bug fix

pyscf · Apr 26, 2024 · c2081e2 · c2081e2
1 parent ad57ac2
commit c2081e2
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py
@@ -139,10 +139,10 @@ def pcm_grad_scanner(mol):
         for ix in range(3):
             dv = numpy.zeros_like(coords)
             dv[ia,ix] = eps
-            mol.set_geom_(coords + dv, unit='Bohr'
+            mol.set_geom_(coords + dv, unit='Bohr')
             g0 = pcm_grad_scanner(mol)
 
-            mol.set_geom_(coords - dv, unit='Bohr'
+            mol.set_geom_(coords - dv, unit='Bohr')
             g1 = pcm_grad_scanner(mol)
             de[ia,:,ix] = (g0 - g1)/2.0/eps
     t1 = log.timer_debug1('solvent energy', *t1)
@@ -176,10 +176,10 @@ def pcm_vmat_scanner(mol):
         for ix in range(3):
             dv = numpy.zeros_like(coords)
             dv[ia,ix] = eps
-            mol.set_geom_(coords + dv, unit='Bohr'
+            mol.set_geom_(coords + dv, unit='Bohr')
             vmat0 = pcm_vmat_scanner(mol)
 
-            mol.set_geom_(coords - dv, unit='Bohr'
+            mol.set_geom_(coords - dv, unit='Bohr')
             vmat1 = pcm_vmat_scanner(mol)
 
             grad_vmat = (vmat0 - vmat1)/2.0/eps