diff --git a/vayesta/solver/hamiltonian.py b/vayesta/solver/hamiltonian.py index c0ccd940..3ccf4c76 100644 --- a/vayesta/solver/hamiltonian.py +++ b/vayesta/solver/hamiltonian.py @@ -1,3 +1,4 @@ +import os import dataclasses from typing import Optional @@ -309,7 +310,11 @@ def pad(a, diag_val): # Copy over all output controls from original mol object. clusmol.verbose = self.orig_mf.mol.verbose if self.orig_mf.mol.output is not None: - clusmol.output = f"f{self._fragment.id}_{self.orig_mf.mol.output}" + fid = self._fragment.id + output = self.orig_mf.mol.output + dirname = os.path.dirname(output) + basename = os.path.basename(output) + clusmol.output = os.path.join(dirname, f"f{fid}_{basename}") self.log.debugv("Setting solver output file to %s", clusmol.output) # Set information as required for our cluster. clusmol.nelec = self.nelec