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https://gitlab.com/scemama/resultsFile.git
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Fixed Gamess with symmetry
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e5d9ceeb38
commit
ca97e90da3
@ -601,9 +601,13 @@ class gamessFile(resultsFile):
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end = self._pos
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pos += 4
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basis_read = []
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atom = []
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while pos < end:
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line = self.text[pos].split()
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bf = []
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if len(line) == 1:
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basis_read.append(atom)
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atom = []
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while len(line) > 1:
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index = int(line[0])
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sym = line[1]
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@ -617,13 +621,32 @@ class gamessFile(resultsFile):
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pos += 1
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line = self.text[pos].split()
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if len(bf) > 0:
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basis_read.append( [index, sym, bf] )
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atom.append( [index, sym, bf] )
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pos += 1
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basis_read.append(atom)
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new_basis_read = []
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ib = 1
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for iatom in range(len(basis_read)):
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atom = basis_read[iatom]
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for (i, s, b) in atom:
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new_basis_read += [ [ib, s, b] ]
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ib += 1
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if iatom+1 < len(basis_read):
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while ib < basis_read[iatom+1][0][0]:
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for (i, s, b) in atom:
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new_basis_read += [ [ib, s, b] ]
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ib += 1
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basis_read = new_basis_read
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Nmax = basis_read[len(basis_read)-1][0]
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basis = [None for i in range(Nmax)]
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for b in basis_read:
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basis[b[0]-1] = [b[1],b[2]]
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NotNone = 0
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ReadNone = False
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for i in range(len(basis)-1,-1,-1):
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@ -673,6 +696,7 @@ class gamessFile(resultsFile):
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for i in mylist[-1:]:
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basis[k][0] = i
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k+=1
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for a,i in enumerate(self.atom_to_ao_range):
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for j in range(i[0]-1,i[1]):
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basis[j].append(a)
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