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twist 0 gvecs load bug 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5718 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeremy McMinis 2013-02-19 23:21:41 +00:00
parent e007e97fd9
commit 2ab1d2825e
2 changed files with 9 additions and 3 deletions
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5
src/QMCHamiltonians/HamiltonianFactory.cpp
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@ -406,6 +406,11 @@ namespace qmcplusplus {
apot->put(cur);
targetH->addOperator(apot,potName,false);
app_log()<<"Adding S(k) estimator"<<endl;
#if defined(USE_REAL_STRUCT_FACTOR)
app_log()<<"S(k) estimator using Real S(k)"<<endl;
#endif
}
}
#if OHMMS_DIM==3

7
src/QMCWaveFunctions/EinsplineSetBuilderReadBands_ESHDF.cpp
View File

@ -145,7 +145,7 @@ namespace qmcplusplus {
+1, FFTW_ESTIMATE);
Vector<complex<double> > cG(MaxNumGvecs);
//this will be parallelized with OpenMP
for(int iorb=0,ival=0; iorb<N; ++iorb, ++ival)
{
@ -157,7 +157,8 @@ namespace qmcplusplus {
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << ti //SortBands[iorb].TwistIndex
//only twist zero has the gvectors!!!
path << "/electrons/kpoint_" << 0 //SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_g";
HDFAttribIO<Vector<complex<double> > > h_cG(cG);
h_cG.read (H5FileID, path.str().c_str());
@ -490,7 +491,7 @@ namespace qmcplusplus {
if(root)
{
ostringstream path;
path << "/electrons/kpoint_" << ti //SortBands[iorb].TwistIndex
path << "/electrons/kpoint_" << 0 //SortBands[iorb].TwistIndex
<< "/spin_" << spin << "/state_" << SortBands[iorb].BandIndex << "/psi_g";
HDFAttribIO<Vector<complex<double> > > h_cG(cG);
h_cG.read (H5FileID, path.str().c_str());