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Remove SpinorSetBuilderFactory layer

This commit is contained in:
rcclay 2019-11-19 09:38:27 -07:00
parent 69032e178e
commit c1219ab0ce
8 changed files with 21 additions and 209 deletions
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1
src/QMCWaveFunctions/CMakeLists.txt
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@ -198,7 +198,6 @@ SET(FERMION_SRCS ${FERMION_SRCS}
Fermion/SlaterDetWithBackflow.cpp
Fermion/MultiSlaterDeterminantWithBackflow.cpp
SPOSetBuilderFactory.cpp
SpinorSetBuilderFactory.cpp
TrialWaveFunction.cpp
WaveFunctionFactory.cpp
)

13
src/QMCWaveFunctions/SPOSetBuilderFactory.cpp
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@ -35,6 +35,10 @@
#include "QMCWaveFunctions/RotatedSPOs.h"
#endif
#if defined(QMC_COMPLEX)
#include "QMCWaveFunctions/EinsplineSpinorSetBuilder.h"
#endif
#if defined(HAVE_EINSPLINE)
#include "QMCWaveFunctions/EinsplineSetBuilder.h"
#endif
@ -183,6 +187,15 @@ SPOSetBuilder* SPOSetBuilderFactory::createSPOSetBuilder(xmlNodePtr rootNode)
bb = new SHOSetBuilder(targetPtcl, myComm);
}
#if OHMMS_DIM == 3
else if (type == "spinorbspline")
{
#ifdef QMC_COMPLEX
app_log() << "Einspline Spinor Set\n";
bb = new EinsplineSpinorSetBuilder(targetPtcl, ptclPool, myComm, rootNode);
#else
PRE.error("Use of einspline spinors requires QMC_COMPLEX=1. Rebuild with this option");
#endif
}
else if (type.find("spline") < type.size())
{
name = type_in;

149
src/QMCWaveFunctions/SpinorSetBuilderFactory.cpp
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@ -1,149 +0,0 @@
//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Bryan Clark, bclark@Princeton.edu, Princeton University
// Ken Esler, kpesler@gmail.com, University of Illinois at Urbana-Champaign
// Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory
// Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////
#include "QMCWaveFunctions/SpinorSetBuilderFactory.h"
#if OHMMS_DIM == 3
#if defined(ENABLE_SOA)
#include "QMCWaveFunctions/lcao/LCAOrbitalBuilder.h"
#else
#endif
#if !defined(QMC_COMPLEX)
#include "QMCWaveFunctions/RotatedSPOs.h"
#endif
#if defined(HAVE_EINSPLINE)
#include "QMCWaveFunctions/EinsplineSetBuilder.h"
#include "QMCWaveFunctions/EinsplineSpinorSetBuilder.h"
#endif
#endif
#include "QMCWaveFunctions/CompositeSPOSet.h"
#include "Utilities/ProgressReportEngine.h"
#include "Utilities/IteratorUtility.h"
#include "OhmmsData/AttributeSet.h"
#include "Message/MPIObjectBase.h"
namespace qmcplusplus
{
/** constructor
* \param els reference to the electrons
* \param psi reference to the wavefunction
* \param ions reference to the ions
*/
SpinorSetBuilderFactory::SpinorSetBuilderFactory(Communicate* comm, ParticleSet& els, PtclPoolType& psets)
: SPOSetBuilderFactory(comm,els,psets)
{
ClassName = "SpinorSetBuilderFactory";
}
SPOSetBuilder* SpinorSetBuilderFactory::createSPOSetBuilder(xmlNodePtr rootNode)
{
ReportEngine PRE(ClassName, "createSPOSetBuilder");
std::string sourceOpt("ion0");
std::string type("");
std::string name("");
std::string keyOpt("NMO"); //gaussian Molecular Orbital
std::string transformOpt("yes"); //numerical Molecular Orbital
std::string cuspC("no"); // cusp correction
std::string cuspInfo(""); // file with precalculated cusp correction info
std::string MOH5Ref(""); // Path to H5 file for MO calculations
OhmmsAttributeSet aAttrib;
aAttrib.add(sourceOpt, "source");
aAttrib.add(cuspC, "cuspCorrection");
aAttrib.add(type, "type");
aAttrib.add(keyOpt, "keyword");
aAttrib.add(keyOpt, "key");
aAttrib.add(name, "name");
aAttrib.add(transformOpt, "transform");
aAttrib.add(cuspInfo, "cuspInfo");
aAttrib.add(MOH5Ref, "href");
if (rootNode != NULL)
aAttrib.put(rootNode);
std::string type_in = type;
tolower(type);
//when name is missing, type becomes the input
if (name.empty())
name = type_in;
SPOSetBuilder* bb = 0;
//check if builder can be reused
std::map<std::string, SPOSetBuilder*>::iterator bbit = spo_builders.find(name);
if (bbit != spo_builders.end())
{
app_log() << "Reuse SpinorSetBuilder \"" << name << "\" type " << type_in << std::endl;
app_log().flush();
bb = (*bbit).second;
return last_builder = bb;
}
//assign last_builder
bb = last_builder;
#if OHMMS_DIM == 3
if (type.find("spline") < type.size())
{
name = type_in;
#if defined(HAVE_EINSPLINE)
PRE << "EinsplineSetBuilder: using libeinspline for B-spline spinors.\n";
bb = new EinsplineSpinorSetBuilder(targetPtcl, ptclPool, myComm, rootNode);
#else
PRE.error("Einspline is missing for B-spline orbitals", true);
#endif
}
else if (type == "molecularorbital" || type == "mo")
{
APP_ABORT("Spinors in LCAO type basis sets are not currently working. Contact a developer\n");
// ParticleSet* ions = 0;
//initialize with the source tag
// PtclPoolType::iterator pit(ptclPool.find(sourceOpt));
// if (pit == ptclPool.end())
// PRE.error("Missing basisset/@source.", true);
// else
// ions = (*pit).second;
#if defined(ENABLE_SOA)
// bb = new LCAOrbitalBuilder(targetPtcl, *ions, myComm, rootNode);
#else
#endif
}
#endif //OHMMS_DIM==3
PRE.flush();
if (bb == 0)
APP_ABORT_TRACE(__FILE__, __LINE__, "SpinorSetBuilderFactory::createSPOSetBuilder\n SpinorSetBuilder creation failed.");
if (bb == last_builder)
app_log() << " Missing both \"@name\" and \"@type\". Use the last SpinorSetBuilder." << std::endl;
else
{
app_log() << " Created SpinorSetBuilder named '" << name << "' of type " << type << std::endl;
spo_builders[name] = bb; //use name, if missing type is used
}
last_builder = bb;
return bb;
}
} // namespace qmcplusplus

45
src/QMCWaveFunctions/SpinorSetBuilderFactory.h
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@ -1,45 +0,0 @@
//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
// Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////
#ifndef QMCPLUSPLUS_SPINORBASISSETFACTORY_H
#define QMCPLUSPLUS_SPINORBASISSETFACTORY_H
#include "QMCWaveFunctions/WaveFunctionComponentBuilder.h"
#include "QMCWaveFunctions/SPOSetBuilder.h"
#include "QMCWaveFunctions/SPOSetBuilderFactory.h"
/** @file SpinorSetBuilderFactory.h
* This class derives from SPOSetBuilderFactory. It's purpose is to override createSPOSetBuilder so that
* spinor appropriate factories can be parsed and called. Example, <spinorset_builder> knows to route einspline
* construction through EinsplineSpinorSetBuilder as oppposed to EinsplineSetBuilder.
*/
namespace qmcplusplus
{
class SpinorSetBuilderFactory : public SPOSetBuilderFactory
{
public:
typedef std::map<std::string, ParticleSet*> PtclPoolType;
SpinorSetBuilderFactory(Communicate* comm, ParticleSet& els, PtclPoolType& psets);
~SpinorSetBuilderFactory(){};
SPOSetBuilder* createSPOSetBuilder(xmlNodePtr rootNode);
};
} // namespace qmcplusplus
#endif

5
src/QMCWaveFunctions/WaveFunctionFactory.cpp
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@ -91,11 +91,6 @@ bool WaveFunctionFactory::build(xmlNodePtr cur, bool buildtree)
SPOSetBuilderFactory factory(myComm, *targetPtcl, ptclPool);
factory.build_sposet_collection(cur);
}
else if (cname == "spinorset_builder")
{
SpinorSetBuilderFactory basisFactory(myComm, *targetPtcl, ptclPool);
basisFactory.build_sposet_collection(cur);
}
else if (cname == WaveFunctionComponentBuilder::detset_tag)
{
success = addFermionTerm(cur);

1
src/QMCWaveFunctions/WaveFunctionFactory.h
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@ -22,7 +22,6 @@
#include "QMCWaveFunctions/TrialWaveFunction.h"
#include "QMCWaveFunctions/WaveFunctionComponentBuilder.h"
#include "QMCWaveFunctions/SPOSetBuilderFactory.h"
#include "QMCWaveFunctions/SpinorSetBuilderFactory.h"
#include "Message/MPIObjectBase.h"
namespace qmcplusplus
{

8
src/QMCWaveFunctions/tests/test_einset.cpp
View File

@ -369,11 +369,11 @@ TEST_CASE("Einspline SpinorSet from HDF", "[wavefunction]")
const char* particles = "<tmp> \
<spinorset_builder name=\"A\" type=\"bspline\" href=\"o2_45deg_spins.pwscf.h5\" tilematrix=\"1 0 0 0 1 0 0 0 1\" twistnum=\"0\" source=\"ion\" size=\"3\" precision=\"float\"> \
<spinorset name=\"myspo\" size=\"3\"> \
<sposet_builder name=\"A\" type=\"spinorbspline\" href=\"o2_45deg_spins.pwscf.h5\" tilematrix=\"1 0 0 0 1 0 0 0 1\" twistnum=\"0\" source=\"ion\" size=\"3\" precision=\"float\"> \
<sposet name=\"myspo\" size=\"3\"> \
<occupation mode=\"ground\"/> \
</spinorset> \
</spinorset_builder> \
</sposet> \
</sposet_builder> \
</tmp> \
";

8
tests/solids/monoO_noncollinear_1x1x1_pp/qmc_short.in.xml
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@ -63,11 +63,11 @@
</group>
</particleset>
<wavefunction name="psi0" target="e">
<spinorset_builder name="A" type="bspline" href="eshdf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" size="12">
<spinorset name="myspo" size="12">
<sposet_builder name="A" type="spinorbspline" href="eshdf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" size="12">
<sposet name="myspo" size="12">
<occupation mode="ground"/>
</spinorset>
</spinorset_builder>
</sposet>
</sposet_builder>
<determinantset>
<slaterdeterminant>
<determinant id="updetA" group="u" sposet="myspo" size="12"/>