LCPQ/EMSL_Basis_Set_Exchange_Local
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Bug cause by a = b = []

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This commit is contained in:
Thomas Applencourt 2015-01-09 14:26:54 +01:00
parent 01d5928155
commit 5314b7b204
2 changed files with 5 additions and 4 deletions
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1
EMSL_api.py
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@ -92,7 +92,6 @@ if __name__ == '__main__':
basis_name = arguments["--basis"] basis_name = arguments["--basis"]
elts = arguments["--atom"] elts = arguments["--atom"]
print arguments["--with_l"]
l = e.get_basis(basis_name, elts,arguments["--with_l"]) l = e.get_basis(basis_name, elts,arguments["--with_l"])
str_ = "\n\n".join(l) + "\n" str_ = "\n\n".join(l) + "\n"

8
src/EMSL_utility.py
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@ -307,13 +307,15 @@ class EMSL_local:
l_line = [l_line_raw[0]] l_line = [l_line_raw[0]]
for type_, begin, end in get_list_type(l_line_raw): for symmetry, begin, end in get_list_type(l_line_raw):
if not(with_l) and type_ in "L": if not(with_l) and symmetry in "L":
body_s = body_p = [] body_s = []
body_p = []
for i_l in l_line_raw[begin + 1:end]: for i_l in l_line_raw[begin + 1:end]:
a = i_l.split() a = i_l.split()
common = "{:>3}".format(a[0]) common = "{:>3}".format(a[0])