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ye-luo committed Jul 28, 2023
1 parent f436192 commit 8de1b42
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Showing 2 changed files with 6 additions and 5 deletions.
4 changes: 2 additions & 2 deletions src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -123,8 +123,8 @@ void EinsplineSetBuilder::BroadcastOrbitalInfo()
{
if (myComm->size() == 1)
return;
int numIons = IonTypes.size();
int numDensityGvecs = TargetPtcl.DensityReducedGvecs.size();
int numIons = IonTypes.size();
int numDensityGvecs = TargetPtcl.DensityReducedGvecs.size();
PooledData<double> abuffer;
PooledData<int> aibuffer;
aibuffer.add(Version.begin(), Version.end()); //myComm->bcast(Version);
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7 changes: 4 additions & 3 deletions src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -75,9 +75,9 @@ bool EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(bool skipChecks)
for (int i = 0; i < 3; i++)
for (int j = 0; j < 3; j++)
LatticeInv(i, j) = RecipLattice(i, j) / (2.0 * M_PI);
int have_dpsi = false;
int have_dpsi = false;
NumTwists = NumSpins = NumBands = 0;
NumElectrons = TargetPtcl.getTotalNum();
NumElectrons = TargetPtcl.getTotalNum();
H5File.read(NumBands, "/electrons/kpoint_0/spin_0/number_of_states");
H5File.readEntry(NumSpins, "/electrons/number_of_spins");
H5File.read(NumTwists, "/electrons/number_of_kpoints");
Expand Down Expand Up @@ -411,7 +411,8 @@ void EinsplineSetBuilder::OccupyBands_ESHDF(int spin, int sortBands, int numOrbs
}
if (occ_format == "energy")
{
app_log() << " Occupying bands based on energy in mode " << (Occ.size() > 0? "\"excited\"" : "\"ground\"") << std::endl;
app_log() << " Occupying bands based on energy in mode " << (Occ.size() > 0 ? "\"excited\"" : "\"ground\"")
<< std::endl;
// To get the occupations right.
std::vector<int> Removed(0, 0);
std::vector<int> Added(0, 0);
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