LCPQ/resultsFile
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Merge branch 'master' into 'master'

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correcting the phase in the CSF information in the gamessfile module

See merge request scemama/resultsFile!2
This commit is contained in:
Anthony Scemama 2022-02-07 08:25:30 +00:00
commit 6ddb0d49ea
1 changed files with 38 additions and 25 deletions
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25
resultsFile/Modules/gamessFile.py
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@ -1301,12 +1301,25 @@ class gamessFile(resultsFile.resultsFileX):
mo = [] mo = []
for i in mostr: for i in mostr:
mo.append (int(i)) mo.append (int(i))
p_count=0 # Calculate the phase based on the the number of swaps in the determinant
for j in range ( len(mo) ): p_count=0; done = False
if mo[j] < 0: while (not done):
for l in range ( j+1, len(mo) ): swaps = 0
if mo[l] > 0: for j in range ( len(mo) -1 ):
p_count+=1 if (abs(mo[j]) > abs(mo[j+1])):
tmp = mo[j]
mo[j] = mo[j+1]
mo[j+1] = tmp
swaps += 1
elif (abs(mo[j]) == abs(mo[j+1])):
if (mo[j] < 0):
mo[j] = -mo[j]
mo[j+1] = -mo[j+1]
swaps += 1
if (swaps == 0):
done = True
else:
p_count += swaps
coef = float (buffer[0])*(-1.0)**p_count coef = float (buffer[0])*(-1.0)**p_count
tempcsf_a = [] tempcsf_a = []
tempcsf_b = [] tempcsf_b = []