LCPQ/resultsFile
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Add normf in gamessFile

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This commit is contained in:
Anthony Scemama 2021-10-05 12:03:31 +02:00
parent c37c5a441c
commit 202a426062
1 changed files with 20 additions and 1 deletions
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21
resultsFile/Modules/gamessFile.py
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@ -44,7 +44,7 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
"closed_mos", "active_mos", "virtual_mos", \
"determinants_mo_type", "det_coefficients", \
"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
"csf", "num_states", "two_e_int_ao_filename", "pseudo",
"csf", "num_states", "two_e_int_ao_filename", "pseudo", "normf", \
"one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
class gamessFile(resultsFile.resultsFileX):
@ -63,6 +63,25 @@ class gamessFile(resultsFile.resultsFileX):
exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals())
exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals())
def get_normf(self):
try:
getattr(self,'_normf')
except AttributeError:
self._normf = None
if self._normf is None:
self._normf=0
try:
self.find_string("RUN TITLE")
self.find_next_string("NORMF = ")
pos = self._pos
self._normf = int(self.text[pos].split("=")[1].split()[0])
except IndexError:
pass
return self._normf
normf = property (get_normf, None)
def get_multiplicity(self):
if self._multiplicity is None:
try: