diff --git a/examples/horton3/runall.sh b/examples/horton3/runall.sh index 27b026f..983d3f6 100755 --- a/examples/horton3/runall.sh +++ b/examples/horton3/runall.sh @@ -17,7 +17,7 @@ # You should have received a copy of the GNU General Public License # along with this program; if not, see # -- - +set -e denspart-from-horton3 h2o_sto3g.fchk density.npz denspart density.npz results.npz denspart-write-extxyz results.npz results.xyz diff --git a/src/denspart/adapters/horton3.py b/src/denspart/adapters/horton3.py index 6dad777..1e67094 100644 --- a/src/denspart/adapters/horton3.py +++ b/src/denspart/adapters/horton3.py @@ -116,7 +116,7 @@ def _setup_grid(atnums, atcoords, nrad, nang, store_atgrids): becke._radii[54] = 3.5 oned = GaussChebyshev(nrad) rgrid = BeckeRTransform(1e-4, 1.5).transform_1d_grid(oned) - grid = MolGrid.from_size(atnums, atcoords, rgrid, nang, becke, store=store_atgrids) + grid = MolGrid.from_size(atnums, atcoords, nang, rgrid, becke, store=store_atgrids) assert np.isfinite(grid.points).all() assert np.isfinite(grid.weights).all() assert (grid.weights >= 0).all() @@ -154,7 +154,7 @@ def _compute_stuff(iodata, points, gradient, orbitals, chunk_size): ) coeffs, occs = iodata.mo.coeffs, iodata.mo.occs one_rdm = np.dot(coeffs * occs, coeffs.T) - basis, coord_types = from_iodata(iodata) + basis = from_iodata(iodata) # Prepare result dictionary. result = {"density": np.zeros(len(points))} @@ -179,12 +179,12 @@ def _compute_stuff(iodata, points, gradient, orbitals, chunk_size): print(f"Computing stuff: {istart} ... {iend} / {len(points)}") # Basis functions are computed upfront for efficiency. print(" basis") - basis_grid = evaluate_basis(basis, points[istart:iend], coord_type=coord_types) + basis_grid = evaluate_basis(basis, points[istart:iend]) if gradient: print(" basis_gradient") basis_gradient_grid = np.array( [ - evaluate_deriv_basis(basis, points[istart:iend], orders, coord_type=coord_types) + evaluate_deriv_basis(basis, points[istart:iend], orders) for orders in np.identity(3, dtype=int) ] )