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https://gitlab.com/scemama/resultsFile.git
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Add normf in gamessFile
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parent
c37c5a441c
commit
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@ -44,7 +44,7 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
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"closed_mos", "active_mos", "virtual_mos", \
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"closed_mos", "active_mos", "virtual_mos", \
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"determinants_mo_type", "det_coefficients", \
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"determinants_mo_type", "det_coefficients", \
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"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
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"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
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"csf", "num_states", "two_e_int_ao_filename", "pseudo",
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"csf", "num_states", "two_e_int_ao_filename", "pseudo", "normf", \
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"one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
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"one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
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class gamessFile(resultsFile.resultsFileX):
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class gamessFile(resultsFile.resultsFileX):
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@ -63,6 +63,25 @@ class gamessFile(resultsFile.resultsFileX):
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exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals())
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exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals())
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exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals())
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exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals())
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def get_normf(self):
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try:
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getattr(self,'_normf')
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except AttributeError:
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self._normf = None
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if self._normf is None:
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self._normf=0
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try:
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self.find_string("RUN TITLE")
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self.find_next_string("NORMF = ")
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pos = self._pos
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self._normf = int(self.text[pos].split("=")[1].split()[0])
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except IndexError:
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pass
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return self._normf
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normf = property (get_normf, None)
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def get_multiplicity(self):
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def get_multiplicity(self):
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if self._multiplicity is None:
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if self._multiplicity is None:
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try:
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try:
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