LCPQ/resultsFile
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Fix issue #2

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This commit is contained in:
Anthony Scemama 2022-09-28 16:35:52 +02:00
parent d44905833e
commit 6df4a27d7d
2 changed files with 15 additions and 9 deletions
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20
resultsFile/Modules/gamessFile.py
View File

@ -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:

4
resultsFile/__init__.py
View File

@ -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: