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fixing some issues with gaussian stability analysis and multiple links
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fileIO.py

+13
Original file line numberDiff line numberDiff line change
@@ -4226,6 +4226,13 @@ def get_modredundant(f, n):
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self.other["energy"] = float(tmp[idx + 1])
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self.other["scf_energy"] = float(tmp[idx + 1])
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elif line.startswith(" Entering Link"):
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n_routes = 0
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while ("route %i" % n_routes) in self.other:
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n_routes += 1
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self.other["route %i" % n_routes] = route
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route = None
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elif line.startswith(" Energy= "):
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self.other["energy"] = float(line.split()[1])
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@@ -4334,9 +4341,13 @@ def get_modredundant(f, n):
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highest_state = 0
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done = False
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read_states = False
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stability_test = False
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while not done:
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n += 1
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uv_vis += line
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if "Eigenvectors of the stability matrix" in line:
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stability_test = True
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break
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if not read_states and line.strip() and line.split()[0].isdigit():
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state = int(line.split()[0])
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if state > highest_state:
@@ -4353,6 +4364,8 @@ def get_modredundant(f, n):
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self.other["energy"] = float(nrg.group(2))
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line = f.readline()
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if stability_test:
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continue
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try:
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self.other["uv_vis"] = ValenceExcitations(
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uv_vis, style="gaussian"

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