Scheduled maintenance on Monday 2019-06-24 between 10:00-11:00 CEST

Gaussian parser with ground and excited state energies

parent 8fcd1fc2
......@@ -125,11 +125,7 @@ mainFileDescription = SM(
startReStr = r"\s*E2 =\s*",
forwardMatch = True,
subMatchers = [
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SM(r"\s*E2 =\s*(?P<x_gaussian_mp2_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P<x_gaussian_mp2_energy__hartree>[-+0-9EeDd.]+)"),
=======
SM(r"\s*E2 =\s*(?P<x_gaussian_mp2_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P<x_gaussian_mp2_energy__hartree>[-+0-9EeDd.]+)"),
>>>>>>> Gaussian parser with ground and excited state energies
SM(r"\s*E3=\s*(?P<x_gaussian_mp3_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP3=\s*(?P<x_gaussian_mp3_energy__hartree>[-+0-9EeDd.]+)\s*"),
SM(r"\s*E4\(DQ\)=\s*(?P<x_gaussian_mp4dq_correction_energy__hartree>[-+0-9EeDd.]+)\s*UMP4\(DQ\)=\s*(?P<x_gaussian_mp4dq_energy__hartree>[-+0-9EeDd.]+)\s*"),
SM(r"\s*E4\(SDQ\)=\s*(?P<x_gaussian_mp4sdq_correction_energy__hartree>[-+0-9EeDd.]+)\s*UMP4\(SDQ\)=\s*(?P<x_gaussian_mp4sdq_energy__hartree>[-+0-9EeDd.]+)"),
......@@ -495,16 +491,9 @@ class GaussianParserContext(object):
Check for convergence of geometry optimization.
"""
# write SCF convergence and reset
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backend.addValue('x_gaussian_single_configuration_calculation_converged', self.scfConvergence)
backend.addValue('energy_total', self.scfenergyconverged[-1])
=======
backend.addValue('single_configuration_calculation_converged', self.scfConvergence)
>>>>>>> Gaussian parser with ground and excited state energies
=======
backend.addValue('single_configuration_calculation_converged', self.scfConvergence)
>>>>>>> Gaussian parser with ground and excited state energies
self.scfConvergence = False
# start with -1 since zeroth iteration is the initialization
self.scfIterNr = -1
......@@ -1083,11 +1072,7 @@ class GaussianParserContext(object):
methodreal = method2
else:
for n in range(2,9):
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if method2[0:n] in methodDict.keys():
=======
if method2[0:n] in methodDict.keys():
>>>>>>> Gaussian parser with ground and excited state energies
if method2[0:n] in xcDict.keys():
method = 'DFT'
methodWrite = True
......@@ -1098,11 +1083,7 @@ class GaussianParserContext(object):
if method2[0:9] == 'CBSEXTRAP':
method = method2[0:9]
methodWrite = True
<<<<<<< HEAD
methodreal = method2
=======
methodreal = method2
>>>>>>> Gaussian parser with ground and excited state energies
rest = settings.split('/')[1].replace("'","").replace("]","")
rest = rest.upper()
for x in rest.split():
......@@ -1151,11 +1132,7 @@ class GaussianParserContext(object):
basissetWrite = True
basissetreal = '6-31' + method2[4:]
slashes = settings.count('/')
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if slashes > 1:
=======
if slashes > 1:
>>>>>>> Gaussian parser with ground and excited state energies
rest2 = settings.split()[1]
rest2 = rest2.upper()
for z in rest2.split('/'):
......
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