diff --git a/resultsFile/Modules/gamessFile.py b/resultsFile/Modules/gamessFile.py index bc4a93d..2832a0b 100755 --- a/resultsFile/Modules/gamessFile.py +++ b/resultsFile/Modules/gamessFile.py @@ -1023,26 +1023,30 @@ class gamessFile(resultsFile.resultsFileX): begin = pos # Build vectors pos = begin - lmax = len(orbnum)+4 - for l in range(4,lmax): + lmax = len(orbnum) + for l in range(lmax): pos = begin line = self.text[pos] - line = line.replace('-',' -').split() + line = [line[:5].strip(), line[5:8].strip(), line[8:11].strip(), line[11:14].strip()] \ + + line[14:].replace('-',' -').split() v = orbital() v.set = index v.basis = self.basis - if len(eigval)>0: v.eigenvalue = eigval[l-4] - if len(syms) >0: v.sym = syms[l-4] - while len(line) > 0 and pos < end: + if len(eigval)>0: v.eigenvalue = eigval[l] + if len(syms) >0: v.sym = syms[l] + print(self.text[pos].strip()) + while len(line) > 4 and pos < end: try: bid = int(line[2]) except ValueError: line.insert(2,str(curatom)) self.text[pos] = ' '.join(line) - v.vector.append(float(line[l])) + v.vector.append(float(line[l+4])) pos += 1 line = self.text[pos] - line = line.replace('-',' -').split() + line = [line[:5].strip(), line[5:8].strip(), line[8:11].strip(), line[11:14].strip()] \ + + line[14:].replace('-',' -').split() + print(line) vectors.append(v) self._mo_sets[index] = vectors if 'BOYS' in self._mo_sets: diff --git a/resultsFile/__init__.py b/resultsFile/__init__.py index 98ef7a3..34a415a 100755 --- a/resultsFile/__init__.py +++ b/resultsFile/__init__.py @@ -416,7 +416,9 @@ def usage(fileType): print("Options:") print("--------") print("") - for o in fileType.defined_vars + resultsFileX.defined_vars: + l = fileType.defined_vars + resultsFileX.defined_vars + l.sort() + for o in l: line = (" --"+o).ljust(30)+': ' for l in fileType.local_vars: if l[0] == o: