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Fix issue #2
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@ -1023,26 +1023,30 @@ class gamessFile(resultsFile.resultsFileX):
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begin = pos
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# Build vectors
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pos = begin
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lmax = len(orbnum)+4
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for l in range(4,lmax):
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lmax = len(orbnum)
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for l in range(lmax):
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pos = begin
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line = self.text[pos]
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line = line.replace('-',' -').split()
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line = [line[:5].strip(), line[5:8].strip(), line[8:11].strip(), line[11:14].strip()] \
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+ line[14:].replace('-',' -').split()
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v = orbital()
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v.set = index
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v.basis = self.basis
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if len(eigval)>0: v.eigenvalue = eigval[l-4]
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if len(syms) >0: v.sym = syms[l-4]
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while len(line) > 0 and pos < end:
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if len(eigval)>0: v.eigenvalue = eigval[l]
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if len(syms) >0: v.sym = syms[l]
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print(self.text[pos].strip())
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while len(line) > 4 and pos < end:
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try:
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bid = int(line[2])
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except ValueError:
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line.insert(2,str(curatom))
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self.text[pos] = ' '.join(line)
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v.vector.append(float(line[l]))
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v.vector.append(float(line[l+4]))
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pos += 1
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line = self.text[pos]
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line = line.replace('-',' -').split()
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line = [line[:5].strip(), line[5:8].strip(), line[8:11].strip(), line[11:14].strip()] \
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+ line[14:].replace('-',' -').split()
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print(line)
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vectors.append(v)
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self._mo_sets[index] = vectors
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if 'BOYS' in self._mo_sets:
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@ -416,7 +416,9 @@ def usage(fileType):
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print("Options:")
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print("--------")
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print("")
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for o in fileType.defined_vars + resultsFileX.defined_vars:
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l = fileType.defined_vars + resultsFileX.defined_vars
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l.sort()
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for o in l:
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line = (" --"+o).ljust(30)+': '
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for l in fileType.local_vars:
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if l[0] == o:
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