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Add MP guards and SoA warning.

This commit is contained in:
Ye Luo 2017-11-08 18:01:26 -06:00
parent 01b8aa84cf
commit a9bb1944bf
5 changed files with 63 additions and 74 deletions
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2
examples/molecules/He/CMakeLists.txt
View File

@ -24,6 +24,7 @@ IF(NOT QMC_CUDA AND NOT QMC_COMPLEX AND NOT ENABLE_SOA)
1 HE_SIMPLE_DMC_SCALARS # series for DMC data
)
IF(NOT MIXED_PRECISION)
LIST(APPEND HE_SIMPLE_OPT_SCALARS "totenergy" "-2.88 .004") # total energy
QMC_RUN_AND_CHECK(example_He_simple_opt
@ -34,6 +35,7 @@ IF(NOT QMC_CUDA AND NOT QMC_COMPLEX AND NOT ENABLE_SOA)
TRUE
10 HE_SIMPLE_OPT_SCALARS # final optimized series
)
ENDIF()
LIST(APPEND HE_FROM_GAMESS_SCALARS "totenergy" "-2.872 .003") # total energy

115
src/QMCApp/QMCDriverFactory.cpp
View File

@ -291,80 +291,55 @@ void QMCDriverFactory::createQMCDriver(xmlNodePtr cur)
//TrialWaveFunction* psiclone=primaryPsi->makeClone(*qmcSystem);
//qmcDriver = fac.create(*qmcSystem,*psiclone,*primaryH,*ptclPool,*hamPool);
}
else
if(curRunType == DMC_RUN)
{
DMCFactory fac(curQmcModeBits[UPDATE_MODE],
curQmcModeBits[GPU_MODE], cur);
qmcDriver = fac.create(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
}
#if QMC_BUILD_LEVEL>1
else
if(curRunType == RMC_RUN)
{
RMCFactory fac(curQmcModeBits[UPDATE_MODE], cur);
qmcDriver = fac.create(*qmcSystem,*primaryPsi,*primaryH,*ptclPool,*hamPool,*psiPool);
}
else if(curRunType == DMC_RUN)
{
DMCFactory fac(curQmcModeBits[UPDATE_MODE],
curQmcModeBits[GPU_MODE], cur);
qmcDriver = fac.create(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
}
else if(curRunType == RMC_RUN)
{
RMCFactory fac(curQmcModeBits[UPDATE_MODE], cur);
qmcDriver = fac.create(*qmcSystem,*primaryPsi,*primaryH,*ptclPool,*hamPool,*psiPool);
}
else if(curRunType == OPTIMIZE_RUN)
{
QMCOptimize *opt = new QMCOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
//ZeroVarianceOptimize *opt = new ZeroVarianceOptimize(*qmcSystem,*primaryPsi,*primaryH );
opt->setWaveFunctionNode(psiPool->getWaveFunctionNode("psi0"));
qmcDriver=opt;
}
else if(curRunType == LINEAR_OPTIMIZE_RUN)
{
#ifdef MIXED_PRECISION
APP_ABORT("QMCDriverFactory::createQMCDriver : method=\"linear\" is not safe with CPU mixed precision. Please use full precision build instead.");
#endif
//#if QMC_BUILD_LEVEL>1
// else if(curRunType == RMC_RUN)
// {
// app_log() << "Using RQMCMultiple: no warping, no pbyp" << std::endl;
// qmcDriver = new RQMCMultiple(*qmcSystem,*primaryPsi,*primaryH,*psiPool);
// }
//#endif
//#if defined(QMC_BUILD_COMPLETE)
// else if(curRunType == RMC_RUN)
// {
//#if defined(QMC_COMPLEX)
// qmcDriver = new RQMCMultiple(*qmcSystem,*primaryPsi,*primaryH);
//#else
// if(curQmcModeBits[SPACEWARP_MODE])
// qmcDriver = new RQMCMultiWarp(*qmcSystem,*primaryPsi,*primaryH, *ptclPool);
// else
// qmcDriver = new RQMCMultiple(*qmcSystem,*primaryPsi,*primaryH);
// }
// else if (curRunType==RMC_PBYP_RUN)
// {
// qmcDriver = new RQMCMultiplePbyP(*qmcSystem,*primaryPsi,*primaryH);
//#endif
// }
//#endif
else if(curRunType == OPTIMIZE_RUN)
{
QMCOptimize *opt = new QMCOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
//ZeroVarianceOptimize *opt = new ZeroVarianceOptimize(*qmcSystem,*primaryPsi,*primaryH );
opt->setWaveFunctionNode(psiPool->getWaveFunctionNode("psi0"));
qmcDriver=opt;
}
else if(curRunType == LINEAR_OPTIMIZE_RUN)
{
QMCFixedSampleLinearOptimize *opt = new QMCFixedSampleLinearOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
//ZeroVarianceOptimize *opt = new ZeroVarianceOptimize(*qmcSystem,*primaryPsi,*primaryH );
opt->setWaveFunctionNode(psiPool->getWaveFunctionNode("psi0"));
qmcDriver=opt;
}
else if(curRunType == CS_LINEAR_OPTIMIZE_RUN)
{
QMCFixedSampleLinearOptimize *opt = new QMCFixedSampleLinearOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
//ZeroVarianceOptimize *opt = new ZeroVarianceOptimize(*qmcSystem,*primaryPsi,*primaryH );
opt->setWaveFunctionNode(psiPool->getWaveFunctionNode("psi0"));
qmcDriver=opt;
}
else if(curRunType == CS_LINEAR_OPTIMIZE_RUN)
{
#if defined(QMC_CUDA)
app_log() << "cslinear is not supported. Switch to linear method. " << std::endl;
QMCFixedSampleLinearOptimize *opt = new QMCFixedSampleLinearOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
app_log() << "cslinear is not supported. Switch to linear method. " << std::endl;
QMCFixedSampleLinearOptimize *opt = new QMCFixedSampleLinearOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
#else
QMCCorrelatedSamplingLinearOptimize *opt = new QMCCorrelatedSamplingLinearOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
QMCCorrelatedSamplingLinearOptimize *opt = new QMCCorrelatedSamplingLinearOptimize(*qmcSystem,*primaryPsi,*primaryH,*hamPool,*psiPool);
#endif
opt->setWaveFunctionNode(psiPool->getWaveFunctionNode("psi0"));
qmcDriver=opt;
}
else if(curRunType == WF_TEST_RUN)
{
app_log() << "Testing wavefunctions." << std::endl;
qmcDriver = new WaveFunctionTester(*qmcSystem,*primaryPsi,*primaryH,
*ptclPool,*psiPool);
}
else
{
APP_ABORT("Unhandled run type: " << curRunType);
}
opt->setWaveFunctionNode(psiPool->getWaveFunctionNode("psi0"));
qmcDriver=opt;
}
else if(curRunType == WF_TEST_RUN)
{
app_log() << "Testing wavefunctions." << std::endl;
qmcDriver = new WaveFunctionTester(*qmcSystem,*primaryPsi,*primaryH,
*ptclPool,*psiPool);
}
else
{
APP_ABORT("Unhandled run type: " << curRunType);
}
if(curQmcModeBits[MULTIPLE_MODE])
{
while(targetH.size())

13
src/QMCHamiltonians/HamiltonianFactory.cpp
View File

@ -486,6 +486,10 @@ bool HamiltonianFactory::build(xmlNodePtr cur, bool buildtree)
#if OHMMS_DIM==3
else if(potType == "chiesa")
{
#ifdef ENABLE_SOA
app_warning() << "Skip Chiesa estimator due to the lack of support with SoA."
<< " Access the correction via AoS at the moment." << std::endl;
#else
std::string PsiName="psi0";
std::string SourceName = "e";
OhmmsAttributeSet hAttrib;
@ -506,6 +510,7 @@ bool HamiltonianFactory::build(xmlNodePtr cur, bool buildtree)
const TrialWaveFunction &psi = *psi_it->second->targetPsi;
ChiesaCorrection *chiesa = new ChiesaCorrection (source, psi);
targetH->addOperator(chiesa,"KEcorr",false);
#endif
}
else if(potType == "skall")
{
@ -524,10 +529,10 @@ bool HamiltonianFactory::build(xmlNodePtr cur, bool buildtree)
if(PBCType)
{
SkAllEstimator* apot=new SkAllEstimator(*source, *targetPtcl);
apot->put(cur);
targetH->addOperator(apot,potName,false);
app_log()<<"Adding S(k) ALL estimator"<<std::endl;
SkAllEstimator* apot=new SkAllEstimator(*source, *targetPtcl);
apot->put(cur);
targetH->addOperator(apot,potName,false);
app_log()<<"Adding S(k) ALL estimator"<<std::endl;
}
}

3
src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp
View File

@ -289,6 +289,9 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
{
APP_ABORT("multideterminant is already instantiated.");
}
#ifdef MIXED_PRECISION
APP_ABORT("multideterminant is not safe with mixed precision. Please use full precision build instead.");
#endif
std::string spo_alpha;
std::string spo_beta;
std::string fastAlg("yes");

4
tests/system/CMakeLists.txt
View File

@ -459,6 +459,7 @@ IF (NOT QMC_COMPLEX)
0 LIH_PP_SCALARS # VMC
)
IF(NOT MIXED_PRECISION)
#
# H2 test in a DZV basis set, using optimizable determinants, and the adaptive linear method
#
@ -569,6 +570,7 @@ ENDIF(BUILD_LMYENGINE_INTERFACE)
TRUE
5 H4_OPT_SCALARS # OPT step 5
)
ENDIF()
ELSE()
MESSAGE("Skipping all gaussian basis tests because they are not supported by complex build (QMC_COMPLEX=1)")
@ -983,6 +985,7 @@ ENDIF(ENABLE_SOA)
0 DIAMOND_SCALARS # VMC
)
IF(NOT MIXED_PRECISION)
# Reference OPT run in qmc-ref
LIST(APPEND DIAMOND_OPT_SCALARS "totenergy" "-10.49370 0.0024")
LIST(APPEND DIAMOND_OPT_SCALARS "kinetic" "11.5504 0.021")
@ -998,6 +1001,7 @@ ENDIF(ENABLE_SOA)
TRUE
3 DIAMOND_OPT_SCALARS # VMC
)
ENDIF()
# Reference DMC run in qmc-ref "-10.531583 0.000265"
LIST(APPEND DIAMOND_DMC_SCALARS "totenergy" "-10.531583 0.0024")