revert parts of prfo update

duartegroup · Jun 12, 2024 · 4130d48 · 4130d48
1 parent d39926b
commit 4130d48
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Showing 2 changed files with 6 additions and 3 deletions.
diff --git a/autode/opt/optimisers/prfo.py b/autode/opt/optimisers/prfo.py
@@ -109,7 +109,9 @@ def _initialise_run(self) -> None:
         """
         assert self._species is not None, "Must have a species to init"
 
-        self._build_internal_coordinates()
+        self._coords = CartesianCoordinates(self._species.coordinates).to(
+            "dic"
+        )
         self._update_hessian_gradient_and_energy()
         return None
 

diff --git a/tests/test_opt/test_prfo.py b/tests/test_opt/test_prfo.py
@@ -67,6 +67,7 @@ def test_diels_alder_ts_opt():
         print(xyz_file_string, file=file)
 
     mol = Molecule("init.xyz")
-    PRFOptimiser.optimise(mol, method=xtb, maxiter=50, init_alpha=0.1)
+    PRFOptimiser.optimise(mol, method=xtb, maxiter=30, init_alpha=0.05)
+    mol.print_xyz_file(filename="/Users/shoubhikrajmaiti/ts.xyz")
     assert has_single_imag_freq_at_xtb_level(mol)
-    # print(mol.imaginary_frequencies)  # should be ~600 cm-1
+    print(mol.imaginary_frequencies)  # should be ~600 cm-1