LCPQ/EMSL_Basis_Set_Exchange_Local
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Fix string_to_nb_mo

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This commit is contained in:
Thomas Applencourt 2015-03-12 09:53:52 +01:00
parent b5471ae36d
commit 5c2e20af96
1 changed files with 5 additions and 7 deletions
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src/EMSL_local.py
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@ -76,16 +76,14 @@ def string_to_nb_mo(str_l):
d = {"S": 3,
"P": 5,
"D": 7,
"F": 9,
"L": 8}
"D": 7}
if str_l in d:
return d[str_l]
# ord("G") = 72 and ord("Z") = 87
elif 72 <= ord(str_l) <= 87:
# orf("G") = 72 and l = 4 so ofset if 68
return 2 * (ord(str_l) - 68) + 1
# ord("F") = 70 and ord("Z") = 87
elif 70 <= ord(str_l) <= 87:
# ord("F") = 70 and l = 4 so ofset if 66
return 2 * (ord(str_l) - 66) + 1
else:
raise BaseException