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Merge pull request #1643 from markdewing/cusp_omp2
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Add OMP parallelization for cusp correction
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@PDoakORNL
PDoakORNL authored Jun 19, 2019
2 parents 9fc0005 + 09910d4 commit ede0ab1
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Showing 2 changed files with 63 additions and 21 deletions.
74 changes: 58 additions & 16 deletions src/QMCWaveFunctions/lcao/CuspCorrectionConstruction.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,11 @@ void applyCuspCorrection(const Matrix<CuspCorrectionParameters>& info,
{
typedef QMCTraits::RealType RealType;

NewTimer* cuspApplyTimer =
TimerManager.createTimer("CuspCorrectionConstruction::applyCuspCorrection", timer_level_medium);

ScopedTimer cuspApplyTimerWrapper(cuspApplyTimer);

LCAOrbitalSet phi = LCAOrbitalSet(lcwc.myBasisSet);
phi.setOrbitalSetSize(lcwc.OrbitalSetSize);
phi.BasisSetSize = lcwc.BasisSetSize;
Expand Down Expand Up @@ -110,7 +115,7 @@ void applyCuspCorrection(const Matrix<CuspCorrectionParameters>& info,
removeSTypeOrbitals(corrCenter, lcwc);
}

void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, std::string id)
void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, const std::string& id)
{
xmlDocPtr doc = xmlNewDoc((const xmlChar*)"1.0");
xmlNodePtr cuspRoot = xmlNewNode(NULL, BAD_CAST "qmcsystem");
Expand Down Expand Up @@ -180,14 +185,21 @@ void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParame
void generateCuspInfo(int orbital_set_size,
int num_centers,
Matrix<CuspCorrectionParameters>& info,
ParticleSet& targetPtcl,
ParticleSet& sourcePtcl,
LCAOrbitalSetWithCorrection& lcwc,
std::string id,
const ParticleSet& targetPtcl,
const ParticleSet& sourcePtcl,
const LCAOrbitalSetWithCorrection& lcwc,
const std::string& id,
Communicate& Comm)
{
typedef QMCTraits::RealType RealType;

NewTimer* cuspCreateTimer =
TimerManager.createTimer("CuspCorrectionConstruction::createCuspParameters", timer_level_medium);
NewTimer* splitPhiEtaTimer = TimerManager.createTimer("CuspCorrectionConstruction::splitPhiEta", timer_level_fine);
NewTimer* computeTimer = TimerManager.createTimer("CuspCorrectionConstruction::computeCorrection", timer_level_fine);

ScopedTimer createCuspTimerWrapper(cuspCreateTimer);

LCAOrbitalSet phi = LCAOrbitalSet(lcwc.myBasisSet);
phi.setOrbitalSetSize(lcwc.OrbitalSetSize);
phi.BasisSetSize = lcwc.BasisSetSize;
Expand All @@ -211,17 +223,42 @@ void generateCuspInfo(int orbital_set_size,
int start_mo = offset[Comm.rank()];
int end_mo = offset[Comm.rank() + 1];
app_log() << " Number of molecular orbitals to compute correction on this rank: " << end_mo - start_mo << std::endl;
for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++)

// Specify dynamic scheduling explicitly for load balancing. Each iteration should take enough
// time that scheduling overhead is not an issue.
#pragma omp parallel for schedule(dynamic) collapse(2)
for (int center_idx = 0; center_idx < num_centers; center_idx++)
{
app_log() << " Working on MO: " << mo_idx << std::endl;
for (int center_idx = 0; center_idx < num_centers; center_idx++)
for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++)
{
*(eta.C) = *(lcwc.C);
*(phi.C) = *(lcwc.C);
splitPhiEta(center_idx, corrCenter, phi, eta);
ParticleSet localTargetPtcl(targetPtcl);
ParticleSet localSourcePtcl(sourcePtcl);

LCAOrbitalSet local_phi(phi);
local_phi.myBasisSet = phi.myBasisSet->makeClone();
local_phi.IsCloned = true;
local_phi.C = nullptr;
local_phi.setIdentity(false);

LCAOrbitalSet local_eta(eta);
local_eta.myBasisSet = eta.myBasisSet->makeClone();
local_eta.IsCloned = true;
local_eta.C = nullptr;
local_eta.setIdentity(false);

#pragma omp critical
app_log() << " Working on MO: " << mo_idx << " Center: " << center_idx << std::endl;

splitPhiEtaTimer->start();

*(local_eta.C) = *(lcwc.C);
*(local_phi.C) = *(lcwc.C);
splitPhiEta(center_idx, corrCenter, local_phi, local_eta);

splitPhiEtaTimer->stop();

bool corrO = false;
auto& cref(*(phi.C));
auto& cref(*(local_phi.C));
for (int ip = 0; ip < cref.cols(); ip++)
{
if (std::abs(cref(mo_idx, ip)) > 0)
Expand All @@ -233,15 +270,15 @@ void generateCuspInfo(int orbital_set_size,

if (corrO)
{
OneMolecularOrbital etaMO(&targetPtcl, &sourcePtcl, &eta);
OneMolecularOrbital etaMO(&localTargetPtcl, &localSourcePtcl, &local_eta);
etaMO.changeOrbital(center_idx, mo_idx);

OneMolecularOrbital phiMO(&targetPtcl, &sourcePtcl, &phi);
OneMolecularOrbital phiMO(&localTargetPtcl, &localSourcePtcl, &local_phi);
phiMO.changeOrbital(center_idx, mo_idx);

SpeciesSet& tspecies(sourcePtcl.getSpeciesSet());
SpeciesSet& tspecies(localSourcePtcl.getSpeciesSet());
int iz = tspecies.addAttribute("charge");
RealType Z = tspecies(iz, sourcePtcl.GroupID[center_idx]);
RealType Z = tspecies(iz, localSourcePtcl.GroupID[center_idx]);

RealType Rc_max = 0.2;
RealType rc = 0.1;
Expand All @@ -258,7 +295,12 @@ void generateCuspInfo(int orbital_set_size,
RealType eta0 = etaMO.phi(0.0);
ValueVector_t ELorig(npts);
CuspCorrection cusp(info(center_idx, mo_idx));
computeTimer->start();
minimizeForRc(cusp, phiMO, Z, rc, Rc_max, eta0, pos, ELcurr, ELideal);
computeTimer->stop();
// Update shared object. Each iteration accesses a different element and
// this is an array (no bookkeeping data to update), so no synchronization
// is necessary.
info(center_idx, mo_idx) = cusp.cparam;
}
}
Expand Down
10 changes: 5 additions & 5 deletions src/QMCWaveFunctions/lcao/CuspCorrectionConstruction.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -30,15 +30,15 @@ void applyCuspCorrection(const Matrix<CuspCorrectionParameters>& info,
LCAOrbitalSetWithCorrection& lcwc,
const std::string& id);

void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, std::string id);
void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, const std::string &id);

void generateCuspInfo(int orbital_set_size,
int num_centers,
Matrix<CuspCorrectionParameters>& info,
ParticleSet& targetPtcl,
ParticleSet& sourcePtcl,
LCAOrbitalSetWithCorrection& lcwc,
std::string id,
const ParticleSet& targetPtcl,
const ParticleSet& sourcePtcl,
const LCAOrbitalSetWithCorrection& lcwc,
const std::string& id,
Communicate& Comm);
} // namespace qmcplusplus

Expand Down

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