diff --git a/pysisyphus/diabatization/coulomb_eta.py b/pysisyphus/diabatization/coulomb_eta.py index 49c658251..543ad97c2 100755 --- a/pysisyphus/diabatization/coulomb_eta.py +++ b/pysisyphus/diabatization/coulomb_eta.py @@ -26,6 +26,10 @@ from pysisyphus.wavefunction.localization import JacobiSweepResult +# TODO: rename eta to epsilon. Why did I call all this ER-eta instead of +# ER-epsilon? + + # Wrap gradient and Hessian functions, so they only have to be set up # once and can be reused later. __jac_func = None diff --git a/pysisyphus/io/cube.py b/pysisyphus/io/cube.py index 6d04e6d65..7c1c0d425 100644 --- a/pysisyphus/io/cube.py +++ b/pysisyphus/io/cube.py @@ -165,6 +165,10 @@ class Cube: comment1: str = "Generated by pysisyphus" comment2: str = "" + @property + def vol_element(self): + return np.prod(np.diag(self.axes)) + @staticmethod def from_file(fn): return parse_cube(fn) diff --git a/tests/test_diabatization/test_diabatization.py b/tests/test_diabatization/test_diabatization.py index 63c7d11a3..5c65ea8b0 100644 --- a/tests/test_diabatization/test_diabatization.py +++ b/tests/test_diabatization/test_diabatization.py @@ -51,6 +51,7 @@ def test_diabatization_driver(dia_kinds, this_dir): cube_kinds=dia_driver.CubeKind.NONE, out_dir=out_dir, force=True, + h5_fn=out_dir / "00_bena2_cat_dia_result.h5", ) # Only one key will be present key = list(dia_results.keys())[0]