scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Rename createBasisSet to createSPOSetBuilder.

This commit is contained in:
Ye Luo 2018-05-04 18:34:46 -05:00
parent 57df627018
commit 4b8c398c7b
4 changed files with 12 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/QMCWaveFunctions/AGPDeterminantBuilder.cpp
View File

@ -149,7 +149,7 @@ bool AGPDeterminantBuilder::put(xmlNodePtr cur)
if(mySPOSetBuilderFactory == 0) if(mySPOSetBuilderFactory == 0)
{ {
mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi,ptclPool); mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi,ptclPool);
mySPOSetBuilderFactory->createBasisSet(bPtr,curRoot); mySPOSetBuilderFactory->createSPOSetBuilder(bPtr,curRoot);
} }
// mmorales: this needs to be fixed after changes to BasisSetfactory // mmorales: this needs to be fixed after changes to BasisSetfactory
// BasisSetBase<RealType>* myBasisSet=mySPOSetBuilderFactory->getBasisSet(); // BasisSetBase<RealType>* myBasisSet=mySPOSetBuilderFactory->getBasisSet();

6
src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp
View File

@ -106,7 +106,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
getNodeName(cname,cur); getNodeName(cname,cur);
if (cname == basisset_tag) if (cname == basisset_tag)
{ {
mySPOSetBuilderFactory->createBasisSet(cur,curRoot); mySPOSetBuilderFactory->createSPOSetBuilder(cur,curRoot);
} }
else if ( cname == sposet_tag ) else if ( cname == sposet_tag )
{ {
@ -155,7 +155,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
//{ //{
// mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi, ptclPool); // mySPOSetBuilderFactory = new SPOSetBuilderFactory(targetPtcl,targetPsi, ptclPool);
// mySPOSetBuilderFactory->setReportLevel(ReportLevel); // mySPOSetBuilderFactory->setReportLevel(ReportLevel);
// mySPOSetBuilderFactory->createBasisSet(curRoot,curRoot); // mySPOSetBuilderFactory->createSPOSetBuilder(curRoot,curRoot);
//} //}
//sposet_builder is defined outside <determinantset/> //sposet_builder is defined outside <determinantset/>
@ -185,7 +185,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
spomap[aspo]=aset; spomap[aspo]=aset;
else else
{ {
mySPOSetBuilderFactory->createBasisSet(cur1,curRoot); mySPOSetBuilderFactory->createSPOSetBuilder(cur1,curRoot);
aset = mySPOSetBuilderFactory->createSPOSet(cur1); aset = mySPOSetBuilderFactory->createSPOSet(cur1);
if(aset) spomap[aspo]=aset; if(aset) spomap[aspo]=aset;
} }

14
src/QMCWaveFunctions/SPOSetBuilderFactory.cpp
View File

@ -122,9 +122,9 @@ bool SPOSetBuilderFactory::put(xmlNodePtr cur)
return true; return true;
} }
BasisSetBuilder* SPOSetBuilderFactory::createBasisSet(xmlNodePtr cur,xmlNodePtr rootNode) BasisSetBuilder* SPOSetBuilderFactory::createSPOSetBuilder(xmlNodePtr cur,xmlNodePtr rootNode)
{ {
ReportEngine PRE(ClassName,"createBasisSet"); ReportEngine PRE(ClassName,"createSPOSetBuilder");
std::string sourceOpt("ion0"); std::string sourceOpt("ion0");
std::string type(""); std::string type("");
std::string name(""); std::string name("");
@ -244,7 +244,7 @@ BasisSetBuilder* SPOSetBuilderFactory::createBasisSet(xmlNodePtr cur,xmlNodePtr
PRE.flush(); PRE.flush();
if(bb==0) if(bb==0)
APP_ABORT_TRACE(__FILE__, __LINE__, "SPOSetBuilderFactory::createBasisSet\n BasisSetBuilder creation failed."); APP_ABORT_TRACE(__FILE__, __LINE__, "SPOSetBuilderFactory::createSPOSetBuilder\n BasisSetBuilder creation failed.");
if(bb == last_builder) if(bb == last_builder)
app_log() << " Missing both \"@name\" and \"@type\". Use the last BasisSetBuilder." << std::endl; app_log() << " Missing both \"@name\" and \"@type\". Use the last BasisSetBuilder." << std::endl;
@ -292,13 +292,13 @@ SPOSetBase* SPOSetBuilderFactory::createSPOSet(xmlNodePtr cur)
if(tcur!=NULL) if(tcur!=NULL)
getNodeName(cname,cur); getNodeName(cname,cur);
if(cname==basisset_tag) if(cname==basisset_tag)
bb = createBasisSet(tcur,cur); bb = createSPOSetBuilder(tcur,cur);
else else
bb = createBasisSet(cur,cur); bb = createSPOSetBuilder(cur,cur);
} }
if(bb) if(bb)
{ {
app_log()<<" Building SPOset '" << sname << "' with '" << bname << "' basis set."<< std::endl; app_log()<<" Building SPOSet '" << sname << "' with '" << bname << "' basis set."<< std::endl;
return bb->createSPOSet(cur); return bb->createSPOSet(cur);
} }
else else
@ -319,7 +319,7 @@ void SPOSetBuilderFactory::build_sposet_collection(xmlNodePtr cur)
app_log()<<"building sposet collection of type "<<type<< std::endl; app_log()<<"building sposet collection of type "<<type<< std::endl;
BasisSetBuilder* bb = createBasisSet(cur,cur); BasisSetBuilder* bb = createSPOSetBuilder(cur,cur);
xmlNodePtr element = parent->children; xmlNodePtr element = parent->children;
int nsposets = 0; int nsposets = 0;
while(element!=NULL) while(element!=NULL)

2
src/QMCWaveFunctions/SPOSetBuilderFactory.h
View File

@ -53,7 +53,7 @@ public:
~SPOSetBuilderFactory(); ~SPOSetBuilderFactory();
bool put(xmlNodePtr cur); bool put(xmlNodePtr cur);
BasisSetBuilder* createBasisSet(xmlNodePtr cur, xmlNodePtr rootNode=NULL); BasisSetBuilder* createSPOSetBuilder(xmlNodePtr cur, xmlNodePtr rootNode=NULL);
SPOSetBase* createSPOSet(xmlNodePtr cur); SPOSetBase* createSPOSet(xmlNodePtr cur);