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adding qmcfinitesize tool #2329

Merged
merged 33 commits into from
Mar 30, 2020
Merged

adding qmcfinitesize tool #2329

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2b977cf
broken, but initial update of qmcfinite to new code
camelto2 Feb 28, 2020
545c267
edits to make qmcfinitesize up to date with develop
camelto2 Mar 4, 2020
638152d
changes to output formatting
camelto2 Mar 4, 2020
519ba94
Merge branch 'develop' into qmcFScorr
camelto2 Mar 5, 2020
2a3387b
clang-formatting
camelto2 Mar 5, 2020
0150c9b
removed empty file SkParserHDF5.h
camelto2 Mar 5, 2020
0326b05
remove unused code
camelto2 Mar 6, 2020
9493edb
improved spherical grid and handling cases outside spline grid
camelto2 Mar 10, 2020
c741895
add warning for S(k) not being convegred
camelto2 Mar 10, 2020
901c0ef
small fix
camelto2 Mar 10, 2020
4e69879
Merge remote-tracking branch 'upstream/develop' into qmcFScorr
camelto2 Mar 10, 2020
d21f65b
isolate qmcfinitesize in cmake
camelto2 Mar 10, 2020
3f34114
small change to spherical_grid
camelto2 Mar 11, 2020
4575b2b
refactoring for error estimates
camelto2 Mar 11, 2020
273c40b
add stats function, and get potential corr ready for bootstrap
camelto2 Mar 11, 2020
971336b
FS corrections with bootstrapped error estimate
camelto2 Mar 11, 2020
2b180af
Merge remote-tracking branch 'upstream/develop' into qmcFScorr
camelto2 Mar 11, 2020
920fe12
clang format and remove unused CellParserBase
camelto2 Mar 11, 2020
e425e64
fix to rng to work with mixed precision build
camelto2 Mar 11, 2020
65e8602
removed empty CMakeLists
camelto2 Mar 18, 2020
f5a36af
Merge remote-tracking branch 'upstream/develop' into qmcFScorr
camelto2 Mar 23, 2020
f852a4c
initial unit test architecture for QMCTools and QMCFiniteSize
camelto2 Mar 23, 2020
c0b999f
adding unit test, interface to vlr_k in LRHandlers
camelto2 Mar 27, 2020
d06cda6
Merge remote-tracking branch 'upstream/develop' into qmcFScorr
camelto2 Mar 27, 2020
327a9e2
clang-formatting and copyright updates on touched files
camelto2 Mar 27, 2020
34a226f
Merge branch 'develop' into qmcFScorr
prckent Mar 30, 2020
dcada08
fix constructor initialization order and no return type
camelto2 Mar 30, 2020
15cf71f
Merge remote-tracking branch 'upstream/develop' into qmcFScorr
camelto2 Mar 30, 2020
a506037
Merge remote-tracking branch 'origin/qmcFScorr' into qmcFScorr
camelto2 Mar 30, 2020
5d9e634
to trigger the CI
PDoakORNL Mar 30, 2020
8f7dba4
fix compiler warnings for return types and QMCFiniteSize initializatino
camelto2 Mar 30, 2020
2f8ad91
Merge branch 'qmcFScorr' of https://github.com/camelto2/qmcpack into …
camelto2 Mar 30, 2020
2113d4c
to trigger CI
PDoakORNL Mar 30, 2020
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fix compiler warnings for return types and QMCFiniteSize initializatino
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@camelto2
camelto2 committed Mar 30, 2020
commit 8f7dba4ceb4de83c0c86f32b0140f1478b99279f
9 changes: 6 additions & 3 deletions src/QMCTools/QMCFiniteSize/QMCFiniteSize.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@

namespace qmcplusplus
{
QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0)
QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0), myGrid(NULL)
{
IndexType mtheta = 80;
IndexType mphi = 80;
Expand All @@ -23,7 +23,7 @@ QMCFiniteSize::QMCFiniteSize() : skparser(NULL), ptclPool(NULL), myRcut(0.0), my
}

QMCFiniteSize::QMCFiniteSize(SkParserBase* skparser_i)
: skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0)
: skparser(skparser_i), ptclPool(NULL), myRcut(0.0), myConst(0.0), P(NULL), h(0.0), sphericalgrid(0), myGrid(NULL)
{
mtheta = 80;
mphi = 80;
Expand Down Expand Up @@ -99,10 +99,11 @@ bool QMCFiniteSize::validateXML()
app_log() << " Summary of QMC systems \n";
app_log() << "=========================================================\n";
ptclPool.get(app_log());
return true;
}


bool QMCFiniteSize::wfnPut(xmlNodePtr cur)
void QMCFiniteSize::wfnPut(xmlNodePtr cur)
{
std::string id("psi0"), target("e"), role("extra");
OhmmsAttributeSet pAttrib;
Expand Down Expand Up @@ -640,6 +641,8 @@ bool QMCFiniteSize::execute()
calcPotentialCorrection();

summary();

return true;
}

} // namespace qmcplusplus
6 changes: 3 additions & 3 deletions src/QMCTools/QMCFiniteSize/QMCFiniteSize.h
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Expand Up @@ -52,11 +52,12 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits
RealType myConst;
ParticleSet* P;
RealType h; //this is for finite differencing.
LRHandlerType* AA;
vector<PosType> sphericalgrid;
GridType* myGrid;
LRHandlerType* AA;
RadFunctorType* rVs;
bool processPWH(xmlNodePtr cur);
bool wfnPut(xmlNodePtr cur);
void wfnPut(xmlNodePtr cur);
void initBreakup();
Grid_t gridx;
Grid_t gridy;
Expand All @@ -72,7 +73,6 @@ class QMCFiniteSize : public QMCAppBase, QMCTraits
IndexType mtheta;
IndexType mphi;
IndexType NumSamples;
vector<PosType> sphericalgrid;
RealType Ne, Vol, rs, rho;
RealType tlo, tloerr, vlo, vloerr, Vfs, Vfserr;
};
Expand Down