File tree 1 file changed +13
-0
lines changed
1 file changed +13
-0
lines changed Original file line number Diff line number Diff line change @@ -4226,6 +4226,13 @@ def get_modredundant(f, n):
4226
4226
self .other ["energy" ] = float (tmp [idx + 1 ])
4227
4227
self .other ["scf_energy" ] = float (tmp [idx + 1 ])
4228
4228
4229
+ elif line .startswith (" Entering Link" ):
4230
+ n_routes = 0
4231
+ while ("route %i" % n_routes ) in self .other :
4232
+ n_routes += 1
4233
+ self .other ["route %i" % n_routes ] = route
4234
+ route = None
4235
+
4229
4236
elif line .startswith (" Energy= " ):
4230
4237
self .other ["energy" ] = float (line .split ()[1 ])
4231
4238
@@ -4334,9 +4341,13 @@ def get_modredundant(f, n):
4334
4341
highest_state = 0
4335
4342
done = False
4336
4343
read_states = False
4344
+ stability_test = False
4337
4345
while not done :
4338
4346
n += 1
4339
4347
uv_vis += line
4348
+ if "Eigenvectors of the stability matrix" in line :
4349
+ stability_test = True
4350
+ break
4340
4351
if not read_states and line .strip () and line .split ()[0 ].isdigit ():
4341
4352
state = int (line .split ()[0 ])
4342
4353
if state > highest_state :
@@ -4353,6 +4364,8 @@ def get_modredundant(f, n):
4353
4364
self .other ["energy" ] = float (nrg .group (2 ))
4354
4365
4355
4366
line = f .readline ()
4367
+ if stability_test :
4368
+ continue
4356
4369
try :
4357
4370
self .other ["uv_vis" ] = ValenceExcitations (
4358
4371
uv_vis , style = "gaussian"
You can’t perform that action at this time.
0 commit comments