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Fix CCSD(T)-F12 energy parsing #2816

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Merged
JacksonBurns merged 1 commit into from
Jul 2, 2025
Merged

Fix CCSD(T)-F12 energy parsing #2816

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9 changes: 7 additions & 2 deletions arkane/ess/molpro.py
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Original file line number Diff line number Diff line change
Expand Up @@ -336,6 +336,7 @@ def load_energy(self, zpe_scale_factor=1.):
f12b = True # MRCI could also have a v(4+)z basis, so don't break yet
elif 'ccsd' in line.lower() and 'f12' in line.lower():
f12 = True
f12a_section, f12b_section = False, False
elif 'mrci' in line.lower():
mrci = True
f12a, f12b = False, False
Expand All @@ -350,11 +351,15 @@ def load_energy(self, zpe_scale_factor=1.):
# Search for e_elect
for line in lines:
if f12 and f12a:
if ('CCSD(T)-F12a' in line or 'CCSD(T)-F12/' in line and '!' not in line) and 'energy' in line:
if 'F12a energy' in line:
f12a_section, f12b_section = True, False
if 'CCSD(T)-F12' in line and 'energy' in line and f12a_section:
e_elect = float(line.split()[-1])
break
elif f12 and f12b:
if 'CCSD(T)-F12b' in line and 'energy' in line:
if 'F12b energy' in line:
f12a_section, f12b_section = False, True
if 'CCSD(T)-F12' in line and 'energy' in line and f12b_section:
e_elect = float(line.split()[-1])
break
elif mrci:
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2 changes: 1 addition & 1 deletion test/arkane/ess/molproTest.py
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Expand Up @@ -110,7 +110,7 @@ def test_load_rad_from_molpro_log_f12(self):

log = MolproLog(os.path.join(self.data_path, "C5OH5_CCSD(T)_F12.out"))
e0 = log.load_energy()
assert round(abs(e0 / constants.Na / constants.E_h - -268.317057640597), 5) == 0
assert round(abs(e0 / constants.Na / constants.E_h - -268.336320614452), 5) == 0

def test_load_hosi_from_molpro_log(self):
"""
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