Update geometric_solver output msg

pyscf/geomopt/__init__.py

@@ -17,5 +17,11 @@
 from .addons import as_pyscf_method
 
 def optimize(method, *args, **kwargs):
-    from . import berny_solver
-    return berny_solver.optimize(method, *args, **kwargs)
+    try:
+        from . import geometric_solver as geom
+    except ImportError as e1:
+        try:
+            from . import berny_solver as geom
+        except ImportError as e2:
+            raise e1
+    return geom.optimize(method, *args, **kwargs)

pyscf/geomopt/geometric_solver.py

@@ -49,6 +49,7 @@ def __init__(self, scanner):
 
         self.scanner = scanner
         self.cycle = 0
+        self.e_last = 0
         self.callback = None
         self.maxsteps = 100
         self.assert_convergence = False
@@ -60,15 +61,19 @@ def calc_new(self, coords, dirname):
 
         g_scanner = self.scanner
         mol = self.mol
-        lib.logger.note(g_scanner, '\nGeometry optimization step %d', self.cycle)
         self.cycle += 1
+        lib.logger.note(g_scanner, '\nGeometry optimization cycle %d', self.cycle)
 
         # geomeTRIC requires coords and gradients in atomic unit
         coords = coords.reshape(-1,3)
         if g_scanner.verbose >= lib.logger.NOTE:
             dump_mol_geometry(mol, coords*lib.param.BOHR)
         mol.set_geom_(coords, unit='Bohr')
         energy, gradients = g_scanner(mol)
+        lib.logger.note(g_scanner,
+                        'cycle %d: E = %.12g  dE = %g  norm(grad) = %g', self.cycle,
+                        energy, energy - self.e_last, numpy.linalg.norm(gradients))
+        self.e_last = energy
 
         if callable(self.callback):
             self.callback(locals())