mirror of https://github.com/QMCPACK/qmcpack.git
Rename createBasisSet to createSPOSetBuilder.
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57df627018
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4b8c398c7b
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@ -149,7 +149,7 @@ bool AGPDeterminantBuilder::put(xmlNodePtr cur)
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if(mySPOSetBuilderFactory == 0)
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if(mySPOSetBuilderFactory == 0)
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{
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{
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mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi,ptclPool);
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mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi,ptclPool);
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mySPOSetBuilderFactory->createBasisSet(bPtr,curRoot);
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mySPOSetBuilderFactory->createSPOSetBuilder(bPtr,curRoot);
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}
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}
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// mmorales: this needs to be fixed after changes to BasisSetfactory
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// mmorales: this needs to be fixed after changes to BasisSetfactory
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// BasisSetBase<RealType>* myBasisSet=mySPOSetBuilderFactory->getBasisSet();
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// BasisSetBase<RealType>* myBasisSet=mySPOSetBuilderFactory->getBasisSet();
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@ -106,7 +106,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
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getNodeName(cname,cur);
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getNodeName(cname,cur);
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if (cname == basisset_tag)
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if (cname == basisset_tag)
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{
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{
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mySPOSetBuilderFactory->createBasisSet(cur,curRoot);
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mySPOSetBuilderFactory->createSPOSetBuilder(cur,curRoot);
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}
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}
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else if ( cname == sposet_tag )
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else if ( cname == sposet_tag )
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{
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{
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@ -155,7 +155,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
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//{
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//{
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// mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi, ptclPool);
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// mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi, ptclPool);
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// mySPOSetBuilderFactory->setReportLevel(ReportLevel);
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// mySPOSetBuilderFactory->setReportLevel(ReportLevel);
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// mySPOSetBuilderFactory->createBasisSet(curRoot,curRoot);
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// mySPOSetBuilderFactory->createSPOSetBuilder(curRoot,curRoot);
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//}
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//}
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//sposet_builder is defined outside <determinantset/>
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//sposet_builder is defined outside <determinantset/>
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@ -185,7 +185,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
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spomap[aspo]=aset;
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spomap[aspo]=aset;
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else
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else
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{
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{
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mySPOSetBuilderFactory->createBasisSet(cur1,curRoot);
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mySPOSetBuilderFactory->createSPOSetBuilder(cur1,curRoot);
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aset = mySPOSetBuilderFactory->createSPOSet(cur1);
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aset = mySPOSetBuilderFactory->createSPOSet(cur1);
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if(aset) spomap[aspo]=aset;
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if(aset) spomap[aspo]=aset;
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}
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}
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@ -122,9 +122,9 @@ bool SPOSetBuilderFactory::put(xmlNodePtr cur)
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return true;
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return true;
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}
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}
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BasisSetBuilder* SPOSetBuilderFactory::createBasisSet(xmlNodePtr cur,xmlNodePtr rootNode)
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BasisSetBuilder* SPOSetBuilderFactory::createSPOSetBuilder(xmlNodePtr cur,xmlNodePtr rootNode)
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{
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{
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ReportEngine PRE(ClassName,"createBasisSet");
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ReportEngine PRE(ClassName,"createSPOSetBuilder");
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std::string sourceOpt("ion0");
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std::string sourceOpt("ion0");
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std::string type("");
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std::string type("");
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std::string name("");
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std::string name("");
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@ -244,7 +244,7 @@ BasisSetBuilder* SPOSetBuilderFactory::createBasisSet(xmlNodePtr cur,xmlNodePtr
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PRE.flush();
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PRE.flush();
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if(bb==0)
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if(bb==0)
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APP_ABORT_TRACE(__FILE__, __LINE__, "SPOSetBuilderFactory::createBasisSet\n BasisSetBuilder creation failed.");
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APP_ABORT_TRACE(__FILE__, __LINE__, "SPOSetBuilderFactory::createSPOSetBuilder\n BasisSetBuilder creation failed.");
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if(bb == last_builder)
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if(bb == last_builder)
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app_log() << " Missing both \"@name\" and \"@type\". Use the last BasisSetBuilder." << std::endl;
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app_log() << " Missing both \"@name\" and \"@type\". Use the last BasisSetBuilder." << std::endl;
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@ -292,13 +292,13 @@ SPOSetBase* SPOSetBuilderFactory::createSPOSet(xmlNodePtr cur)
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if(tcur!=NULL)
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if(tcur!=NULL)
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getNodeName(cname,cur);
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getNodeName(cname,cur);
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if(cname==basisset_tag)
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if(cname==basisset_tag)
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bb = createBasisSet(tcur,cur);
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bb = createSPOSetBuilder(tcur,cur);
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else
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else
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bb = createBasisSet(cur,cur);
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bb = createSPOSetBuilder(cur,cur);
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}
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}
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if(bb)
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if(bb)
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{
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{
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app_log()<<" Building SPOset '" << sname << "' with '" << bname << "' basis set."<< std::endl;
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app_log()<<" Building SPOSet '" << sname << "' with '" << bname << "' basis set."<< std::endl;
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return bb->createSPOSet(cur);
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return bb->createSPOSet(cur);
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}
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}
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else
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else
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@ -319,7 +319,7 @@ void SPOSetBuilderFactory::build_sposet_collection(xmlNodePtr cur)
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app_log()<<"building sposet collection of type "<<type<< std::endl;
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app_log()<<"building sposet collection of type "<<type<< std::endl;
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BasisSetBuilder* bb = createBasisSet(cur,cur);
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BasisSetBuilder* bb = createSPOSetBuilder(cur,cur);
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xmlNodePtr element = parent->children;
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xmlNodePtr element = parent->children;
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int nsposets = 0;
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int nsposets = 0;
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while(element!=NULL)
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while(element!=NULL)
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@ -53,7 +53,7 @@ public:
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~SPOSetBuilderFactory();
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~SPOSetBuilderFactory();
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bool put(xmlNodePtr cur);
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bool put(xmlNodePtr cur);
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BasisSetBuilder* createBasisSet(xmlNodePtr cur, xmlNodePtr rootNode=NULL);
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BasisSetBuilder* createSPOSetBuilder(xmlNodePtr cur, xmlNodePtr rootNode=NULL);
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SPOSetBase* createSPOSet(xmlNodePtr cur);
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SPOSetBase* createSPOSet(xmlNodePtr cur);
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