Skip to content

Commit

Permalink
Merge pull request #3801 from prckent/nonlocaloutput
Browse files Browse the repository at this point in the history
Tidy nonlocal output
  • Loading branch information
ye-luo authored Feb 3, 2022
2 parents 630f904 + 4928a86 commit 8b787d6
Showing 1 changed file with 8 additions and 4 deletions.
12 changes: 8 additions & 4 deletions src/QMCHamiltonians/NonLocalECPComponent.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -105,14 +105,18 @@ void NonLocalECPComponent::resize_warrays(int n, int m, int l)

void NonLocalECPComponent::print(std::ostream& os)
{
os << " Maximum angular mementum = " << lmax << std::endl;
os << " Maximum angular momentum = " << lmax << std::endl;
os << " Number of non-local channels = " << nchannel << std::endl;
for (int l = 0; l < nchannel; l++)
os << " l(" << l << ")=" << angpp_m[l] << std::endl;
os << " Cutoff radius = " << Rmax << std::endl;
os << " Spherical grids and weights: " << std::endl;
for (int ik = 0; ik < nknot; ik++)
os << " " << sgridxyz_m[ik] << std::setw(20) << sgridweight_m[ik] << std::endl;
os << " Number of spherical integration grid points = " << nknot << std::endl;
if (outputManager.isActive(Verbosity::HIGH))
{
os << " Spherical grid and weights: " << std::endl;
for (int ik = 0; ik < nknot; ik++)
os << " " << sgridxyz_m[ik] << std::setw(20) << sgridweight_m[ik] << std::endl;
}
}

NonLocalECPComponent::RealType NonLocalECPComponent::evaluateOne(ParticleSet& W,
Expand Down

0 comments on commit 8b787d6

Please sign in to comment.