Update geometry callback example

pyscf · Nov 9, 2019 · 6d9d13c · 6d9d13c
1 parent 91b6a16
commit 6d9d13c
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/examples/geomopt/20-callback.py b/examples/geomopt/20-callback.py
@@ -23,7 +23,16 @@ def cb(envs):
     mf = envs['g_scanner'].base
     mf.analyze(verbose=4)
 
+#
+# Method 1: Pass callback to optimize function
+#
 geometric_solver.optimize(mf, callback=cb)
 
 berny_solver.optimize(mf, callback=cb)
 
+#
+# Method 2: Add callback to geometry optimizer
+#
+opt = mf.nuc_grad_method().as_scanner().optimizer()
+opt.callback = cb
+opt.kernel()