; }

void BareKineticEnergy::resetTargetParticleSet(ParticleSet& p) {}

#if !defined(REMOVE_TRACEMANAGER)
void BareKineticEnergy::contributeParticleQuantities()
{
Expand All @@ -75,19 +78,19 @@ void BareKineticEnergy::checkoutParticleQuantities(TraceManager& tm)
request_.streaming_array("momentum");
if (streaming_particles_)
{
T_sample = tm.checkout_real<1>(name_, Ps);
T_sample_comp = tm.checkout_complex<1>(name_ + "_complex", Ps);
p_sample = tm.checkout_complex<2>("momentum", Ps, DIM);
t_sample_ = tm.checkout_real<1>(name_, ps_);
t_sample_comp_ = tm.checkout_complex<1>(name_ + "_complex", ps_);
p_sample_ = tm.checkout_complex<2>("momentum", ps_, DIM);
}
}

void BareKineticEnergy::deleteParticleQuantities()
{
if (streaming_particles_)
{
delete T_sample;
delete T_sample_comp;
delete p_sample;
delete t_sample_;
delete t_sample_comp_;
delete p_sample_;
}
}
#endif
Expand All @@ -102,26 +105,25 @@ Return_t BareKineticEnergy::evaluate(ParticleSet& P)
}
else
#endif
if (SameMass)
if (same_mass_)
{
//app_log() << "Here" << std::endl;
#ifdef QMC_COMPLEX
value_ = std::real(CplxDot(P.G, P.G) + CplxSum(P.L));
value_ *= -OneOver2M;
value_ *= -one_over_2m_;
#else
value_ = Dot(P.G, P.G) + Sum(P.L);
value_ *= -OneOver2M;
value_ *= -one_over_2m_;
#endif
}
else
{
value_ = 0.0;
for (int i = 0; i < MinusOver2M.size(); ++i)
for (int i = 0; i < minus_over_2m_.size(); ++i)
{
Return_t x = 0.0;
for (int j = P.first(i); j < P.last(i); ++j)
x += laplacian(P.G[j], P.L[j]);
value_ += x * MinusOver2M[i];
value_ += x * minus_over_2m_[i];
}
}
return value_;
Expand Down Expand Up @@ -220,51 +222,50 @@ Return_t BareKineticEnergy::evaluateWithIonDerivs(ParticleSet& P,
iongradpsi_[iat] = psi.evalGradSource(P, ions, iat, iongrad_grad_, iongrad_lapl_);
//conversion from potentially complex to definitely real.
convertToReal(iongradpsi_[iat], iongradpsireal_[iat]);
if (SameMass)
if (same_mass_)
{
for (int iondim = 0; iondim < OHMMS_DIM; iondim++)
{
//These term[24]_ variables exist because I want to do complex math first, and then take the real part at the
//end. Sum() and Dot() perform the needed functions and spit out the real part at the end.
term2_ = P.L * iongradpsi_[iat][iondim];
term4_ = P.G * iongradpsi_[iat][iondim];
pulaytmp_[iat][iondim] = -OneOver2M *
pulaytmp_[iat][iondim] = -one_over_2m_ *
(Sum(iongrad_lapl_[iondim]) + Sum(term2_) + 2.0 * Dot(iongrad_grad_[iondim], P.G) + Dot(P.G, term4_));
}
}
else
{
for (int iondim = 0; iondim < OHMMS_DIM; iondim++)
{
for (int g = 0; g < MinusOver2M.size(); g++)
for (int g = 0; g < minus_over_2m_.size(); g++)
{
for (int iel = P.first(g); iel < P.last(g); iel++)
{
pulaytmp_[iat][iondim] += MinusOver2M[g] *
pulaytmp_[iat][iondim] += minus_over_2m_[g] *
(dlaplacian(P.G[iel], P.L[iel], iongrad_grad_[iondim][iel], iongrad_lapl_[iondim][iel],
iongradpsi_[iat][iondim]));
}
}
}
}
//convert to real.
convertToReal(pulaytmp_[iat], pulaytmpreal_[iat]);
}

if (SameMass)
if (same_mass_)
{
value_ = Dot(P.G, P.G) + Sum(P.L);
value_ *= -OneOver2M;
value_ *= -one_over_2m_;
}
else
{
value_ = 0.0;
for (int i = 0; i < MinusOver2M.size(); ++i)
for (int i = 0; i < minus_over_2m_.size(); ++i)
{
Return_t x = 0.0;
for (int j = P.first(i); j < P.last(i); ++j)
x += laplacian(P.G[j], P.L[j]);
value_ += x * MinusOver2M[i];
value_ += x * minus_over_2m_[i];
}
}
pulaytmpreal_ -= value_ * iongradpsireal_;
Expand Down Expand Up @@ -325,7 +326,7 @@ void BareKineticEnergy::evaluateOneBodyOpMatrix(ParticleSet& P,
for (int iorb = 0; iorb < norbs; iorb++)
{
gradJdotgradPhi[sid][iel - first][iorb] = RealType(2.0) * dot(GradType(G[iel]), grad_M[sid][iel - first][iorb]);
B[sid][iel - first][iorb] += RealType(MinusOver2M[ig]) *
B[sid][iel - first][iorb] += RealType(minus_over_2m_[ig]) *
(lapl_M[sid][iel - first][iorb] + gradJdotgradPhi[sid][iel - first][iorb] +
ValueType(L[iel] + dot(G[iel], G[iel])) * M[sid][iel - first][iorb]);
}
Expand Down Expand Up @@ -417,7 +418,7 @@ void BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(ParticleSet& P,
{
for (int iorb = 0; iorb < norbs; iorb++)
{
Bforce[idim][sid][iel - first][iorb] = RealType(MinusOver2M[ig]) *
Bforce[idim][sid][iel - first][iorb] = RealType(minus_over_2m_[ig]) *
(dlapl[idim][sid][iel - first][iorb] +
RealType(2.0) *
(dot(GradType(G[iel]), dgmat[idim][sid][iel - first][iorb]) +
Expand Down Expand Up @@ -470,7 +471,7 @@ void BareKineticEnergy::mw_evaluatePerParticle(const RefVectorWithLeader<Operato
auto num_species = p_leader.getSpeciesSet().getTotalNum();
t_samp.resize(num_particles);
tcmp_samp.resize(num_particles);
const RealType clambda(-OneOver2M);
const RealType clambda(-one_over_2m_);
auto evaluate_walker_per_particle = [num_particles, name, &t_samp, &tcmp_samp,
clambda](const int walker_index, const BareKineticEnergy& bke,
const ParticleSet& pset,
Expand All @@ -480,7 +481,7 @@ void BareKineticEnergy::mw_evaluatePerParticle(const RefVectorWithLeader<Operato
std::fill(tcmp_samp.begin(), tcmp_samp.end(), 0.0);

std::complex<RealType> t1 = 0.0;
if (bke.SameMass)
if (bke.same_mass_)
for (int i = 0; i < num_particles; i++)
{
t1 = pset.L[i] + dot(pset.G[i], pset.G[i]);
Expand All @@ -491,12 +492,11 @@ void BareKineticEnergy::mw_evaluatePerParticle(const RefVectorWithLeader<Operato
}
else
{
for (int s = 0; s < bke.MinusOver2M.size(); ++s)
for (int s = 0; s < bke.minus_over_2m_.size(); ++s)
{
FullPrecRealType mlambda = bke.MinusOver2M[s];
FullPrecRealType mlambda = bke.minus_over_2m_[s];
for (int i = pset.first(s); i < pset.last(s); ++i)
{
//t1 = mlambda*( pset.L[i] + dot(pset.G[i],pset.G[i]) );
t1 = pset.L[i] + dot(pset.G[i], pset.G[i]);
t1 *= mlambda;
t_samp[i] = real(t1);
Expand Down Expand Up @@ -532,13 +532,13 @@ void BareKineticEnergy::mw_evaluatePerParticleWithToperator(
#if !defined(REMOVE_TRACEMANAGER)
Return_t BareKineticEnergy::evaluate_sp(ParticleSet& P)
{
Array<RealType, 1>& T_samp = *T_sample;
Array<std::complex<RealType>, 1>& T_samp_comp = *T_sample_comp;
Array<std::complex<RealType>, 2>& p_samp = *p_sample;
Array<RealType, 1>& T_samp = *t_sample_;
Array<std::complex<RealType>, 1>& T_samp_comp = *t_sample_comp_;
Array<std::complex<RealType>, 2>& p_samp = *p_sample_;
std::complex<RealType> t1 = 0.0;
const RealType clambda(-OneOver2M);
const RealType clambda(-one_over_2m_);
value_ = 0.0;
if (SameMass)
if (same_mass_)
{
for (int i = 0; i < P.getTotalNum(); i++)
{
Expand All @@ -553,12 +553,11 @@ Return_t BareKineticEnergy::evaluate_sp(ParticleSet& P)
}
else
{
for (int s = 0; s < MinusOver2M.size(); ++s)
for (int s = 0; s < minus_over_2m_.size(); ++s)
{
FullPrecRealType mlambda = MinusOver2M[s];
FullPrecRealType mlambda = minus_over_2m_[s];
for (int i = P.first(s); i < P.last(s); ++i)
{
//t1 = mlambda*( P.L[i] + dot(P.G[i],P.G[i]) );
t1 = P.L[i] + dot(P.G[i], P.G[i]);
t1 *= mlambda;
T_samp(i) = real(t1);
Expand Down Expand Up @@ -595,20 +594,20 @@ Return_t BareKineticEnergy::evaluate_sp(ParticleSet& P)

Return_t BareKineticEnergy::evaluate_orig(ParticleSet& P)
{
if (SameMass)
if (same_mass_)
{
value_ = Dot(P.G, P.G) + Sum(P.L);
value_ *= -OneOver2M;
value_ *= -one_over_2m_;
}
else
{
value_ = 0.0;
for (int i = 0; i < MinusOver2M.size(); ++i)
for (int i = 0; i < minus_over_2m_.size(); ++i)
{
Return_t x = 0.0;
for (int j = P.first(i); j < P.last(i); ++j)
x += laplacian(P.G[j], P.L[j]);
value_ += x * MinusOver2M[i];
value_ += x * minus_over_2m_[i];
}
}
return value_;
Expand Down Expand Up @@ -642,7 +641,7 @@ void BareKineticEnergy::addEnergy(MCWalkerConfiguration& W, std::vector<RealType
for (int iw = 0; iw < walkers.size(); iw++)
{
Walker_t& w = *(walkers[iw]);
RealType KE = -OneOver2M * (Dot(w.G, w.G) + Sum(w.L));
RealType KE = -one_over_2m_ * (Dot(w.G, w.G) + Sum(w.L));
w.getPropertyBase()[WP::NUMPROPERTIES + my_index_] = KE;
LocalEnergy[iw] += KE;
}
Expand Down
49 changes: 22 additions & 27 deletions src/QMCHamiltonians/BareKineticEnergy.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -43,30 +43,6 @@ namespace qmcplusplus
class BareKineticEnergy : public OperatorBase
{
public:
///true, if all the species have the same mass
bool SameMass;
///mass of the particle
FullPrecRealType M;
///\f$ 1/(2 m^*) \f$
FullPrecRealType OneOver2M;
///MinusOver2M[i] = \f$ -1/2m[i]\f$ for the ith species
std::vector<FullPrecRealType> MinusOver2M;

ParticleSet::ParticleGradient Gtmp;
ParticleSet::ParticleLaplacian Ltmp;

///single particle trace samples
bool streaming_kinetic;
bool streaming_kinetic_comp;
bool streaming_momentum;

#if !defined(REMOVE_TRACEMANAGER)
Array<TraceReal, 1>* T_sample;
Array<TraceComp, 1>* T_sample_comp;
Array<TraceComp, 2>* p_sample;
#endif
ParticleSet& Ps;

/** constructor with particleset
* @param target particleset
*
Expand All @@ -77,9 +53,9 @@ class BareKineticEnergy : public OperatorBase
///destructor
~BareKineticEnergy() override;

bool dependsOnWaveFunction() const override { return true; }
std::string getClassName() const override { return "BareKineticEnergy"; }
void resetTargetParticleSet(ParticleSet& P) override {}
bool dependsOnWaveFunction() const override;
std::string getClassName() const override;
void resetTargetParticleSet(ParticleSet& p) override;

#if !defined(REMOVE_TRACEMANAGER)
void contributeParticleQuantities() override;
Expand Down Expand Up @@ -198,6 +174,25 @@ class BareKineticEnergy : public OperatorBase
Vector<std::complex<RealType>> tcmp_samples;
};

///true, if all the species have the same mass
bool same_mass_;

///mass of the particle
FullPrecRealType particle_mass_;

///\f$ 1/(2 m^*) \f$
FullPrecRealType one_over_2m_;
///minus_over_2m_[i] = \f$ -1/2m[i]\f$ for the ith species
std::vector<FullPrecRealType> minus_over_2m_;

#if !defined(REMOVE_TRACEMANAGER)
Array<TraceReal, 1>* t_sample_;
Array<TraceComp, 1>* t_sample_comp_;
Array<TraceComp, 2>* p_sample_;
#endif

ParticleSet& ps_;

ResourceHandle<MultiWalkerResource> mw_res_;

TrialWaveFunction& psi_;
Expand Down

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