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loosening tolerance check for real k-points 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5878 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2013-05-31 19:56:24 +00:00
parent 26d3e8391b
commit 68cc291c32
1 changed files with 3 additions and 3 deletions
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6
src/QMCWaveFunctions/EinsplineSetBuilderCommon.cpp
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@ -354,7 +354,7 @@ EinsplineSetBuilder::AnalyzeTwists2()
PosType superTwist = dot (S, primTwist);
PosType kp = PrimCell.k_cart(primTwist);
PosType ks = SuperCell.k_cart(superTwist);
if (dot(ks-kp, ks-kp) > 1.0e-12)
if (dot(ks-kp, ks-kp) > 1.0e-6)
{
app_error() << "Primitive and super k-points do not agree. Error in coding.\n";
APP_ABORT("EinsplineSetBuilder::AnalyzeTwists2");
@ -364,7 +364,7 @@ EinsplineSetBuilder::AnalyzeTwists2()
for (int j=0; j<superFracs.size(); j++)
{
PosType diff = frac - superFracs[j];
if (dot(diff,diff)<1.0e-12)
if (dot(diff,diff)<1.0e-6)
{
found = true;
superIndex.push_back(j);
@ -435,7 +435,7 @@ EinsplineSetBuilder::AnalyzeTwists2()
for (int dim=0; dim<OHMMS_DIM; dim++)
{
double t = 2.0*superFracs[TwistNum][dim];
if (std::abs(t - round(t)) > MatchingTol)
if (std::abs(t - round(t)) > MatchingTol*100)
{
app_error() << "Cannot use this super twist with real wavefunctions.\n"
<< "Please recompile with QMC_COMPLEX=1.\n";