Fix undefined variable in tdscf._lr_eig

sunqm · Nov 17, 2024 · d93d403 · d93d403
1 parent fee6c15
commit d93d403
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/pyscf/tdscf/_lr_eig.py b/pyscf/tdscf/_lr_eig.py
@@ -290,7 +290,6 @@ def eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=None,
     heff = None
     e = None
     v = None
-    conv_last = conv = np.zeros(nroots, dtype=bool)
 
     if x0sym is not None:
         x0_ir = np.asarray(x0sym)
@@ -299,6 +298,8 @@ def eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=None,
     fresh_start = True
     for icyc in range(max_cycle):
         if fresh_start:
+            vlast = None
+            conv_last = conv = np.zeros(nroots, dtype=bool)
             xs = np.zeros((0, x0_size))
             ax = np.zeros((0, x0_size))
             row1 = 0
@@ -370,7 +371,7 @@ def eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=None,
 
         w, e, elast = w[:space_inc], w[:nroots], e
         v = v[:,:space_inc]
-        if not fresh_start:
+        if not fresh_start and vlast is not None:
             elast, conv_last = _sort_elast(elast, conv, vlast, v[:,:nroots], log)
         vlast = v[:,:nroots]