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Fixed bug in broadcasting orbitals. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2601 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Ken Esler 2008-04-20 00:49:39 +00:00
parent 5bcc96aac6
commit c3a7a26f10
1 changed files with 13 additions and 15 deletions
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18
src/QMCWaveFunctions/EinsplineSetBuilder.cpp
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@ -1003,6 +1003,13 @@ namespace qmcplusplus {
for (int iy=0; iy<(ny-1); iy++)
for (int iz=0; iz<(nz-1); iz++)
splineData(ix,iy,iz) = rawData(ix,iy,iz);
PosType twist, k;
twist = TwistAngles[ti];
k = orbitalSet->PrimLattice.k_cart(twist);
double e = SortBands[0].Energy;
fprintf (stderr, " ti=%3d bi=%3d energy=%8.5f k=(%7.4f, %7.4f, %7.4f)\n",
ti, bi, e, k[0], k[1], k[2]);
}
GroupComm->bcast(nx);
GroupComm->bcast(ny);
@ -1026,15 +1033,6 @@ namespace qmcplusplus {
set_multi_UBspline_3d_z (orbitalSet->MultiSpline, 0, splineData.data());
if (root) {
PosType twist, k;
twist = TwistAngles[ti];
k = orbitalSet->PrimLattice.k_cart(twist);
double e = SortBands[0].Energy;
fprintf (stderr, " ti=%3d bi=%3d energy=%8.5f k=(%7.4f, %7.4f, %7.4f)\n",
ti, bi, e, k[0], k[1], k[2]);
}
int iorb = 1;
while (iorb < N) {
if (root) {
@ -1057,11 +1055,11 @@ namespace qmcplusplus {
fprintf (stderr, "Extended orbitals should all have the same dimensions\n");
abort();
}
}
for (int ix=0; ix<(nx-1); ix++)
for (int iy=0; iy<(ny-1); iy++)
for (int iz=0; iz<(nz-1); iz++)
splineData(ix,iy,iz) = rawData(ix,iy,iz);
}
GroupComm->bcast(splineData);
set_multi_UBspline_3d_z (orbitalSet->MultiSpline, iorb, splineData.data());