Permalink
Browse files

Merge pull request #1210 from andysim/fmtlibcubeprop

fmt: clang-format libcubeprop
  • Loading branch information...
loriab committed Sep 7, 2018
2 parents 543b393 + 9166180 commit 2fc49f36ad53ec2720ccb3683d48defaa13279a6
@@ -286,7 +286,8 @@ void CubicScalarGrid::write_cube_file(double* v, const std::string& name, const
// Atoms of molecule (Z, Q?, x, y, z)
for (int A = 0; A < mol_->natom(); A++) {
fprintf(fh, "%3d %10.6f %10.6f %10.6f %10.6f\n", (int)mol_->true_atomic_number(A), 0.0, mol_->x(A), mol_->y(A), mol_->z(A));
fprintf(fh, "%3d %10.6f %10.6f %10.6f %10.6f\n", (int)mol_->true_atomic_number(A), 0.0, mol_->x(A), mol_->y(A),
mol_->z(A));
}
// Data, striped (x, y, z)
@@ -741,4 +742,4 @@ std::string CubicScalarGrid::ecp_header() {
}
return ecp_head.str();
}
}
} // namespace psi
@@ -198,6 +198,6 @@ class CubicScalarGrid {
std::string ecp_header();
};
} // End namespace
} // namespace psi
#endif
@@ -254,4 +254,4 @@ void CubeProperties::compute_basis_functions(const std::vector<int>& indices, co
}
void CubeProperties::compute_LOL(std::shared_ptr<Matrix> D, const std::string& key) { grid_->compute_LOL(D, key); }
void CubeProperties::compute_ELF(std::shared_ptr<Matrix> D, const std::string& key) { grid_->compute_ELF(D, key); }
}
} // namespace psi
@@ -116,6 +116,6 @@ class PSI_API CubeProperties {
/// Returns Orbital Basis Set
std::shared_ptr<BasisSet> basisset() { return basisset_; }
};
}
} // namespace psi
#endif

0 comments on commit 2fc49f3

Please sign in to comment.